Entering Gaussian System, Link 0=g16 Input=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_chloroform.com Output=Ravuconazole_Conformer3D_COMPOUND_CID_467825_APF_opt_chloroform.log Initial command: /opt/g16/l1.exe "/tmp/Gau-123530.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= 123532. 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=chloroform) ---------------------------------------------------------------------- 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=7,74=-43,75=-5/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 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=7,74=-43,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 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 : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ 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 = 0.00851 SCF Done: E(RAPF) = -1794.20516972 A.U. after 14 cycles NFock= 14 Conv=0.47D-08 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01256 -24.77672 -24.76686 -19.19542 -14.47686 Alpha occ. eigenvalues -- -14.41278 -14.38191 -14.37608 -14.37441 -10.31630 Alpha occ. eigenvalues -- -10.31239 -10.30194 -10.29239 -10.28914 -10.27091 Alpha occ. eigenvalues -- -10.27035 -10.26571 -10.26382 -10.26133 -10.25723 Alpha occ. eigenvalues -- -10.24999 -10.24514 -10.24247 -10.24118 -10.23833 Alpha occ. eigenvalues -- -10.23547 -10.23444 -10.23350 -10.23033 -10.22787 Alpha occ. eigenvalues -- -10.20402 -8.02897 -5.97539 -5.97177 -5.96910 Alpha occ. eigenvalues -- -1.26117 -1.25650 -1.12192 -1.06091 -1.00148 Alpha occ. eigenvalues -- -0.94042 -0.93140 -0.90004 -0.89884 -0.87657 Alpha occ. eigenvalues -- -0.84627 -0.82937 -0.81819 -0.79135 -0.78416 Alpha occ. eigenvalues -- -0.78345 -0.76481 -0.74743 -0.69091 -0.67465 Alpha occ. eigenvalues -- -0.65696 -0.65629 -0.65426 -0.64254 -0.62411 Alpha occ. eigenvalues -- -0.61728 -0.60520 -0.58256 -0.57463 -0.56301 Alpha occ. eigenvalues -- -0.55718 -0.55254 -0.53522 -0.53228 -0.51320 Alpha occ. eigenvalues -- -0.50999 -0.50001 -0.49254 -0.48891 -0.48202 Alpha occ. eigenvalues -- -0.47901 -0.47137 -0.46344 -0.46025 -0.45496 Alpha occ. eigenvalues -- -0.45065 -0.44757 -0.44519 -0.44284 -0.43727 Alpha occ. eigenvalues -- -0.42675 -0.41653 -0.41401 -0.40386 -0.40051 Alpha occ. eigenvalues -- -0.38872 -0.38613 -0.38273 -0.37687 -0.37581 Alpha occ. eigenvalues -- -0.37283 -0.37124 -0.36921 -0.36366 -0.35823 Alpha occ. eigenvalues -- -0.34490 -0.33729 -0.31641 -0.31027 -0.30496 Alpha occ. eigenvalues -- -0.30202 -0.29457 -0.28708 -0.28315 -0.28151 Alpha occ. eigenvalues -- -0.27452 -0.25998 -0.23954 Alpha virt. eigenvalues -- -0.06627 -0.03252 -0.01772 -0.01560 -0.00741 Alpha virt. eigenvalues -- -0.00347 0.01118 0.03379 0.03615 0.04306 Alpha virt. eigenvalues -- 0.08090 0.08688 0.10025 0.10729 0.10827 Alpha virt. eigenvalues -- 0.12400 0.12842 0.12956 0.13771 0.14519 Alpha virt. eigenvalues -- 0.14784 0.15149 0.15521 0.15701 0.16834 Alpha virt. eigenvalues -- 0.17186 0.17494 0.17643 0.18226 0.18449 Alpha virt. eigenvalues -- 0.18939 0.19831 0.20097 0.20868 0.21366 Alpha virt. eigenvalues -- 0.21751 0.22092 0.22577 0.23627 0.24319 Alpha virt. eigenvalues -- 0.25029 0.25345 0.25974 0.26859 0.27467 Alpha virt. eigenvalues -- 0.28937 0.29989 0.30187 0.30869 0.32150 Alpha virt. eigenvalues -- 0.33042 0.33480 0.34446 0.35352 0.36659 Alpha virt. eigenvalues -- 0.37544 0.38174 0.38817 0.40075 0.40664 Alpha virt. eigenvalues -- 0.43338 0.43750 0.44863 0.45142 0.48217 Alpha virt. eigenvalues -- 0.48726 0.50000 0.50432 0.50959 0.51808 Alpha virt. eigenvalues -- 0.52021 0.52617 0.52857 0.53474 0.54195 Alpha virt. eigenvalues -- 0.54266 0.54558 0.54894 0.55059 0.56295 Alpha virt. eigenvalues -- 0.57059 0.57395 0.57544 0.58333 0.58485 Alpha virt. eigenvalues -- 0.58796 0.59209 0.59384 0.59857 0.60402 Alpha virt. eigenvalues -- 0.60757 0.61163 0.61939 0.62226 0.62873 Alpha virt. eigenvalues -- 0.63766 0.64706 0.65115 0.65654 0.65807 Alpha virt. eigenvalues -- 0.66143 0.66230 0.66556 0.66704 0.67794 Alpha virt. eigenvalues -- 0.68615 0.69975 0.71107 0.71334 0.72620 Alpha virt. eigenvalues -- 0.72970 0.73759 0.74602 0.74907 0.75761 Alpha virt. eigenvalues -- 0.76895 0.77440 0.78291 0.78543 0.78999 Alpha virt. eigenvalues -- 0.79300 0.79909 0.80001 0.80741 0.81099 Alpha virt. eigenvalues -- 0.81773 0.82267 0.82730 0.83026 0.83754 Alpha virt. eigenvalues -- 0.84075 0.84420 0.84830 0.85782 0.86266 Alpha virt. eigenvalues -- 0.87113 0.87415 0.87970 0.88293 0.88578 Alpha virt. eigenvalues -- 0.89072 0.89662 0.90240 0.90704 0.91464 Alpha virt. eigenvalues -- 0.92633 0.93546 0.94125 0.95054 0.95544 Alpha virt. eigenvalues -- 0.95618 0.96114 0.97532 0.98332 0.98868 Alpha virt. eigenvalues -- 0.99401 0.99913 1.00382 1.01893 1.02519 Alpha virt. eigenvalues -- 1.03891 1.05029 1.05419 1.07392 1.09093 Alpha virt. eigenvalues -- 1.10671 1.11864 1.12711 1.13559 1.14056 Alpha virt. eigenvalues -- 1.15075 1.15583 1.16727 1.17045 1.17909 Alpha virt. eigenvalues -- 1.18724 1.19263 1.21112 1.21943 1.22089 Alpha virt. eigenvalues -- 1.22758 1.23210 1.25199 1.25745 1.27577 Alpha virt. eigenvalues -- 1.28228 1.28490 1.29934 1.30717 1.31363 Alpha virt. eigenvalues -- 1.32677 1.32973 1.34241 1.35114 1.35892 Alpha virt. eigenvalues -- 1.36563 1.36977 1.37242 1.37649 1.37910 Alpha virt. eigenvalues -- 1.38249 1.38917 1.39405 1.39991 1.41342 Alpha virt. eigenvalues -- 1.42825 1.43052 1.43582 1.44479 1.45309 Alpha virt. eigenvalues -- 1.46533 1.47437 1.48423 1.49281 1.49972 Alpha virt. eigenvalues -- 1.51511 1.51649 1.52282 1.53309 1.54552 Alpha virt. eigenvalues -- 1.56722 1.58498 1.59679 1.62692 1.63122 Alpha virt. eigenvalues -- 1.64694 1.65621 1.67827 1.68735 1.70356 Alpha virt. eigenvalues -- 1.71840 1.73306 1.74684 1.75123 1.75573 Alpha virt. eigenvalues -- 1.76396 1.76896 1.77295 1.78150 1.79582 Alpha virt. eigenvalues -- 1.80124 1.80336 1.80925 1.81408 1.81804 Alpha virt. eigenvalues -- 1.81840 1.82999 1.84683 1.85480 1.86103 Alpha virt. eigenvalues -- 1.87040 1.88374 1.89222 1.89910 1.91016 Alpha virt. eigenvalues -- 1.91483 1.91984 1.92497 1.93129 1.93245 Alpha virt. eigenvalues -- 1.93566 1.94020 1.94993 1.95715 1.96529 Alpha virt. eigenvalues -- 1.96652 1.97680 1.97914 1.98141 1.99932 Alpha virt. eigenvalues -- 2.00618 2.00870 2.02661 2.03647 2.05098 Alpha virt. eigenvalues -- 2.05362 2.06080 2.06181 2.06669 2.08313 Alpha virt. eigenvalues -- 2.08517 2.09716 2.10552 2.11128 2.12101 Alpha virt. eigenvalues -- 2.12345 2.12846 2.14416 2.15130 2.16281 Alpha virt. eigenvalues -- 2.17578 2.18405 2.20137 2.21367 2.22251 Alpha virt. eigenvalues -- 2.22886 2.24024 2.24650 2.25619 2.25929 Alpha virt. eigenvalues -- 2.26914 2.27359 2.27863 2.28465 2.29623 Alpha virt. eigenvalues -- 2.29933 2.30875 2.31022 2.32153 2.33072 Alpha virt. eigenvalues -- 2.34724 2.35181 2.35742 2.37027 2.37939 Alpha virt. eigenvalues -- 2.38794 2.39836 2.39923 2.40857 2.41370 Alpha virt. eigenvalues -- 2.42179 2.43914 2.45309 2.45772 2.46791 Alpha virt. eigenvalues -- 2.47806 2.49031 2.49129 2.50069 2.50345 Alpha virt. eigenvalues -- 2.51081 2.52565 2.53959 2.54293 2.55645 Alpha virt. eigenvalues -- 2.56954 2.57119 2.57770 2.58460 2.58729 Alpha virt. eigenvalues -- 2.58809 2.59459 2.60328 2.61185 2.61510 Alpha virt. eigenvalues -- 2.61737 2.64063 2.64770 2.65846 2.66366 Alpha virt. eigenvalues -- 2.67480 2.68696 2.69018 2.69289 2.69957 Alpha virt. eigenvalues -- 2.71928 2.73068 2.75162 2.75938 2.76206 Alpha virt. eigenvalues -- 2.77355 2.78674 2.79541 2.80378 2.82698 Alpha virt. eigenvalues -- 2.83391 2.83826 2.84598 2.87111 2.88952 Alpha virt. eigenvalues -- 2.89846 2.91526 2.91560 2.94130 2.94718 Alpha virt. eigenvalues -- 2.96707 2.98462 3.01725 3.04627 3.05391 Alpha virt. eigenvalues -- 3.06025 3.07301 3.09143 3.10783 3.13116 Alpha virt. eigenvalues -- 3.14225 3.18489 3.19249 3.20056 3.20378 Alpha virt. eigenvalues -- 3.24473 3.26095 3.27120 3.31057 3.32350 Alpha virt. eigenvalues -- 3.36176 3.36758 3.39418 3.40836 3.46193 Alpha virt. eigenvalues -- 3.47313 3.48146 3.48594 3.50479 3.52660 Alpha virt. eigenvalues -- 3.54813 3.56754 3.57641 3.78797 3.79982 Alpha virt. eigenvalues -- 3.84482 3.97250 4.03372 4.06713 4.08081 Alpha virt. eigenvalues -- 4.09324 4.10846 4.14894 4.15528 4.16386 Alpha virt. eigenvalues -- 4.18277 4.19814 4.23325 4.29352 4.32816 Alpha virt. eigenvalues -- 4.36766 4.37724 4.42237 4.43522 4.44027 Alpha virt. eigenvalues -- 4.44858 4.49120 4.53896 4.60175 4.64832 Alpha virt. eigenvalues -- 4.64992 4.77009 4.87281 4.91891 5.33054 Alpha virt. eigenvalues -- 5.70433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.348255 -0.000056 -0.000000 -0.000010 0.000009 -0.082277 2 F -0.000056 9.104349 -0.000001 0.000014 -0.000522 -0.000000 3 F -0.000000 -0.000001 9.079683 0.000000 -0.000000 -0.000000 4 O -0.000010 0.000014 0.000000 8.226655 -0.005537 0.003672 5 N 0.000009 -0.000522 -0.000000 -0.005537 6.765378 0.000010 6 N -0.082277 -0.000000 -0.000000 0.003672 0.000010 6.896949 7 N -0.000002 -0.000003 -0.000000 -0.018226 0.257400 0.000003 8 N 0.000000 0.000002 -0.000000 -0.000017 -0.074647 0.000000 9 N -0.000000 0.000000 0.000000 -0.000000 0.000000 -0.000000 10 C -0.001727 0.000789 0.000000 0.224670 -0.036944 -0.003219 11 C -0.065302 -0.006044 -0.000000 -0.064462 0.003803 -0.064248 12 C 0.002365 -0.003667 -0.000000 -0.043661 0.228451 -0.003989 13 C -0.000200 -0.058780 0.000022 -0.055420 -0.008927 0.000048 14 C 0.003253 0.000093 -0.000000 -0.003949 -0.000082 -0.006468 15 C 0.291522 -0.000036 0.000000 -0.003678 0.000319 0.438398 16 C -0.000066 0.271486 0.003359 0.003110 -0.000174 -0.000001 17 C 0.000004 0.002986 0.003235 -0.008168 0.000949 0.000002 18 C -0.088780 -0.000000 -0.000000 0.000315 -0.000005 0.428418 19 C -0.000001 -0.037244 -0.037343 -0.000052 -0.000039 0.000000 20 C -0.000000 -0.000023 -0.041212 0.000932 -0.000000 0.000000 21 C -0.000001 0.000085 0.000000 -0.000230 0.381147 -0.000000 22 C 0.317686 0.000000 0.000000 -0.000010 -0.000000 -0.111344 23 C -0.000000 0.002568 0.288884 -0.000016 0.000013 0.000000 24 C 0.002988 -0.000000 -0.000000 0.000017 -0.000000 -0.067421 25 C 0.000000 -0.000000 0.000000 0.000289 -0.109146 -0.000000 26 C 0.000253 0.000000 0.000000 0.000000 0.000000 0.004842 27 C 0.000147 -0.000000 0.000000 -0.000080 0.000000 -0.008736 28 C 0.000001 -0.000000 0.000000 -0.000000 0.000000 -0.000115 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 -0.001027 0.013389 0.000000 0.003204 -0.000017 0.003831 33 H -0.001599 0.000153 0.000000 -0.000494 -0.037177 0.002253 34 H 0.001398 0.012757 0.000000 0.003478 -0.033484 0.000167 35 H 0.000239 -0.000002 -0.000000 0.007840 -0.000002 0.007296 36 H -0.000183 0.000006 0.000000 -0.000393 -0.000001 0.000257 37 H 0.001111 -0.000000 0.000000 0.000211 0.000001 -0.000344 38 H 0.000013 0.000001 0.000000 0.287130 -0.008851 0.000032 39 H 0.000000 -0.000020 -0.000021 0.021066 0.000048 -0.000000 40 H 0.000000 -0.000489 -0.001570 0.000000 0.000000 -0.000000 41 H 0.000000 0.000001 -0.000936 0.000004 -0.000001 0.000000 42 H -0.000000 0.000393 0.000000 0.000001 -0.041847 -0.000000 43 H -0.029383 0.000000 -0.000000 -0.000000 0.000000 0.003948 44 H 0.000000 -0.000000 0.000000 0.000005 0.005020 -0.000000 45 H -0.000037 0.000000 0.000000 0.000000 -0.000000 0.000009 46 H 0.000126 -0.000000 -0.000000 0.000362 -0.000000 0.017394 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 -0.001727 -0.065302 0.002365 2 F -0.000003 0.000002 0.000000 0.000789 -0.006044 -0.003667 3 F -0.000000 -0.000000 0.000000 0.000000 -0.000000 -0.000000 4 O -0.018226 -0.000017 -0.000000 0.224670 -0.064462 -0.043661 5 N 0.257400 -0.074647 0.000000 -0.036944 0.003803 0.228451 6 N 0.000003 0.000000 -0.000000 -0.003219 -0.064248 -0.003989 7 N 6.843643 -0.062637 -0.000000 -0.000241 -0.000001 -0.057868 8 N -0.062637 6.748794 0.000000 -0.000181 0.000001 0.005289 9 N -0.000000 0.000000 6.737657 -0.000000 0.000000 0.000000 10 C -0.000241 -0.000181 -0.000000 4.955339 0.346148 0.335422 11 C -0.000001 0.000001 0.000000 0.346148 5.161536 -0.053894 12 C -0.057868 0.005289 0.000000 0.335422 -0.053894 5.071121 13 C -0.001018 -0.000377 -0.000000 0.280642 -0.068489 -0.067976 14 C -0.000001 -0.000000 -0.000000 -0.045421 0.354415 0.005243 15 C -0.000023 -0.000000 0.000000 -0.039164 0.320793 -0.007937 16 C -0.000025 -0.000053 0.000000 -0.050827 -0.000334 -0.004855 17 C 0.000714 -0.000077 -0.000000 -0.041746 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0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000172 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 0.468952 -0.000000 0.002243 -0.000010 -0.000001 0.000000 44 H -0.000000 0.500377 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002243 -0.000000 0.540133 -0.000133 -0.004278 0.000015 46 H -0.000010 -0.000000 -0.000133 0.517915 0.000014 -0.004152 47 H -0.000001 0.000000 -0.004278 0.000014 0.521163 -0.000135 48 H 0.000000 0.000000 0.000015 -0.004152 -0.000135 0.521800 Mulliken charges: 1 1 S 0.301264 2 F -0.302185 3 F -0.294101 4 O -0.578575 5 N -0.285146 6 N -0.460175 7 N -0.326192 8 N -0.504667 9 N -0.527921 10 C 0.218671 11 C -0.147908 12 C -0.117071 13 C -0.008089 14 C -0.380908 15 C 0.033621 16 C 0.337146 17 C -0.150576 18 C 0.258628 19 C -0.241655 20 C -0.190452 21 C 0.276326 22 C -0.392537 23 C 0.363371 24 C 0.053705 25 C 0.209892 26 C -0.156328 27 C -0.145537 28 C -0.117965 29 C -0.112205 30 C 0.042913 31 C 0.277404 32 H 0.159544 33 H 0.197195 34 H 0.180200 35 H 0.166200 36 H 0.143845 37 H 0.144031 38 H 0.351066 39 H 0.162061 40 H 0.176138 41 H 0.163315 42 H 0.193354 43 H 0.197355 44 H 0.172545 45 H 0.153369 46 H 0.168988 47 H 0.169177 48 H 0.168864 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.301264 2 F -0.302185 3 F -0.294101 4 O -0.227509 5 N -0.285146 6 N -0.460175 7 N -0.326192 8 N -0.504667 9 N -0.527921 10 C 0.218671 11 C 0.011636 12 C 0.260324 13 C -0.008089 14 C 0.073168 15 C 0.033621 16 C 0.337146 17 C 0.011485 18 C 0.258628 19 C -0.065517 20 C -0.027137 21 C 0.469680 22 C -0.195182 23 C 0.363371 24 C 0.053705 25 C 0.382437 26 C -0.002959 27 C 0.023452 28 C 0.051213 29 C 0.056660 30 C 0.042913 31 C 0.277404 Electronic spatial extent (au): = 17331.9675 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1038 Y= -3.2109 Z= 4.9811 Tot= 7.8211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -247.2502 YY= -190.0944 ZZ= -166.1405 XY= -5.4730 XZ= 24.8436 YZ= -5.8822 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.0885 YY= 11.0673 ZZ= 35.0212 XY= -5.4730 XZ= 24.8436 YZ= -5.8822 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -591.5566 YYY= 9.8449 ZZZ= -39.8432 XYY= 10.7374 XXY= -142.2552 XXZ= 214.9844 XZZ= -27.9274 YZZ= 14.6788 YYZ= -36.5325 XYZ= 22.2092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25014.3826 YYYY= -3015.7083 ZZZZ= -1930.6951 XXXY= -759.0578 XXXZ= 1578.5058 YYYX= 326.8064 YYYZ= 51.9419 ZZZX= 30.8177 ZZZY= 157.4918 XXYY= -3871.5020 XXZZ= -3342.4573 YYZZ= -812.8931 XXYZ= 99.9758 YYXZ= 54.4346 ZZXY= -53.8196 N-N= 3.094803900046D+03 E-N=-1.038961119089D+04 KE= 1.781272509464D+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 0.000876852 0.000436114 -0.001009353 2 9 -0.000314829 -0.000041611 -0.001298891 3 9 -0.001751760 -0.000234451 -0.000470850 4 8 0.001086519 0.001025766 -0.001476988 5 7 -0.001431695 0.000843693 0.000781034 6 7 0.000671548 0.000341432 -0.001393854 7 7 -0.000617834 0.001048418 0.000202562 8 7 -0.000161218 0.000919482 -0.000866324 9 7 0.000939976 0.000329619 -0.000441632 10 6 -0.001052100 -0.000602853 0.001732223 11 6 -0.000386364 0.000008861 0.000350961 12 6 0.000060060 -0.000946338 0.000602707 13 6 0.000260828 0.000106410 -0.000408094 14 6 -0.000126727 -0.000013698 0.000333546 15 6 -0.001374645 -0.000645727 0.001743911 16 6 0.000318305 -0.000257682 0.001559594 17 6 0.000478222 -0.000002338 0.000205955 18 6 0.000181848 -0.000052032 0.000527281 19 6 -0.000568481 -0.000078148 -0.000027128 20 6 -0.000801948 0.000059177 -0.000690467 21 6 0.001065754 -0.003425262 0.002164773 22 6 -0.000012052 -0.000183891 0.000110854 23 6 0.002615983 0.000291905 0.000828306 24 6 -0.000508290 -0.000050806 0.000165188 25 6 0.001024815 0.001055264 -0.002396312 26 6 0.000401490 -0.000352552 0.001009868 27 6 0.000271058 0.000089790 -0.000178925 28 6 0.001033836 -0.000042805 0.000617507 29 6 -0.000159323 0.000540742 -0.001699029 30 6 -0.000225871 -0.000089429 0.000140634 31 6 -0.001688121 -0.000536502 0.000653770 32 1 0.000324574 0.000028603 -0.000373713 33 1 -0.000295705 0.000287830 0.000333621 34 1 0.000272884 0.000263194 -0.000196693 35 1 -0.000052373 -0.000391761 -0.000317188 36 1 0.000091475 -0.000054043 -0.000025819 37 1 -0.000106342 0.000070421 -0.000007681 38 1 -0.000588719 -0.000075641 -0.000258599 39 1 -0.000484889 0.000121881 -0.000306603 40 1 0.000048038 -0.000019103 0.000199061 41 1 0.000226848 0.000053732 -0.000195710 42 1 0.000249046 -0.000054814 0.000017470 43 1 0.000013578 -0.000081490 0.000245796 44 1 0.000078736 0.000068944 -0.000246846 45 1 0.000173797 0.000187159 -0.000227771 46 1 0.000599379 0.000269273 -0.000354272 47 1 -0.000301687 -0.000170639 0.000367696 48 1 -0.000354475 -0.000044094 -0.000025575 ------------------------------------------------------------------- Cartesian Forces: Max 0.003425262 RMS 0.000765526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002875695 RMS 0.000492566 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=-4.26006178D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06658318 RMS(Int)= 0.00128440 Iteration 2 RMS(Cart)= 0.00239225 RMS(Int)= 0.00000432 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00000409 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31321 -0.00068 0.00000 -0.00220 -0.00220 3.31101 R2 3.24016 -0.00071 0.00000 -0.00241 -0.00241 3.23775 R3 2.56038 -0.00132 0.00000 -0.00243 -0.00243 2.55795 R4 2.52789 0.00183 0.00000 0.00316 0.00316 2.53105 R5 2.64975 0.00196 0.00000 0.00433 0.00433 2.65408 R6 1.84597 0.00003 0.00000 0.00006 0.00006 1.84603 R7 2.55189 0.00143 0.00000 0.00234 0.00234 2.55422 R8 2.73588 0.00037 0.00000 0.00095 0.00095 2.73684 R9 2.54079 -0.00166 0.00000 -0.00303 -0.00303 2.53776 R10 2.44933 0.00187 0.00000 0.00291 0.00291 2.45224 R11 2.60065 0.00117 0.00000 0.00249 0.00249 2.60314 R12 2.50272 -0.00071 0.00000 -0.00121 -0.00121 2.50151 R13 2.49601 0.00288 0.00000 0.00483 0.00483 2.50084 R14 2.55541 0.00121 0.00000 0.00243 0.00243 2.55784 R15 2.19714 0.00109 0.00000 0.00086 0.00086 2.19800 R16 2.95332 0.00054 0.00000 0.00202 0.00202 2.95533 R17 2.92331 0.00035 0.00000 0.00125 0.00125 2.92456 R18 2.90072 0.00010 0.00000 0.00034 0.00034 2.90106 R19 2.89307 0.00024 0.00000 0.00082 0.00082 2.89389 R20 2.84367 0.00059 0.00000 0.00184 0.00184 2.84551 R21 2.06967 -0.00046 0.00000 -0.00135 -0.00135 2.06832 R22 2.06594 -0.00019 0.00000 -0.00056 -0.00056 2.06538 R23 2.06024 -0.00036 0.00000 -0.00105 -0.00105 2.05919 R24 2.63601 0.00034 0.00000 0.00074 0.00074 2.63675 R25 2.63959 0.00051 0.00000 0.00114 0.00114 2.64073 R26 2.06122 0.00004 0.00000 0.00010 0.00010 2.06132 R27 2.06565 -0.00006 0.00000 -0.00019 -0.00019 2.06546 R28 2.06593 -0.00010 0.00000 -0.00030 -0.00030 2.06564 R29 2.61715 0.00009 0.00000 0.00018 0.00018 2.61733 R30 2.62874 0.00020 0.00000 0.00045 0.00045 2.62919 R31 2.04901 -0.00007 0.00000 -0.00020 -0.00020 2.04882 R32 2.59547 -0.00006 0.00000 -0.00023 -0.00023 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 0.00033 0.00033 2.04746 R36 2.62027 0.00010 0.00000 0.00020 0.00020 2.62047 R37 2.04866 0.00011 0.00000 0.00032 0.00032 2.04897 R38 2.04347 -0.00007 0.00000 -0.00018 -0.00018 2.04328 R39 2.04175 0.00020 0.00000 0.00056 0.00056 2.04231 R40 2.64974 0.00086 0.00000 0.00190 0.00190 2.65163 R41 2.64975 0.00111 0.00000 0.00245 0.00245 2.65220 R42 2.04317 0.00022 0.00000 0.00063 0.00063 2.04380 R43 2.61738 -0.00018 0.00000 -0.00036 -0.00036 2.61702 R44 2.05133 -0.00028 0.00000 -0.00079 -0.00079 2.05054 R45 2.61908 -0.00032 0.00000 -0.00068 -0.00068 2.61840 R46 2.04955 -0.00031 0.00000 -0.00088 -0.00088 2.04866 R47 2.64986 0.00085 0.00000 0.00188 0.00188 2.65174 R48 2.05024 -0.00005 0.00000 -0.00014 -0.00014 2.05010 R49 2.64814 0.00058 0.00000 0.00128 0.00128 2.64943 R50 2.05044 -0.00000 0.00000 -0.00000 -0.00000 2.05044 R51 2.70211 -0.00080 0.00000 -0.00194 -0.00194 2.70018 A1 1.55971 0.00085 0.00000 0.00260 0.00260 1.56231 A2 1.87450 -0.00022 0.00000 -0.00135 -0.00135 1.87315 A3 2.09578 -0.00022 0.00000 -0.00062 -0.00062 2.09517 A4 1.90842 0.00049 0.00000 0.00154 0.00154 1.90996 A5 2.27824 -0.00027 0.00000 -0.00079 -0.00079 2.27745 A6 1.95999 -0.00053 0.00000 -0.00108 -0.00107 1.95892 A7 1.79074 0.00121 0.00000 0.00414 0.00414 1.79488 A8 1.78904 0.00106 0.00000 0.00583 0.00583 1.79487 A9 1.87317 0.00054 0.00000 0.00500 0.00500 1.87817 A10 1.90497 -0.00010 0.00000 -0.00029 -0.00029 1.90468 A11 1.93300 -0.00039 0.00000 -0.00398 -0.00398 1.92902 A12 1.91914 -0.00022 0.00000 -0.00015 -0.00016 1.91898 A13 1.90517 -0.00016 0.00000 -0.00117 -0.00117 1.90400 A14 1.92765 0.00033 0.00000 0.00070 0.00070 1.92835 A15 1.93771 0.00026 0.00000 0.00357 0.00355 1.94126 A16 1.96820 0.00024 0.00000 0.00463 0.00461 1.97281 A17 1.85570 -0.00014 0.00000 -0.00273 -0.00272 1.85298 A18 1.91768 -0.00009 0.00000 0.00207 0.00204 1.91972 A19 1.90683 -0.00026 0.00000 -0.00600 -0.00600 1.90084 A20 1.87489 -0.00003 0.00000 -0.00231 -0.00231 1.87259 A21 1.94773 -0.00038 0.00000 -0.00156 -0.00156 1.94616 A22 1.89449 -0.00030 0.00000 -0.00456 -0.00456 1.88993 A23 1.87874 0.00023 0.00000 0.00208 0.00208 1.88082 A24 1.88993 0.00046 0.00000 0.00277 0.00277 1.89270 A25 1.94354 0.00020 0.00000 0.00275 0.00275 1.94629 A26 1.90870 -0.00022 0.00000 -0.00175 -0.00175 1.90694 A27 2.15182 -0.00034 0.00000 -0.00143 -0.00143 2.15039 A28 2.10269 0.00034 0.00000 0.00130 0.00130 2.10400 A29 2.02863 0.00000 0.00000 0.00012 0.00012 2.02876 A30 1.91706 0.00076 0.00000 0.00540 0.00539 1.92245 A31 1.93154 -0.00001 0.00000 -0.00032 -0.00032 1.93121 A32 1.92188 -0.00017 0.00000 -0.00144 -0.00145 1.92044 A33 1.90171 -0.00031 0.00000 -0.00120 -0.00120 1.90050 A34 1.89815 -0.00024 0.00000 -0.00094 -0.00094 1.89721 A35 1.89294 -0.00005 0.00000 -0.00160 -0.00160 1.89133 A36 1.98190 -0.00043 0.00000 -0.00128 -0.00128 1.98061 A37 2.11087 -0.00012 0.00000 -0.00078 -0.00079 2.11008 A38 2.19021 0.00055 0.00000 0.00190 0.00188 2.19209 A39 2.08300 -0.00003 0.00000 -0.00013 -0.00014 2.08286 A40 2.04122 0.00004 0.00000 0.00016 0.00015 2.04137 A41 2.15897 -0.00001 0.00000 -0.00003 -0.00003 2.15894 A42 2.13395 0.00004 0.00000 0.00035 0.00035 2.13430 A43 2.04949 0.00055 0.00000 0.00343 0.00343 2.05292 A44 2.09971 -0.00060 0.00000 -0.00375 -0.00375 2.09596 A45 1.99888 0.00018 0.00000 0.00078 0.00078 1.99966 A46 2.07271 0.00100 0.00000 0.00395 0.00395 2.07666 A47 2.21158 -0.00117 0.00000 -0.00471 -0.00472 2.20686 A48 2.05018 -0.00021 0.00000 -0.00099 -0.00099 2.04919 A49 2.11160 -0.00007 0.00000 -0.00058 -0.00058 2.11102 A50 2.12140 0.00028 0.00000 0.00157 0.00157 2.12297 A51 2.06914 -0.00037 0.00000 -0.00161 -0.00161 2.06753 A52 2.12319 -0.00010 0.00000 -0.00099 -0.00099 2.12220 A53 2.09086 0.00047 0.00000 0.00260 0.00260 2.09345 A54 1.93030 -0.00116 0.00000 -0.00475 -0.00476 1.92555 A55 2.14337 0.00038 0.00000 0.00111 0.00112 2.14448 A56 2.20950 0.00078 0.00000 0.00364 0.00364 2.21314 A57 1.92428 -0.00006 0.00000 -0.00103 -0.00103 1.92325 A58 2.10812 -0.00013 0.00000 -0.00051 -0.00051 2.10761 A59 2.25077 0.00020 0.00000 0.00154 0.00154 2.25230 A60 2.07046 -0.00017 0.00000 -0.00068 -0.00068 2.06978 A61 2.08724 -0.00037 0.00000 -0.00147 -0.00147 2.08577 A62 2.12548 0.00055 0.00000 0.00215 0.00215 2.12763 A63 2.12927 -0.00102 0.00000 -0.00409 -0.00409 2.12518 A64 2.08134 0.00092 0.00000 0.00364 0.00364 2.08499 A65 2.07257 0.00010 0.00000 0.00045 0.00045 2.07302 A66 2.00623 -0.00160 0.00000 -0.00674 -0.00674 1.99949 A67 2.12190 0.00065 0.00000 0.00244 0.00244 2.12434 A68 2.15505 0.00095 0.00000 0.00430 0.00430 2.15935 A69 2.10991 -0.00012 0.00000 -0.00044 -0.00044 2.10947 A70 2.09909 0.00025 0.00000 0.00141 0.00141 2.10050 A71 2.07415 -0.00013 0.00000 -0.00096 -0.00096 2.07319 A72 2.10794 0.00028 0.00000 0.00134 0.00134 2.10928 A73 2.06872 0.00055 0.00000 0.00365 0.00365 2.07236 A74 2.10653 -0.00084 0.00000 -0.00499 -0.00499 2.10154 A75 2.09334 -0.00043 0.00000 -0.00179 -0.00179 2.09155 A76 2.10213 -0.00030 0.00000 -0.00232 -0.00232 2.09981 A77 2.08771 0.00073 0.00000 0.00411 0.00411 2.09182 A78 2.09493 -0.00077 0.00000 -0.00342 -0.00342 2.09151 A79 2.10090 0.00002 0.00000 -0.00058 -0.00058 2.10032 A80 2.08735 0.00075 0.00000 0.00400 0.00400 2.09135 A81 2.08767 0.00094 0.00000 0.00386 0.00386 2.09153 A82 2.09576 -0.00029 0.00000 -0.00122 -0.00122 2.09453 A83 2.09976 -0.00065 0.00000 -0.00264 -0.00264 2.09712 A84 3.14028 0.00002 0.00000 0.00113 0.00113 3.14141 A85 3.14113 -0.00001 0.00000 -0.00036 -0.00036 3.14077 D1 0.00636 -0.00003 0.00000 -0.00043 -0.00043 0.00594 D2 3.12720 -0.00012 0.00000 -0.00841 -0.00840 3.11881 D3 -0.00496 0.00004 0.00000 0.00195 0.00196 -0.00300 D4 3.13121 0.00003 0.00000 0.00115 0.00115 3.13235 D5 -2.77200 -0.00040 0.00000 -0.02295 -0.02295 -2.79496 D6 -0.69278 -0.00041 0.00000 -0.02043 -0.02043 -0.71321 D7 1.43309 -0.00031 0.00000 -0.02231 -0.02230 1.41079 D8 3.10663 -0.00004 0.00000 -0.00106 -0.00107 3.10556 D9 0.00209 -0.00009 0.00000 -0.00442 -0.00444 -0.00235 D10 -1.00204 -0.00002 0.00000 0.00079 0.00079 -1.00125 D11 1.07938 0.00012 0.00000 0.00034 0.00035 1.07972 D12 -3.13960 -0.00018 0.00000 -0.00305 -0.00305 3.14053 D13 2.09355 0.00006 0.00000 0.00502 0.00502 2.09857 D14 -2.10822 0.00020 0.00000 0.00457 0.00458 -2.10364 D15 -0.04401 -0.00009 0.00000 0.00118 0.00118 -0.04283 D16 -0.00736 0.00010 0.00000 0.00469 0.00468 -0.00268 D17 3.13959 0.00012 0.00000 0.00520 0.00520 -3.13839 D18 -3.10677 0.00004 0.00000 0.00085 0.00084 -3.10593 D19 0.04018 0.00006 0.00000 0.00136 0.00135 0.04154 D20 -0.00585 0.00000 0.00000 -0.00124 -0.00124 -0.00709 D21 -3.12559 0.00011 0.00000 0.00721 0.00721 -3.11838 D22 0.00193 0.00003 0.00000 0.00286 0.00286 0.00479 D23 -3.13290 -0.00001 0.00000 -0.00027 -0.00028 -3.13318 D24 0.00382 0.00006 0.00000 0.00292 0.00291 0.00673 D25 3.13969 0.00006 0.00000 0.00255 0.00255 -3.14095 D26 0.00897 -0.00006 0.00000 -0.00265 -0.00265 0.00632 D27 -3.13824 -0.00008 0.00000 -0.00319 -0.00320 -3.14144 D28 -0.00806 -0.00000 0.00000 -0.00025 -0.00025 -0.00831 D29 3.13937 -0.00000 0.00000 0.00014 0.00014 3.13951 D30 -0.89063 -0.00018 0.00000 -0.04492 -0.04492 -0.93555 D31 1.27010 0.00008 0.00000 -0.03604 -0.03603 1.23407 D32 -2.96283 0.00008 0.00000 -0.03802 -0.03802 -3.00084 D33 -2.96073 -0.00025 0.00000 -0.04741 -0.04742 -3.00814 D34 -0.80000 0.00001 0.00000 -0.03853 -0.03853 -0.83852 D35 1.25026 0.00001 0.00000 -0.04051 -0.04051 1.20975 D36 1.20527 -0.00042 0.00000 -0.04743 -0.04744 1.15783 D37 -2.91718 -0.00016 0.00000 -0.03856 -0.03855 -2.95573 D38 -0.86692 -0.00016 0.00000 -0.04053 -0.04053 -0.90746 D39 1.16834 -0.00053 0.00000 -0.04568 -0.04568 1.12266 D40 -0.91578 -0.00023 0.00000 -0.04089 -0.04088 -0.95667 D41 -3.01490 -0.00037 0.00000 -0.04220 -0.04220 -3.05710 D42 -3.06442 -0.00006 0.00000 -0.03988 -0.03988 -3.10430 D43 1.13464 0.00024 0.00000 -0.03509 -0.03508 1.09956 D44 -0.96447 0.00010 0.00000 -0.03640 -0.03640 -1.00087 D45 -0.96076 -0.00019 0.00000 -0.04099 -0.04099 -1.00174 D46 -3.04488 0.00012 0.00000 -0.03620 -0.03619 -3.08107 D47 1.13919 -0.00003 0.00000 -0.03751 -0.03751 1.10168 D48 -3.07681 -0.00008 0.00000 -0.06843 -0.06843 3.13795 D49 0.07491 -0.00007 0.00000 -0.06783 -0.06783 0.00708 D50 1.14769 -0.00041 0.00000 -0.07146 -0.07146 1.07623 D51 -1.98377 -0.00041 0.00000 -0.07087 -0.07087 -2.05463 D52 -0.96431 -0.00025 0.00000 -0.07096 -0.07096 -1.03527 D53 2.18741 -0.00024 0.00000 -0.07036 -0.07036 2.11705 D54 1.12185 0.00023 0.00000 0.00882 0.00882 1.13067 D55 -0.97865 0.00012 0.00000 0.00701 0.00702 -0.97163 D56 -3.07135 0.00030 0.00000 0.01015 0.01015 -3.06120 D57 -1.06745 -0.00020 0.00000 -0.00121 -0.00121 -1.06866 D58 3.11524 -0.00030 0.00000 -0.00302 -0.00302 3.11222 D59 1.02254 -0.00013 0.00000 0.00012 0.00012 1.02265 D60 -3.12021 0.00005 0.00000 0.00393 0.00393 -3.11629 D61 1.06248 -0.00006 0.00000 0.00213 0.00212 1.06460 D62 -1.03023 0.00012 0.00000 0.00526 0.00526 -1.02497 D63 1.94184 -0.00011 0.00000 -0.00031 -0.00031 1.94153 D64 -1.22312 -0.00023 0.00000 -0.00934 -0.00934 -1.23246 D65 -2.16959 0.00033 0.00000 0.00927 0.00928 -2.16031 D66 0.94864 0.00021 0.00000 0.00024 0.00024 0.94888 D67 -0.09707 -0.00005 0.00000 0.00187 0.00187 -0.09519 D68 3.02116 -0.00017 0.00000 -0.00716 -0.00716 3.01400 D69 0.00439 -0.00015 0.00000 -0.00639 -0.00639 -0.00200 D70 -3.13710 -0.00002 0.00000 -0.00076 -0.00076 -3.13786 D71 3.13625 -0.00015 0.00000 -0.00696 -0.00695 3.12930 D72 -0.00524 -0.00003 0.00000 -0.00132 -0.00132 -0.00656 D73 3.13626 0.00003 0.00000 0.00123 0.00123 3.13749 D74 0.00402 -0.00007 0.00000 -0.00308 -0.00309 0.00093 D75 0.00411 0.00004 0.00000 0.00179 0.00179 0.00590 D76 -3.12813 -0.00006 0.00000 -0.00252 -0.00252 -3.13066 D77 -3.13913 0.00013 0.00000 0.00582 0.00582 -3.13331 D78 0.00272 0.00011 0.00000 0.00476 0.00476 0.00747 D79 0.00236 0.00001 0.00000 0.00031 0.00032 0.00267 D80 -3.13897 -0.00002 0.00000 -0.00075 -0.00075 -3.13973 D81 -0.00025 -0.00003 0.00000 -0.00125 -0.00125 -0.00150 D82 -3.14158 -0.00002 0.00000 -0.00109 -0.00108 3.14052 D83 3.13173 0.00007 0.00000 0.00321 0.00320 3.13493 D84 -0.00960 0.00008 0.00000 0.00338 0.00337 -0.00623 D85 0.00291 -0.00005 0.00000 -0.00313 -0.00313 -0.00022 D86 -3.13269 -0.00004 0.00000 -0.00223 -0.00222 -3.13491 D87 3.13710 0.00000 0.00000 0.00034 0.00033 3.13743 D88 0.00150 0.00002 0.00000 0.00124 0.00124 0.00273 D89 -3.02721 0.00000 0.00000 -0.00043 -0.00043 -3.02764 D90 0.11558 -0.00000 0.00000 -0.00076 -0.00076 0.11483 D91 0.12207 -0.00005 0.00000 -0.00401 -0.00401 0.11806 D92 -3.01833 -0.00006 0.00000 -0.00434 -0.00434 -3.02267 D93 3.14127 0.00001 0.00000 0.00057 0.00057 -3.14135 D94 0.00189 0.00001 0.00000 0.00031 0.00031 0.00220 D95 -0.00058 0.00004 0.00000 0.00164 0.00164 0.00106 D96 -3.13996 0.00003 0.00000 0.00138 0.00138 -3.13857 D97 3.14093 -0.00000 0.00000 -0.00012 -0.00012 3.14081 D98 -0.00290 0.00000 0.00000 0.00015 0.00015 -0.00276 D99 -0.00092 -0.00001 0.00000 -0.00028 -0.00028 -0.00121 D100 3.13843 0.00000 0.00000 -0.00002 -0.00002 3.13841 D101 -3.13456 -0.00001 0.00000 -0.00071 -0.00071 -3.13528 D102 0.01698 -0.00004 0.00000 -0.00205 -0.00205 0.01493 D103 0.00584 -0.00001 0.00000 -0.00039 -0.00039 0.00545 D104 -3.12580 -0.00004 0.00000 -0.00173 -0.00173 -3.12753 D105 3.13535 0.00002 0.00000 0.00105 0.00105 3.13640 D106 -0.00447 0.00003 0.00000 0.00121 0.00122 -0.00326 D107 -0.00508 0.00002 0.00000 0.00073 0.00073 -0.00435 D108 3.13828 0.00002 0.00000 0.00090 0.00090 3.13918 D109 -0.00258 -0.00001 0.00000 -0.00024 -0.00024 -0.00282 D110 -3.13971 -0.00001 0.00000 -0.00061 -0.00061 -3.14033 D111 3.12920 0.00002 0.00000 0.00110 0.00110 3.13030 D112 -0.00793 0.00002 0.00000 0.00072 0.00072 -0.00721 D113 0.00108 -0.00001 0.00000 -0.00046 -0.00046 0.00063 D114 -3.13950 0.00000 0.00000 0.00005 0.00004 -3.13945 D115 3.14088 -0.00001 0.00000 -0.00062 -0.00062 3.14025 D116 0.00029 -0.00000 0.00000 -0.00012 -0.00012 0.00018 D117 -0.00151 0.00001 0.00000 0.00051 0.00051 -0.00100 D118 -3.14105 -0.00000 0.00000 -0.00008 -0.00008 -3.14113 D119 3.13566 0.00002 0.00000 0.00087 0.00087 3.13653 D120 -0.00388 0.00001 0.00000 0.00027 0.00027 -0.00360 D121 0.00226 -0.00000 0.00000 -0.00017 -0.00017 0.00209 D122 -3.14140 0.00001 0.00000 0.00043 0.00043 -3.14097 D123 -3.14034 -0.00001 0.00000 -0.00067 -0.00067 -3.14101 D124 -0.00081 -0.00000 0.00000 -0.00007 -0.00007 -0.00088 Item Value Threshold Converged? Maximum Force 0.002876 0.000002 NO RMS Force 0.000493 0.000001 NO Maximum Displacement 0.395541 0.000006 NO RMS Displacement 0.066765 0.000004 NO Predicted change in Energy=-2.263470D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.758515 -1.708064 2.598142 2 9 0 -3.566453 -1.241721 1.716569 3 9 0 -6.995070 -1.155664 -1.466322 4 8 0 -0.874087 0.279188 -1.234450 5 7 0 -2.107681 2.058025 0.711463 6 7 0 1.538954 -1.019898 0.256558 7 7 0 -1.733833 2.748517 -0.388710 8 7 0 -3.436375 3.795898 0.649720 9 7 0 8.619712 0.972284 -1.703046 10 6 0 -1.566120 -0.213156 -0.115856 11 6 0 -0.895850 -1.564073 0.298305 12 6 0 -1.452984 0.808858 1.040770 13 6 0 -3.039119 -0.469516 -0.464166 14 6 0 -0.822571 -2.532538 -0.885682 15 6 0 0.472317 -1.382687 0.900465 16 6 0 -3.966247 -0.965108 0.453276 17 6 0 -3.517842 -0.220882 -1.753260 18 6 0 2.648051 -0.968803 1.071945 19 6 0 -5.296114 -1.204141 0.148934 20 6 0 -4.843981 -0.444771 -2.109578 21 6 0 -3.123579 2.695723 1.315396 22 6 0 2.411098 -1.311631 2.380525 23 6 0 -5.713629 -0.933359 -1.146298 24 6 0 3.938330 -0.563039 0.495187 25 6 0 -2.563841 3.779714 -0.384943 26 6 0 5.128901 -0.619656 1.235631 27 6 0 3.988306 -0.104784 -0.830432 28 6 0 6.332915 -0.225776 0.676104 29 6 0 5.187536 0.290614 -1.400861 30 6 0 6.369704 0.233704 -0.649268 31 6 0 7.610058 0.640480 -1.230410 32 1 0 -1.536978 -1.997749 1.072142 33 1 0 -0.394254 1.013246 1.219274 34 1 0 -1.904854 0.427944 1.956257 35 1 0 -0.166860 -2.131076 -1.659453 36 1 0 -1.815490 -2.695205 -1.312636 37 1 0 -0.426934 -3.496933 -0.556664 38 1 0 -1.064515 1.235304 -1.296653 39 1 0 -2.813817 0.154868 -2.487168 40 1 0 -5.978714 -1.588438 0.897451 41 1 0 -5.203676 -0.246968 -3.113140 42 1 0 -3.589596 2.331796 2.220663 43 1 0 3.101771 -1.346197 3.211058 44 1 0 -2.528256 4.541022 -1.152310 45 1 0 5.121787 -0.982139 2.258373 46 1 0 3.068459 -0.063438 -1.402672 47 1 0 7.248244 -0.274377 1.256398 48 1 0 5.216263 0.645421 -2.425853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.438467 0.000000 3 F 8.771721 4.679061 0.000000 4 O 4.615552 4.274402 6.291184 0.000000 5 N 5.094905 3.745207 6.241563 2.910772 0.000000 6 N 2.562357 5.314698 8.707257 3.119856 4.793589 7 N 5.915589 4.869569 6.639615 2.748095 1.351637 8 N 7.189370 5.150990 6.454449 4.741589 2.188479 9 N 9.353229 12.849054 15.760889 9.530592 11.049237 10 C 3.873559 2.901217 5.673233 1.404480 2.477097 11 C 2.836707 3.040971 6.362483 2.397378 3.841722 12 C 3.694730 3.021313 6.392150 2.406719 1.448271 13 C 5.033264 2.372759 4.138196 2.416869 2.939072 14 C 3.913645 3.995848 6.350801 2.833742 5.027489 15 C 1.752110 4.122810 7.836778 3.022002 4.304720 16 C 5.241737 1.353610 3.590952 3.736060 3.558126 17 C 6.279621 3.617207 3.612100 2.740196 3.640993 18 C 2.538923 6.253806 9.973340 4.391173 5.648772 19 C 6.550656 2.334656 2.344750 4.865011 4.596114 20 C 7.426069 4.111765 2.355065 4.129167 4.659356 21 C 6.009112 3.982530 6.128587 4.171519 1.342923 22 C 1.713344 6.014719 10.163590 5.137236 5.878751 23 C 7.517290 3.591861 1.339375 4.989911 5.040091 24 C 3.980544 7.633751 11.123757 5.182698 6.593255 25 C 7.074783 5.535016 6.720351 3.978771 2.091507 26 C 4.705459 8.730833 12.432962 6.553251 7.733877 27 C 4.975659 8.053212 11.051844 4.894235 6.649529 28 C 6.079914 10.005609 13.531071 7.473025 8.744179 29 C 6.293089 9.418001 12.268329 6.063918 7.797810 30 C 6.767686 10.319945 13.461616 7.267532 8.777573 31 C 8.192504 11.710755 14.717050 8.491836 10.010732 32 H 2.771621 2.259565 6.078131 3.308207 4.111581 33 H 3.261239 3.923649 7.448984 2.605733 2.070089 34 H 3.473914 2.367730 6.334995 3.356370 2.061022 35 H 4.377485 4.872957 6.900231 2.547581 5.190048 36 H 4.784782 3.788742 5.405724 3.120796 5.174510 37 H 3.815514 4.484434 7.032029 3.862439 5.940591 38 H 5.211169 4.634097 6.396639 0.976878 2.407820 39 H 6.487870 4.493142 4.499166 2.312425 3.788387 40 H 6.949598 2.571025 2.609156 5.838685 5.321295 41 H 8.384585 5.195780 2.597467 4.748858 5.433762 42 H 5.947187 3.608971 6.111749 4.850257 2.132770 43 H 2.448971 6.834443 11.129258 6.181575 6.706347 44 H 7.994988 6.538229 7.245913 4.572335 3.133019 45 H 4.436277 8.708986 12.677606 7.052749 7.993793 46 H 4.903789 7.425636 10.122827 3.960980 5.980184 47 H 6.780289 10.867621 14.527968 8.513696 9.657659 48 H 7.116947 9.892273 12.380681 6.216585 8.091870 6 7 8 9 10 6 N 0.000000 7 N 5.032739 0.000000 8 N 6.935442 2.252552 0.000000 9 N 7.612225 10.586707 12.603869 0.000000 10 C 3.229707 2.978940 4.489596 10.376686 0.000000 11 C 2.495223 4.446643 5.941973 10.049101 1.563895 12 C 3.593192 2.425812 3.606822 10.440997 1.547610 13 C 4.667024 3.473500 4.426320 11.812787 1.535176 14 C 3.028133 5.382092 7.017017 10.104878 2.554413 15 C 1.297669 4.857563 6.492957 8.871539 2.560456 16 C 5.508987 4.414026 4.794427 12.915478 2.578750 17 C 5.499908 3.723173 4.681397 12.196163 2.547621 18 C 1.377520 5.928987 7.739566 6.865065 4.443097 19 C 6.838398 5.348122 5.358153 14.206226 3.868465 20 C 6.831635 4.778231 5.251510 13.544162 3.843559 21 C 6.055261 2.199582 1.323386 12.246882 3.596629 22 C 2.314515 6.429146 7.954589 7.774233 4.822534 23 C 7.387521 5.474389 5.547742 14.470180 4.333859 24 C 2.454113 6.627301 8.567992 5.394884 5.549303 25 C 6.346710 1.323743 1.353552 11.605642 4.124424 26 C 3.742526 7.815382 9.654241 4.832789 6.842154 27 C 2.831661 6.409315 8.516575 4.834403 5.601251 28 C 4.877368 8.663295 10.564733 3.510718 7.938647 29 C 4.216234 7.414248 9.532247 3.512239 6.893250 30 C 5.072296 8.488786 10.513599 2.592004 7.966274 31 C 6.467321 9.615643 11.641101 1.163133 9.282951 32 H 3.329073 4.969898 6.111669 10.939886 2.144052 33 H 2.966107 2.718685 4.161976 9.475928 2.158681 34 H 4.104270 3.303510 3.923736 11.155863 2.195313 35 H 2.795643 5.280210 7.151995 9.318615 2.831791 36 H 4.064643 5.522175 6.972269 11.067806 2.766773 37 H 3.265234 6.382934 7.981070 10.155289 3.503605 38 H 3.778420 1.887369 3.996339 9.696318 1.934923 39 H 5.277758 3.506695 4.846107 11.489499 2.704683 40 H 7.566328 6.203419 5.959525 15.047722 4.731721 41 H 7.577292 5.332473 5.798900 13.948512 4.713456 42 H 6.433785 3.228984 2.152889 12.896161 4.003818 43 H 3.358263 7.287529 8.703386 7.744123 5.843059 44 H 7.032136 2.104107 2.151094 11.718207 4.960056 45 H 4.104312 8.241624 9.932750 5.634544 7.138375 46 H 2.450968 5.656608 7.837069 5.655029 4.812238 47 H 5.843926 9.618834 11.449728 3.491905 8.920754 48 H 4.846774 7.541671 9.708388 3.494675 7.216229 11 12 13 14 15 11 C 0.000000 12 C 2.548029 0.000000 13 C 2.524483 2.532765 0.000000 14 C 1.531378 3.908140 3.057256 0.000000 15 C 1.505781 2.920503 3.876374 2.487812 0.000000 16 C 3.132110 3.131868 1.395306 3.759301 4.480536 17 C 3.589976 3.623618 1.397412 3.655260 4.930864 18 C 3.675881 4.469847 5.912091 4.280513 2.221379 19 C 4.417486 4.429129 2.451447 4.779922 5.819920 20 C 4.757991 4.795325 2.442442 4.693446 6.180863 21 C 4.913564 2.535067 3.632177 6.121608 5.453078 22 C 3.916028 4.606794 6.205344 4.755559 2.440185 23 C 5.069090 5.096243 2.798832 5.152450 6.531238 24 C 4.940661 5.589815 7.043713 5.334033 3.584595 25 C 5.639600 3.477449 4.276462 6.567137 6.125432 26 C 6.169938 6.737940 8.344364 6.601448 4.730574 27 C 5.220972 5.826128 7.046409 5.389024 4.122041 28 C 7.361306 7.862803 9.444292 7.678627 5.977909 29 C 6.582903 7.094127 8.314628 6.660104 5.507207 30 C 7.544413 8.023806 9.436881 7.709527 6.308214 31 C 8.918941 9.344803 10.734253 9.016436 7.718885 32 H 1.094506 2.808039 2.636696 2.151616 2.108326 33 H 2.782508 1.092953 3.468121 4.145705 2.567700 34 H 2.781191 1.089678 2.819652 4.244102 3.169231 35 H 2.164657 4.193869 3.526948 1.090803 2.742592 36 H 2.172632 4.236554 2.677846 1.092995 3.443048 37 H 2.164903 4.705785 3.999665 1.093088 2.720646 38 H 3.226275 2.407553 2.738340 3.797903 3.747407 39 H 3.793708 3.837437 2.129121 3.708364 4.963749 40 H 5.118113 5.123457 3.427420 5.536849 6.454312 41 H 5.650672 5.695387 3.428105 5.420284 7.043847 42 H 5.111704 2.876908 3.919015 6.400589 5.660340 43 H 4.951017 5.486365 7.210157 5.795786 3.500600 44 H 6.483920 4.460365 5.083308 7.281188 6.950371 45 H 6.355507 6.922271 8.618316 6.901030 4.860239 46 H 4.567382 5.212941 6.192592 4.637224 3.712790 47 H 8.301056 8.771046 10.432078 8.650194 6.875189 48 H 7.047044 7.518180 8.558190 6.995646 6.138618 16 17 18 19 20 16 C 0.000000 17 C 2.371443 0.000000 18 C 6.643170 6.823446 0.000000 19 C 1.385029 2.783413 8.001068 0.000000 20 C 2.758513 1.391306 8.156424 2.425272 0.000000 21 C 3.854221 4.251903 6.841033 4.614052 4.955092 22 C 6.671200 7.309600 1.373339 8.024505 8.576051 23 C 2.369175 2.386945 8.650986 1.387541 1.386692 24 C 7.914908 7.795325 1.470413 9.263145 9.161211 25 C 5.018236 4.334418 7.199636 5.708691 5.100949 26 C 9.135269 9.157438 2.510640 10.497784 10.520428 27 C 8.103270 7.563554 2.482308 9.400436 8.930907 28 C 10.328070 10.145899 3.779816 11.682013 11.520894 29 C 9.423715 8.727509 3.761633 10.702480 10.083373 30 C 10.463491 9.959368 4.273090 11.781164 11.328705 31 C 11.807776 11.173428 5.701943 13.110092 12.532111 32 H 2.711216 3.881234 4.309663 3.951358 4.844725 33 H 4.154488 4.485068 3.633984 5.485495 5.745184 34 H 2.906697 4.096733 4.843743 4.175016 5.092260 35 H 4.500939 3.858332 4.090861 5.517130 4.992164 36 H 3.276803 3.035527 5.346952 4.058843 3.856336 37 H 4.467310 4.660265 4.301087 5.428046 5.589056 38 H 4.040311 2.889253 4.924580 5.093824 4.215194 39 H 3.350919 1.084187 6.615280 3.867524 2.150280 40 H 2.153104 3.866829 8.650750 1.083469 3.411425 41 H 3.842692 2.166100 8.926679 3.400861 1.084271 42 H 3.759667 4.723704 7.149947 4.439269 5.294694 43 H 7.596543 8.350453 2.219029 8.939868 9.605036 44 H 5.912969 4.900628 7.880332 6.508546 5.580060 45 H 9.265583 9.555936 2.743567 10.631636 10.894232 46 H 7.331074 6.597505 2.668362 8.583401 7.953103 47 H 11.264410 11.178977 4.655967 12.627425 12.553117 48 H 9.757135 8.802696 4.629905 10.980003 10.124083 21 22 23 24 25 21 C 0.000000 22 C 6.915637 0.000000 23 C 5.092989 8.865257 0.000000 24 C 7.820667 2.539159 9.797547 0.000000 25 C 2.092725 7.636730 5.719605 7.868442 0.000000 26 C 8.893904 3.029202 11.105515 1.403183 9.008830 27 C 7.938912 3.775488 9.742374 1.403482 7.630100 28 C 9.918122 4.411891 12.204141 2.424978 9.814380 29 C 9.068474 4.957285 10.972616 2.425744 8.560943 30 C 10.002193 5.219029 12.149733 2.802883 9.615211 31 C 11.221235 6.624106 13.416583 4.231753 10.680723 32 H 4.960358 4.215440 4.847558 5.689488 6.046208 33 H 3.207675 3.824077 6.138481 4.666933 3.864449 34 H 2.653076 4.672640 5.097623 6.104062 4.141237 35 H 6.394522 4.861973 5.697763 4.894262 6.504409 36 H 6.138384 5.780810 4.281035 6.396937 6.583709 37 H 7.008958 4.632176 5.904975 5.363735 7.585873 38 H 3.632543 5.664663 5.132248 5.610097 3.090828 39 H 4.583819 7.290048 3.375067 7.416288 4.197780 40 H 5.165318 8.524382 2.162478 9.978028 6.490220 41 H 5.709481 9.449797 2.144680 9.833423 5.534073 42 H 1.081259 7.021998 5.148707 8.247849 3.152431 43 H 7.660654 1.080744 9.842168 2.947731 8.444249 44 H 3.138330 8.433961 6.333679 8.401335 1.081531 45 H 9.077551 2.733371 11.357835 2.164495 9.419726 46 H 7.303574 4.037659 8.828792 2.146659 6.894084 47 H 10.788869 5.073217 13.199143 3.408562 10.742750 48 H 9.367692 5.899175 11.117210 3.409686 8.632446 26 27 28 29 30 26 C 0.000000 27 C 2.415506 0.000000 28 C 1.384869 2.789531 0.000000 29 C 2.789824 1.385598 2.427413 0.000000 30 C 2.412604 2.412147 1.403241 1.402017 0.000000 31 C 3.718258 3.719206 2.452813 2.453584 1.428871 32 H 6.808804 6.142627 8.076630 7.521398 8.393941 33 H 5.759504 4.965694 6.861852 6.208356 7.060472 34 H 7.147760 6.540547 8.362235 7.847999 8.677257 35 H 6.221816 4.696652 7.164641 5.882262 7.024196 36 H 7.682848 6.373920 8.743551 7.613493 8.718714 37 H 6.508330 5.574583 7.610240 6.824988 7.753742 38 H 6.943468 5.248257 7.794133 6.323878 7.529271 39 H 8.806015 7.005788 9.685758 8.075899 9.365957 40 H 11.154911 10.223908 12.388788 11.554143 12.577598 41 H 11.216633 9.472249 12.142972 10.545055 11.842501 42 H 9.257082 8.524711 10.362581 9.711843 10.574788 43 H 2.922230 4.319802 4.256951 5.319714 5.298829 44 H 9.537658 8.009537 10.226721 8.812558 9.898471 45 H 1.085102 3.405180 2.131313 3.874818 3.389683 46 H 3.393441 1.084106 3.873543 2.148451 3.399136 47 H 2.147385 3.874380 1.084864 3.409803 2.159061 48 H 3.874857 2.148500 3.409990 1.085044 2.157821 31 32 33 34 35 31 C 0.000000 32 H 9.794400 0.000000 33 H 8.379077 3.223904 0.000000 34 H 10.036611 2.607868 1.779784 0.000000 35 H 8.267168 3.058858 4.269138 4.758420 0.000000 36 H 9.998726 2.500236 4.709893 4.521914 1.776656 37 H 9.064512 2.476441 4.847344 4.889139 1.774640 38 H 8.695196 4.035721 2.613130 3.455347 3.502845 39 H 10.510587 4.351180 4.508748 4.543656 3.594028 40 H 13.933794 4.463975 6.169159 4.667248 6.372587 41 H 12.981680 5.833224 6.594580 6.085764 5.570690 42 H 11.840723 4.927200 3.598828 2.555958 6.832836 43 H 6.633113 5.149511 4.664372 5.457874 5.917927 44 H 10.863045 6.977560 4.756425 5.193191 7.095793 45 H 4.582139 6.839427 5.957180 7.173094 6.681258 46 H 4.599054 5.574613 4.474844 6.021436 3.848162 47 H 2.674339 8.954557 7.750299 9.206642 8.181276 48 H 2.675699 8.051620 6.700757 8.364238 6.105269 36 37 38 39 40 36 H 0.000000 37 H 1.772667 0.000000 38 H 4.001640 4.831994 0.000000 39 H 3.240231 4.770714 2.375863 0.000000 40 H 4.841679 6.048064 6.077579 4.950893 0.000000 41 H 4.551426 6.317840 4.757038 2.502946 4.299427 42 H 6.395498 7.189580 4.466524 5.244475 4.777762 43 H 6.816384 5.592240 6.658945 8.349680 9.373722 44 H 7.273013 8.329410 3.618168 4.593663 7.326491 45 H 7.988274 6.710956 7.471653 9.315941 11.200037 46 H 5.548628 4.972162 4.333526 5.985396 9.458728 47 H 9.726851 8.519414 8.826051 10.744469 13.296918 48 H 7.864133 7.245594 6.408684 8.045283 11.889575 41 42 43 44 45 41 H 0.000000 42 H 6.140418 0.000000 43 H 10.496868 7.699539 0.000000 44 H 5.824738 4.169421 9.240970 0.000000 45 H 11.662282 9.320503 2.262877 10.033006 0.000000 46 H 8.449118 7.949553 4.788850 7.251686 4.296908 47 H 13.196360 11.188419 4.707731 11.161088 2.454934 48 H 10.480642 10.098372 6.341323 8.762145 4.959823 46 47 48 46 H 0.000000 47 H 4.958402 0.000000 48 H 2.482426 4.305107 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2704873 0.0628306 0.0595958 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3090.1914660682 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.009264 -0.010081 -0.009651 Rot= 1.000000 0.000747 0.000161 -0.000632 Ang= 0.11 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 3.77D-15 for 26. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3550 235. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 26. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2929 1147. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20507149 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 0.000078719 -0.000029856 -0.000230114 2 9 -0.000475341 0.001026816 -0.000094667 3 9 -0.000613672 -0.000124352 -0.000153694 4 8 0.000458727 -0.002205563 0.000154341 5 7 -0.000410940 0.000502853 0.000055807 6 7 0.000662663 0.000349861 -0.000356191 7 7 -0.000278931 0.000105246 -0.000359573 8 7 -0.000714802 0.001228038 0.000122162 9 7 0.000114654 0.000017858 -0.000037485 10 6 -0.000017538 -0.000908230 -0.000360552 11 6 -0.000041179 0.000470789 0.000152947 12 6 0.000605381 -0.000574578 -0.000543656 13 6 -0.000121364 0.000152323 -0.000184962 14 6 0.000180594 0.000351041 0.000105195 15 6 -0.000293498 0.000003812 0.000291346 16 6 0.000186156 -0.000250611 0.000653432 17 6 0.000202555 0.000477007 0.000609706 18 6 -0.000199439 -0.000208795 -0.000398893 19 6 -0.000376423 -0.000018067 -0.000199311 20 6 -0.000453600 0.000023238 -0.000106780 21 6 0.000594032 -0.000007910 -0.001090946 22 6 -0.000159858 0.000012644 0.000212147 23 6 0.000989566 0.000210724 0.000297607 24 6 -0.000275803 0.000062808 -0.000245652 25 6 -0.000482263 -0.000833441 0.001508725 26 6 -0.000099208 -0.000018758 0.000026452 27 6 -0.000136997 -0.000286468 0.000666622 28 6 0.000204244 0.000110554 -0.000234430 29 6 0.000251924 0.000120498 -0.000207536 30 6 -0.000054047 -0.000087502 0.000240481 31 6 -0.000070608 0.000019754 -0.000040979 32 1 0.000526822 -0.000008996 -0.000431456 33 1 0.000016077 0.000015475 0.000299772 34 1 -0.000448278 -0.000234844 0.000222229 35 1 0.000038893 -0.000076569 -0.000246097 36 1 0.000080097 -0.000024403 -0.000016254 37 1 0.000072256 -0.000013763 -0.000037341 38 1 0.000848584 0.001073519 0.000267196 39 1 -0.000295323 -0.000444693 -0.000303168 40 1 0.000052132 -0.000036503 -0.000015119 41 1 0.000098141 0.000003353 0.000040301 42 1 0.000003862 0.000117101 -0.000093632 43 1 -0.000140890 0.000019357 0.000027569 44 1 -0.000038602 -0.000112867 0.000122535 45 1 0.000036815 0.000035180 -0.000063173 46 1 -0.000030318 0.000037487 -0.000092963 47 1 -0.000050598 -0.000004325 -0.000022051 48 1 -0.000023370 -0.000036242 0.000090099 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205563 RMS 0.000416396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002014848 RMS 0.000462327 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= 9.82D-05 DEPred=-2.26D-04 R=-4.34D-01 Trust test=-4.34D-01 RLast= 2.50D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00217 0.00251 0.00356 0.00662 0.00702 Eigenvalues --- 0.01059 0.01159 0.01237 0.01378 0.01671 Eigenvalues --- 0.01679 0.01693 0.01693 0.01781 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 0.02561 0.03691 0.04608 Eigenvalues --- 0.04826 0.05027 0.05432 0.05602 0.05676 Eigenvalues --- 0.05769 0.06427 0.06916 0.09262 0.12705 Eigenvalues --- 0.14667 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 0.16902 Eigenvalues --- 0.16948 0.17985 0.18388 0.21506 0.22044 Eigenvalues --- 0.22364 0.22707 0.23307 0.23601 0.23747 Eigenvalues --- 0.23934 0.24060 0.24570 0.24663 0.24992 Eigenvalues --- 0.24996 0.24998 0.25000 0.25000 0.25000 Eigenvalues --- 0.25000 0.26323 0.27258 0.27907 0.29033 Eigenvalues --- 0.29327 0.29589 0.31876 0.33208 0.34185 Eigenvalues --- 0.34440 0.34440 0.34457 0.34726 0.34840 Eigenvalues --- 0.35320 0.35392 0.35403 0.35440 0.35482 Eigenvalues --- 0.35505 0.35598 0.35728 0.35829 0.35857 Eigenvalues --- 0.35938 0.38618 0.40911 0.41545 0.42304 Eigenvalues --- 0.42736 0.42993 0.44418 0.45282 0.45324 Eigenvalues --- 0.46576 0.46621 0.47152 0.47387 0.47564 Eigenvalues --- 0.47610 0.48003 0.48129 0.48774 0.51787 Eigenvalues --- 0.52079 0.53474 0.55060 0.56343 0.58035 Eigenvalues --- 0.60739 0.64930 1.25871 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-5.58388263D-04. DidBck=T Rises=T En-DIIS coefs: 0.45433 0.54567 Iteration 1 RMS(Cart)= 0.05754809 RMS(Int)= 0.00084197 Iteration 2 RMS(Cart)= 0.00153035 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000333 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.31101 -0.00027 0.00120 -0.00254 -0.00134 3.30966 R2 3.23775 -0.00027 0.00131 -0.00273 -0.00141 3.23634 R3 2.55795 -0.00044 0.00133 -0.00275 -0.00143 2.55653 R4 2.53105 0.00064 -0.00173 0.00360 0.00188 2.53293 R5 2.65408 -0.00009 -0.00236 0.00424 0.00188 2.65596 R6 1.84603 0.00087 -0.00004 0.00073 0.00069 1.84673 R7 2.55422 -0.00044 -0.00127 0.00203 0.00076 2.55498 R8 2.73684 0.00141 -0.00052 0.00241 0.00189 2.73873 R9 2.53776 0.00016 0.00165 -0.00290 -0.00125 2.53651 R10 2.45224 0.00048 -0.00159 0.00319 0.00161 2.45385 R11 2.60314 -0.00031 -0.00136 0.00224 0.00088 2.60402 R12 2.50151 0.00037 0.00066 -0.00096 -0.00030 2.50121 R13 2.50084 -0.00015 -0.00264 0.00471 0.00208 2.50291 R14 2.55784 -0.00066 -0.00133 0.00192 0.00060 2.55844 R15 2.19800 0.00012 -0.00047 0.00090 0.00043 2.19843 R16 2.95533 -0.00063 -0.00110 0.00106 -0.00004 2.95529 R17 2.92456 0.00021 -0.00068 0.00155 0.00087 2.92543 R18 2.90106 0.00048 -0.00019 0.00100 0.00082 2.90188 R19 2.89389 0.00001 -0.00044 0.00083 0.00039 2.89427 R20 2.84551 -0.00029 -0.00100 0.00147 0.00047 2.84598 R21 2.06832 -0.00061 0.00074 -0.00206 -0.00132 2.06699 R22 2.06538 0.00007 0.00030 -0.00048 -0.00017 2.06521 R23 2.05919 0.00045 0.00057 -0.00052 0.00005 2.05924 R24 2.63675 0.00043 -0.00040 0.00113 0.00072 2.63747 R25 2.64073 -0.00001 -0.00062 0.00113 0.00051 2.64124 R26 2.06132 0.00017 -0.00006 0.00029 0.00024 2.06156 R27 2.06546 -0.00006 0.00010 -0.00026 -0.00016 2.06530 R28 2.06564 0.00003 0.00016 -0.00026 -0.00010 2.06554 R29 2.61733 0.00016 -0.00010 0.00031 0.00022 2.61754 R30 2.62919 0.00016 -0.00025 0.00058 0.00033 2.62952 R31 2.04882 -0.00014 0.00011 -0.00035 -0.00025 2.04857 R32 2.59523 0.00025 0.00013 -0.00004 0.00008 2.59532 R33 2.77868 -0.00016 -0.00028 0.00032 0.00005 2.77872 R34 2.62207 -0.00028 -0.00002 -0.00021 -0.00023 2.62184 R35 2.04746 -0.00003 -0.00018 0.00030 0.00012 2.04758 R36 2.62047 -0.00024 -0.00011 -0.00002 -0.00013 2.62034 R37 2.04897 -0.00007 -0.00017 0.00024 0.00007 2.04904 R38 2.04328 -0.00012 0.00010 -0.00032 -0.00022 2.04306 R39 2.04231 -0.00007 -0.00031 0.00048 0.00018 2.04249 R40 2.65163 0.00007 -0.00103 0.00195 0.00092 2.65255 R41 2.65220 -0.00044 -0.00133 0.00204 0.00071 2.65291 R42 2.04380 -0.00016 -0.00034 0.00044 0.00010 2.04390 R43 2.61702 0.00020 0.00020 -0.00020 0.00000 2.61703 R44 2.05054 -0.00007 0.00043 -0.00087 -0.00044 2.05011 R45 2.61840 0.00025 0.00037 -0.00048 -0.00011 2.61829 R46 2.04866 0.00008 0.00048 -0.00080 -0.00031 2.04835 R47 2.65174 -0.00022 -0.00103 0.00169 0.00066 2.65240 R48 2.05010 -0.00005 0.00008 -0.00020 -0.00012 2.04997 R49 2.64943 -0.00007 -0.00070 0.00123 0.00052 2.64995 R50 2.05044 -0.00010 0.00000 -0.00012 -0.00011 2.05032 R51 2.70018 0.00008 0.00106 -0.00186 -0.00080 2.69938 A1 1.56231 -0.00005 -0.00142 0.00250 0.00108 1.56339 A2 1.87315 0.00063 0.00074 0.00021 0.00095 1.87410 A3 2.09517 0.00174 0.00034 0.00216 0.00250 2.09767 A4 1.90996 -0.00056 -0.00084 0.00062 -0.00021 1.90975 A5 2.27745 -0.00118 0.00043 -0.00268 -0.00225 2.27520 A6 1.95892 -0.00032 0.00059 -0.00153 -0.00094 1.95798 A7 1.79488 -0.00041 -0.00226 0.00345 0.00119 1.79608 A8 1.79487 -0.00127 -0.00318 0.00355 0.00038 1.79524 A9 1.87817 -0.00194 -0.00273 -0.00046 -0.00319 1.87497 A10 1.90468 0.00127 0.00016 0.00271 0.00287 1.90755 A11 1.92902 0.00083 0.00217 -0.00019 0.00199 1.93101 A12 1.91898 0.00028 0.00008 -0.00080 -0.00072 1.91827 A13 1.90400 0.00158 0.00064 0.00254 0.00318 1.90717 A14 1.92835 -0.00201 -0.00038 -0.00372 -0.00410 1.92425 A15 1.94126 -0.00002 -0.00193 0.00307 0.00115 1.94241 A16 1.97281 -0.00021 -0.00251 0.00340 0.00090 1.97370 A17 1.85298 0.00025 0.00148 -0.00078 0.00070 1.85368 A18 1.91972 -0.00002 -0.00111 0.00110 0.00000 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-0.00023 2.14425 A56 2.21314 -0.00066 -0.00198 0.00242 0.00043 2.21357 A57 1.92325 0.00004 0.00056 -0.00100 -0.00044 1.92281 A58 2.10761 -0.00014 0.00028 -0.00082 -0.00054 2.10707 A59 2.25230 0.00010 -0.00084 0.00182 0.00098 2.25328 A60 2.06978 -0.00007 0.00037 -0.00075 -0.00038 2.06940 A61 2.08577 -0.00005 0.00080 -0.00152 -0.00072 2.08505 A62 2.12763 0.00012 -0.00117 0.00228 0.00110 2.12873 A63 2.12518 0.00022 0.00223 -0.00372 -0.00149 2.12369 A64 2.08499 -0.00011 -0.00199 0.00346 0.00147 2.08646 A65 2.07302 -0.00011 -0.00025 0.00026 0.00001 2.07303 A66 1.99949 0.00111 0.00368 -0.00482 -0.00115 1.99834 A67 2.12434 -0.00053 -0.00133 0.00155 0.00022 2.12455 A68 2.15935 -0.00058 -0.00235 0.00328 0.00093 2.16027 A69 2.10947 0.00006 0.00024 -0.00033 -0.00009 2.10938 A70 2.10050 0.00001 -0.00077 0.00145 0.00068 2.10118 A71 2.07319 -0.00007 0.00052 -0.00111 -0.00058 2.07260 A72 2.10928 0.00010 -0.00073 0.00150 0.00077 2.11005 A73 2.07236 0.00002 -0.00199 0.00373 0.00174 2.07411 A74 2.10154 -0.00012 0.00272 -0.00523 -0.00251 2.09903 A75 2.09155 -0.00000 0.00098 -0.00178 -0.00080 2.09074 A76 2.09981 -0.00001 0.00127 -0.00234 -0.00108 2.09873 A77 2.09182 0.00001 -0.00224 0.00413 0.00188 2.09370 A78 2.09151 0.00001 0.00187 -0.00340 -0.00154 2.08998 A79 2.10032 -0.00003 0.00032 -0.00063 -0.00032 2.10001 A80 2.09135 0.00002 -0.00218 0.00403 0.00185 2.09320 A81 2.09153 -0.00006 -0.00211 0.00376 0.00165 2.09318 A82 2.09453 0.00008 0.00067 -0.00110 -0.00043 2.09410 A83 2.09712 -0.00002 0.00144 -0.00266 -0.00122 2.09590 A84 3.14141 -0.00004 -0.00062 0.00011 -0.00051 3.14091 A85 3.14077 0.00003 0.00020 0.00025 0.00044 3.14121 D1 0.00594 0.00004 0.00023 0.00063 0.00087 0.00680 D2 3.11881 0.00004 0.00458 -0.00729 -0.00271 3.11610 D3 -0.00300 -0.00007 -0.00107 0.00028 -0.00079 -0.00379 D4 3.13235 -0.00004 -0.00063 0.00017 -0.00045 3.13190 D5 -2.79496 0.00104 0.01252 -0.00653 0.00599 -2.78896 D6 -0.71321 0.00096 0.01115 -0.00625 0.00490 -0.70832 D7 1.41079 -0.00018 0.01217 -0.00923 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-3.14025 D26 0.00632 0.00012 0.00144 -0.00059 0.00085 0.00717 D27 -3.14144 -0.00004 0.00175 -0.00362 -0.00187 3.13987 D28 -0.00831 -0.00004 0.00014 -0.00095 -0.00081 -0.00912 D29 3.13951 -0.00006 -0.00007 -0.00099 -0.00107 3.13844 D30 -0.93555 0.00013 0.02451 -0.02824 -0.00373 -0.93928 D31 1.23407 -0.00006 0.01966 -0.02180 -0.00214 1.23193 D32 -3.00084 -0.00003 0.02075 -0.02317 -0.00243 -3.00327 D33 -3.00814 -0.00042 0.02587 -0.03078 -0.00490 -3.01305 D34 -0.83852 -0.00061 0.02102 -0.02434 -0.00332 -0.84184 D35 1.20975 -0.00058 0.02211 -0.02571 -0.00360 1.20615 D36 1.15783 0.00089 0.02589 -0.02730 -0.00141 1.15642 D37 -2.95573 0.00070 0.02104 -0.02085 0.00018 -2.95556 D38 -0.90746 0.00073 0.02212 -0.02223 -0.00011 -0.90757 D39 1.12266 0.00167 0.02492 0.02570 0.05063 1.17328 D40 -0.95667 0.00068 0.02231 0.02243 0.04473 -0.91194 D41 -3.05710 0.00094 0.02303 0.02231 0.04534 -3.01176 D42 -3.10430 0.00023 0.02176 0.02627 0.04804 -3.05627 D43 1.09956 -0.00076 0.01914 0.02300 0.04214 1.14170 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0.00145 -0.00130 D99 -0.00121 -0.00006 0.00015 -0.00126 -0.00111 -0.00231 D100 3.13841 0.00003 0.00001 0.00097 0.00099 3.13940 D101 -3.13528 -0.00001 0.00039 -0.00086 -0.00048 -3.13575 D102 0.01493 -0.00001 0.00112 -0.00220 -0.00108 0.01385 D103 0.00545 -0.00000 0.00021 -0.00041 -0.00020 0.00525 D104 -3.12753 -0.00000 0.00094 -0.00175 -0.00081 -3.12834 D105 3.13640 0.00001 -0.00057 0.00118 0.00061 3.13702 D106 -0.00326 0.00001 -0.00066 0.00136 0.00070 -0.00256 D107 -0.00435 0.00000 -0.00040 0.00075 0.00035 -0.00400 D108 3.13918 0.00000 -0.00049 0.00093 0.00043 3.13961 D109 -0.00282 0.00000 0.00013 -0.00022 -0.00009 -0.00291 D110 -3.14033 0.00000 0.00033 -0.00055 -0.00022 -3.14055 D111 3.13030 0.00000 -0.00060 0.00111 0.00051 3.13081 D112 -0.00721 0.00000 -0.00039 0.00078 0.00038 -0.00683 D113 0.00063 0.00000 0.00025 -0.00044 -0.00019 0.00043 D114 -3.13945 -0.00000 -0.00002 -0.00003 -0.00005 -3.13950 D115 3.14025 -0.00000 0.00034 -0.00062 -0.00028 3.13998 D116 0.00018 -0.00000 0.00006 -0.00020 -0.00013 0.00004 D117 -0.00100 0.00000 -0.00028 0.00053 0.00025 -0.00075 D118 -3.14113 0.00001 0.00005 0.00007 0.00011 -3.14102 D119 3.13653 -0.00000 -0.00048 0.00084 0.00037 3.13690 D120 -0.00360 0.00001 -0.00015 0.00038 0.00023 -0.00337 D121 0.00209 -0.00000 0.00009 -0.00020 -0.00011 0.00198 D122 -3.14097 -0.00001 -0.00024 0.00027 0.00003 -3.14094 D123 -3.14101 0.00000 0.00037 -0.00062 -0.00025 -3.14126 D124 -0.00088 -0.00000 0.00004 -0.00015 -0.00011 -0.00099 Item Value Threshold Converged? Maximum Force 0.002015 0.000002 NO RMS Force 0.000462 0.000001 NO Maximum Displacement 0.359500 0.000006 NO RMS Displacement 0.057738 0.000004 NO Predicted change in Energy=-2.902429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.768971 -1.697588 2.587306 2 9 0 -3.590373 -1.077097 1.741557 3 9 0 -6.990441 -1.117204 -1.472411 4 8 0 -0.856206 0.284502 -1.247455 5 7 0 -2.151944 2.046219 0.726514 6 7 0 1.554123 -1.016189 0.245481 7 7 0 -1.838142 2.757679 -0.379541 8 7 0 -3.541683 3.737036 0.720308 9 7 0 8.654643 0.935208 -1.691862 10 6 0 -1.553483 -0.203770 -0.129082 11 6 0 -0.883695 -1.554127 0.287597 12 6 0 -1.443754 0.818328 1.028412 13 6 0 -3.027601 -0.455572 -0.477885 14 6 0 -0.811882 -2.526940 -0.893175 15 6 0 0.484814 -1.373393 0.889792 16 6 0 -3.972223 -0.876739 0.459268 17 6 0 -3.492637 -0.269213 -1.782697 18 6 0 2.662544 -0.968666 1.062787 19 6 0 -5.304580 -1.106112 0.157879 20 6 0 -4.820488 -0.486964 -2.137126 21 6 0 -3.169503 2.642780 1.367106 22 6 0 2.422710 -1.308139 2.371764 23 6 0 -5.706090 -0.902797 -1.154517 24 6 0 3.956501 -0.569904 0.489331 25 6 0 -2.702874 3.759037 -0.342177 26 6 0 5.143602 -0.630024 1.235964 27 6 0 4.015066 -0.115640 -0.837708 28 6 0 6.352149 -0.243687 0.680964 29 6 0 5.218416 0.272227 -1.404484 30 6 0 6.396360 0.211350 -0.646083 31 6 0 7.640815 0.610205 -1.222894 32 1 0 -1.523983 -1.986362 1.061946 33 1 0 -0.388896 1.058068 1.183794 34 1 0 -1.860129 0.418346 1.952586 35 1 0 -0.157283 -2.131151 -1.670979 36 1 0 -1.805349 -2.691432 -1.317935 37 1 0 -0.416789 -3.490174 -0.560298 38 1 0 -1.039898 1.242245 -1.310647 39 1 0 -2.777801 0.048940 -2.533008 40 1 0 -6.000696 -1.430548 0.922210 41 1 0 -5.167955 -0.339750 -3.153647 42 1 0 -3.591891 2.256962 2.284496 43 1 0 3.111584 -1.344360 3.203841 44 1 0 -2.718495 4.525826 -1.104813 45 1 0 5.130425 -0.988595 2.259780 46 1 0 3.099245 -0.070575 -1.415778 47 1 0 7.263773 -0.295111 1.266698 48 1 0 5.252619 0.623679 -2.430400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.483768 0.000000 3 F 8.776481 4.678853 0.000000 4 O 4.612512 4.273619 6.296367 0.000000 5 N 5.100037 3.585317 6.184948 2.946038 0.000000 6 N 2.562208 5.357965 8.716130 3.119349 4.831632 7 N 5.953875 4.719628 6.538752 2.798942 1.352038 8 N 7.183491 4.921503 6.345518 4.796234 2.188669 9 N 9.350226 12.875487 15.780660 9.543436 11.129475 10 C 3.873505 2.900157 5.674453 1.405476 2.480454 11 C 2.835586 3.109287 6.370312 2.395349 3.842343 12 C 3.695420 2.951133 6.384837 2.410342 1.449273 13 C 5.035073 2.372537 4.138954 2.419691 2.911411 14 C 3.911607 4.094371 6.363762 2.834023 5.033184 15 C 1.751399 4.173780 7.843792 3.019069 4.321215 16 C 5.261298 1.352855 3.591497 3.737773 3.453769 17 C 6.268849 3.616987 3.612479 2.746607 3.668082 18 C 2.537933 6.290585 9.981454 4.391953 5.690510 19 C 6.568103 2.333963 2.345228 4.867937 4.494403 20 C 7.418080 4.111645 2.355366 4.135482 4.662466 21 C 5.986589 3.762290 6.066292 4.212926 1.342263 22 C 1.712595 6.050431 10.169639 5.136784 5.906440 23 C 7.520594 3.590805 1.340368 4.993966 4.986676 24 C 3.979135 7.666852 11.134789 5.187349 6.649320 25 C 7.100023 5.340205 6.590780 4.037586 2.092694 26 C 4.701406 8.760013 12.442172 6.557547 7.787606 27 C 4.976988 8.088246 11.069200 4.904824 6.719557 28 C 6.076170 10.033602 13.543440 7.480518 8.807118 29 C 6.293816 9.450556 12.287853 6.076663 7.874668 30 C 6.765084 10.348708 13.477920 7.277823 8.850100 31 C 8.189369 11.737740 14.734988 8.503296 10.087638 32 H 2.769070 2.357669 6.087739 3.306975 4.094943 33 H 3.302141 3.888379 7.440944 2.593792 2.072169 34 H 3.433979 2.296657 6.356778 3.356492 2.058732 35 H 4.379373 4.954042 6.910830 2.550146 5.213162 36 H 4.781815 3.892670 5.421000 3.124424 5.171580 37 H 3.811404 4.603597 7.048109 3.861793 5.942920 38 H 5.206598 4.604370 6.403291 0.977245 2.456225 39 H 6.468969 4.494457 4.497899 2.323933 3.873669 40 H 6.976549 2.570197 2.609979 5.840772 5.190289 41 H 8.369549 5.195716 2.598547 4.755464 5.463042 42 H 5.894682 3.377978 6.086829 4.883569 2.131940 43 H 2.448004 6.864833 11.134175 6.181471 6.733343 44 H 8.032748 6.344663 7.087203 4.634360 3.134197 45 H 4.430827 8.736631 12.683107 7.054164 8.037033 46 H 4.909382 7.465443 10.143984 3.974922 6.053529 47 H 6.774466 10.892634 14.538266 8.520033 9.717476 48 H 7.118198 9.924534 12.403264 6.231544 8.174184 6 7 8 9 10 6 N 0.000000 7 N 5.112748 0.000000 8 N 6.984686 2.251857 0.000000 9 N 7.614371 10.730430 12.744378 0.000000 10 C 3.233811 2.985623 4.494925 10.389677 0.000000 11 C 2.496819 4.466287 5.937048 10.054598 1.563874 12 C 3.600791 2.428777 3.607643 10.459023 1.548068 13 C 4.672231 3.427750 4.390661 11.827208 1.535608 14 C 3.029337 5.407794 7.020864 10.111353 2.555568 15 C 1.298520 4.906433 6.508293 8.873595 2.561401 16 C 5.532238 4.297313 4.641166 12.936316 2.578633 17 C 5.490105 3.724013 4.724136 12.207182 2.549322 18 C 1.377987 6.018483 7.794444 6.864261 4.447528 19 C 6.859852 5.218611 5.184613 14.228438 3.868760 20 C 6.825874 4.744598 5.257608 13.557286 3.845226 21 C 6.079370 2.199205 1.324486 12.332215 3.599020 22 C 2.315332 6.500417 7.984678 7.770627 4.825347 23 C 7.394832 5.381515 5.452309 14.487845 4.334086 24 C 2.455617 6.738371 8.650193 5.394025 5.556655 25 C 6.424185 1.323584 1.353868 11.780869 4.131628 26 C 3.743601 7.926610 9.735055 4.832135 6.848065 27 C 2.835583 6.536508 8.624093 4.833170 5.614148 28 C 4.879289 8.787134 10.664689 3.510211 7.947124 29 C 4.220124 7.551356 9.657068 3.511380 6.907375 30 C 5.074347 8.623332 10.633070 2.591808 7.977444 31 C 6.469089 9.755691 11.772908 1.163360 9.294842 32 H 3.329052 4.968149 6.078249 10.941822 2.144074 33 H 2.993041 2.726355 4.163142 9.490526 2.161514 34 H 4.077893 3.303299 3.919162 11.140448 2.194175 35 H 2.800869 5.328579 7.183872 9.330222 2.835774 36 H 4.066541 5.529419 6.963798 11.077174 2.768622 37 H 3.264104 6.410038 7.977309 10.156541 3.504064 38 H 3.775050 1.949536 4.075252 9.706891 1.936705 39 H 5.255479 3.585756 4.976910 11.497555 2.709553 40 H 7.596376 6.046706 5.726380 15.073458 4.731586 41 H 7.562934 5.327043 5.854269 13.958028 4.714965 42 H 6.430596 3.228536 2.154024 12.943572 4.004456 43 H 3.359357 7.359833 8.732381 7.738853 5.845697 44 H 7.126885 2.104135 2.151951 11.940914 4.967734 45 H 4.104644 8.340355 9.995350 5.633525 7.141235 46 H 2.457920 5.783649 7.947495 5.652457 4.829203 47 H 5.844907 9.740353 11.546195 3.493034 8.927516 48 H 4.850606 7.683676 9.846812 3.495176 7.232134 11 12 13 14 15 11 C 0.000000 12 C 2.547747 0.000000 13 C 2.527671 2.529886 0.000000 14 C 1.531582 3.909293 3.061445 0.000000 15 C 1.506028 2.922709 3.879432 2.488185 0.000000 16 C 3.166597 3.096826 1.395690 3.813139 4.505241 17 C 3.569831 3.644584 1.397684 3.615940 4.917471 18 C 3.676887 4.478416 5.917321 4.280847 2.221766 19 C 4.445422 4.400827 2.451945 4.827816 5.841594 20 C 4.745151 4.809028 2.443053 4.666673 6.172051 21 C 4.899417 2.534078 3.608866 6.115002 5.450826 22 C 3.916195 4.612592 6.209128 4.754776 2.440480 23 C 5.075373 5.088709 2.798597 5.163275 6.536662 24 C 4.943368 5.601834 7.051685 5.336552 3.585886 25 C 5.651171 3.480182 4.229278 6.587333 6.166112 26 C 6.171035 6.747893 8.350825 6.602978 4.730406 27 C 5.228137 5.844092 7.060042 5.396005 4.126607 28 C 7.364063 7.875575 9.453440 7.682089 5.978751 29 C 6.590482 7.113488 8.329770 6.667928 5.511693 30 C 7.549031 8.039884 9.449027 7.714793 6.310048 31 C 8.923743 9.361682 10.747373 9.022111 7.720522 32 H 1.093807 2.806037 2.641073 2.149840 2.107281 33 H 2.805630 1.092861 3.466273 4.164733 2.600347 34 H 2.759758 1.089702 2.834416 4.227516 3.136656 35 H 2.167175 4.200135 3.531255 1.090929 2.746640 36 H 2.172704 4.237276 2.683030 1.092911 3.443273 37 H 2.164533 4.705511 4.003990 1.093034 2.719634 38 H 3.224667 2.411224 2.743545 3.799083 3.742759 39 H 3.756764 3.880122 2.130836 3.631673 4.937940 40 H 5.157684 5.082759 3.427847 5.605487 6.485842 41 H 5.627766 5.718429 3.428444 5.372979 7.026494 42 H 5.083929 2.874354 3.912418 6.380577 5.634199 43 H 4.950832 5.491886 7.213505 5.794620 3.500798 44 H 6.501625 4.463312 5.030200 7.309000 7.002887 45 H 6.354445 6.928280 8.621619 6.900627 4.858667 46 H 4.578889 5.234792 6.210162 4.647984 3.721322 47 H 8.302107 8.781659 10.439430 8.652301 6.874521 48 H 7.055827 7.539408 8.575497 7.004829 6.143610 16 17 18 19 20 16 C 0.000000 17 C 2.371813 0.000000 18 C 6.662794 6.817057 0.000000 19 C 1.385144 2.783770 8.019528 0.000000 20 C 2.759120 1.391483 8.152745 2.425848 0.000000 21 C 3.722303 4.301787 6.866435 4.480510 4.980029 22 C 6.688716 7.302756 1.373384 8.040717 8.571368 23 C 2.368813 2.386507 8.657645 1.387418 1.386625 24 C 7.934716 7.793727 1.470438 9.282511 9.161916 25 C 4.872779 4.350358 7.287854 5.539729 5.072933 26 C 9.152180 9.155715 2.510043 10.514440 10.520518 27 C 8.127621 7.568500 2.483717 9.424863 8.938310 28 C 10.346137 10.148402 3.779492 11.700287 11.525130 29 C 9.447833 8.736054 3.762940 10.727266 10.094193 30 C 10.483952 9.965695 4.272476 11.802291 11.337042 31 C 11.828074 11.182151 5.700908 13.131471 12.542874 32 H 2.754699 3.862148 4.308447 3.985611 4.832101 33 H 4.136261 4.493879 3.665185 5.468101 5.749317 34 H 2.892782 4.134024 4.813534 4.172433 5.129236 35 H 4.545907 3.821502 4.095885 5.557885 4.966500 36 H 3.338698 2.988325 5.347694 4.115323 3.823848 37 H 4.528871 4.618407 4.298221 5.485438 5.558616 38 H 4.027558 2.919463 4.922337 5.085161 4.238643 39 H 3.352200 1.084056 6.600199 3.867768 2.148601 40 H 2.153072 3.867245 8.676683 1.083530 3.412152 41 H 3.843343 2.165912 8.915749 3.401791 1.084306 42 H 3.646394 4.788890 7.142493 4.331982 5.346898 43 H 7.611286 8.344893 2.219661 8.953573 9.600981 44 H 5.762455 4.904204 7.990214 6.324631 5.532822 45 H 9.279686 9.550724 2.742923 10.645240 10.890597 46 H 7.360120 6.605073 2.672183 8.612375 7.963410 47 H 11.279975 11.180332 4.654735 12.643208 12.555962 48 H 9.782595 8.814549 4.631026 11.006627 10.138394 21 22 23 24 25 21 C 0.000000 22 C 6.920401 0.000000 23 C 5.036265 8.869969 0.000000 24 C 7.865861 2.537924 9.807075 0.000000 25 C 2.094140 7.701517 5.604632 7.986139 0.000000 26 C 8.935109 3.025415 11.113263 1.403668 9.128065 27 C 8.005506 3.776024 9.758118 1.403858 7.771062 28 C 9.973181 4.408213 12.214931 2.425339 9.952992 29 C 9.146497 4.957174 10.990359 2.426551 8.719700 30 C 10.073258 5.215951 12.164256 2.802220 9.771105 31 C 11.300550 6.620440 13.432562 4.230667 10.848166 32 H 4.922378 4.213312 4.855599 5.689459 6.030833 33 H 3.205728 3.862038 6.130681 4.692019 3.870183 34 H 2.646763 4.636720 5.117707 6.078728 4.139610 35 H 6.410447 4.865951 5.706561 4.901801 6.552866 36 H 6.125698 5.779608 4.294380 6.400470 6.585302 37 H 6.993242 4.628285 5.918134 5.362403 7.604263 38 H 3.696901 5.661649 5.137989 5.611400 3.168227 39 H 4.700247 7.276247 3.373561 7.407316 4.309312 40 H 4.980520 8.548097 2.162894 10.003692 6.277427 41 H 5.772911 9.438546 2.145491 9.827511 5.548066 42 H 1.081143 6.992353 5.126473 8.257846 3.153726 43 H 7.663089 1.080838 9.845895 2.946563 8.510396 44 H 3.140009 8.517848 6.196624 8.547709 1.081584 45 H 9.103437 2.728804 11.361991 2.165153 9.522120 46 H 7.375903 4.041626 8.848433 2.147943 7.034425 47 H 10.839489 5.067867 13.207910 3.408497 10.879276 48 H 9.456742 5.899244 11.137833 3.410189 8.802330 26 27 28 29 30 26 C 0.000000 27 C 2.416257 0.000000 28 C 1.384870 2.790110 0.000000 29 C 2.791347 1.385542 2.429117 0.000000 30 C 2.412346 2.411265 1.403591 1.402295 0.000000 31 C 3.717556 3.717697 2.452441 2.452595 1.428448 32 H 6.806367 6.147304 8.075612 7.526250 8.395185 33 H 5.784541 4.985875 6.883973 6.225646 7.078494 34 H 7.117926 6.526009 8.336474 7.835627 8.658264 35 H 6.229212 4.707985 7.174041 5.894522 7.034768 36 H 7.685033 6.382990 8.748247 7.623912 8.726142 37 H 6.505764 5.577255 7.609135 6.828166 7.754201 38 H 6.944516 5.255492 7.798517 6.333738 7.536732 39 H 8.798567 7.003155 9.683555 8.078546 9.367609 40 H 11.177417 10.253867 12.412075 11.583670 12.603268 41 H 11.210761 9.473209 12.141922 10.550393 11.845884 42 H 9.259749 8.558224 10.378270 9.755473 10.608392 43 H 2.917518 4.319739 4.251782 5.318717 5.294516 44 H 9.688891 8.182628 10.402587 9.009853 10.094836 45 H 1.084871 3.405951 2.130764 3.876112 3.389174 46 H 3.394719 1.083940 3.873975 2.146748 3.397481 47 H 2.146680 3.874897 1.084798 3.411828 2.160472 48 H 3.876323 2.148208 3.412019 1.084984 2.159153 31 32 33 34 35 31 C 0.000000 32 H 9.795722 0.000000 33 H 8.394581 3.251434 0.000000 34 H 10.019402 2.586282 1.778991 0.000000 35 H 8.278052 3.059037 4.286547 4.746560 0.000000 36 H 10.006991 2.498024 4.724800 4.513317 1.776141 37 H 9.065160 2.473662 4.871256 4.865629 1.774231 38 H 8.704135 4.035770 2.584562 3.464141 3.505517 39 H 10.515654 4.317199 4.532089 4.593380 3.516106 40 H 13.959117 4.513248 6.144423 4.650202 6.431247 41 H 12.988257 5.810429 6.603537 6.131072 5.523971 42 H 11.882225 4.876133 3.592780 2.547484 6.833582 43 H 6.627989 5.146685 4.701660 5.421319 5.921858 44 H 11.075258 6.966369 4.763413 5.191904 7.155116 45 H 4.581183 6.834581 5.984102 7.137345 6.687014 46 H 4.596360 5.584227 4.494300 6.015007 3.862133 47 H 2.675785 8.951363 7.771827 9.177420 8.189814 48 H 2.676141 8.057986 6.713999 8.357267 6.118240 36 37 38 39 40 36 H 0.000000 37 H 1.772033 0.000000 38 H 4.007466 4.831881 0.000000 39 H 3.151460 4.689487 2.436894 0.000000 40 H 4.920265 6.133506 6.061269 4.951209 0.000000 41 H 4.495260 6.262923 4.789594 2.499822 4.300687 42 H 6.376193 7.155676 4.524087 5.361571 4.610411 43 H 6.814491 5.587726 6.656270 8.338920 9.393983 44 H 7.277917 8.357667 3.693502 4.699550 7.096482 45 H 7.987782 6.706886 7.469772 9.305232 11.219905 46 H 5.561790 4.978754 4.343622 5.983490 9.493399 47 H 9.729936 8.516887 8.829333 10.741943 13.317432 48 H 7.876703 7.250052 6.421234 8.051615 11.920442 41 42 43 44 45 41 H 0.000000 42 H 6.228987 0.000000 43 H 10.487024 7.664940 0.000000 44 H 5.819915 4.171088 9.328098 0.000000 45 H 11.652589 9.306614 2.256887 10.165376 0.000000 46 H 8.452174 7.992544 4.792031 7.420896 4.298626 47 H 13.194290 11.197965 4.700438 11.336277 2.453223 48 H 10.489979 10.154960 6.340495 8.973438 4.961062 46 47 48 46 H 0.000000 47 H 4.958769 0.000000 48 H 2.479610 4.307835 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740859 0.0622458 0.0594334 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3089.8316420168 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.003973 0.010216 0.002281 Rot= 1.000000 -0.000436 -0.000009 0.000571 Ang= -0.08 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 1908. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 3367 2834. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3158 598. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20523317 A.U. after 10 cycles NFock= 10 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 -0.000357358 -0.000047545 0.000078663 2 9 0.000083926 -0.000296475 0.000081291 3 9 0.000064402 -0.000036621 0.000052639 4 8 0.000053472 0.000540286 0.000345430 5 7 0.000614728 0.000824592 -0.001074431 6 7 0.000361090 0.000205573 0.000209326 7 7 0.001129408 -0.001632991 -0.000824492 8 7 -0.000941902 0.000441314 0.000718622 9 7 -0.000339975 -0.000103976 0.000146324 10 6 -0.000139495 -0.000108842 0.000285568 11 6 -0.000084586 0.000652104 -0.000602564 12 6 0.000298090 0.000019554 -0.000339910 13 6 -0.000136116 0.000346733 -0.000251495 14 6 0.000116609 0.000194080 0.000082134 15 6 0.000443957 0.000234437 -0.000013651 16 6 0.000146778 0.000103442 -0.000070170 17 6 0.000289954 -0.000172124 0.000359302 18 6 -0.000339775 -0.000073580 -0.000646492 19 6 -0.000184673 -0.000024821 -0.000277315 20 6 -0.000149820 -0.000105538 0.000179242 21 6 -0.000013928 0.001343045 -0.001468199 22 6 -0.000160533 -0.000007002 0.000155907 23 6 -0.000020543 0.000076002 -0.000017589 24 6 -0.000047021 0.000094023 -0.000359444 25 6 -0.000167120 -0.001684628 0.002261148 26 6 -0.000284998 0.000136914 -0.000431969 27 6 -0.000272442 -0.000354410 0.000814805 28 6 -0.000242156 0.000137329 -0.000529967 29 6 0.000357554 -0.000097960 0.000528981 30 6 -0.000000761 -0.000041881 0.000173789 31 6 0.000752121 0.000215335 -0.000303545 32 1 -0.000483657 -0.000114989 0.000290160 33 1 0.000224177 -0.000170392 -0.000029696 34 1 0.000008167 -0.000030162 0.000025543 35 1 0.000065436 0.000098932 0.000002081 36 1 -0.000001412 0.000005770 0.000021115 37 1 0.000126029 -0.000044572 -0.000018250 38 1 -0.000433915 -0.000598228 0.000302365 39 1 0.000117740 0.000019523 0.000032060 40 1 0.000040276 0.000030114 -0.000087388 41 1 0.000020911 -0.000003740 0.000133198 42 1 -0.000197952 0.000153799 -0.000081138 43 1 -0.000157958 0.000032274 -0.000084318 44 1 -0.000045056 -0.000090570 0.000220907 45 1 -0.000036028 -0.000042339 0.000045742 46 1 -0.000281031 -0.000069263 0.000045408 47 1 0.000078183 0.000066603 -0.000183547 48 1 0.000127205 -0.000019129 0.000103822 ------------------------------------------------------------------- Cartesian Forces: Max 0.002261148 RMS 0.000443525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001932644 RMS 0.000385185 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= -1.62D-04 DEPred=-2.90D-04 R= 5.57D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.5227D-01 6.0778D-01 Trust test= 5.57D-01 RLast= 2.03D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Eigenvalues --- 0.00247 0.00297 0.00359 0.00699 0.00726 Eigenvalues --- 0.01031 0.01156 0.01249 0.01390 0.01676 Eigenvalues --- 0.01691 0.01693 0.01693 0.01764 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 0.02455 Eigenvalues --- 0.02502 0.02530 0.02561 0.03751 0.04700 Eigenvalues --- 0.04823 0.05162 0.05476 0.05588 0.05673 Eigenvalues --- 0.05839 0.06425 0.06869 0.09286 0.12692 Eigenvalues --- 0.13915 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16166 0.16884 Eigenvalues --- 0.17004 0.18210 0.18719 0.21778 0.22191 Eigenvalues --- 0.22487 0.22974 0.23322 0.23624 0.23855 Eigenvalues --- 0.24029 0.24463 0.24640 0.24835 0.24992 Eigenvalues --- 0.24999 0.25000 0.25000 0.25000 0.25000 Eigenvalues --- 0.25971 0.27028 0.27717 0.28978 0.29308 Eigenvalues --- 0.29434 0.30976 0.32223 0.33113 0.34407 Eigenvalues --- 0.34440 0.34455 0.34550 0.34730 0.34842 Eigenvalues --- 0.35314 0.35392 0.35402 0.35468 0.35485 Eigenvalues --- 0.35523 0.35606 0.35755 0.35825 0.35891 Eigenvalues --- 0.35995 0.39077 0.41018 0.41558 0.42286 Eigenvalues --- 0.42767 0.42931 0.44505 0.45320 0.45610 Eigenvalues --- 0.46593 0.46703 0.47237 0.47338 0.47582 Eigenvalues --- 0.47633 0.47999 0.48219 0.49386 0.51822 Eigenvalues --- 0.52363 0.53168 0.55313 0.56336 0.59383 Eigenvalues --- 0.61404 0.64690 1.25853 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.48363556D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.27377 0.23796 0.48827 Iteration 1 RMS(Cart)= 0.03982322 RMS(Int)= 0.00014421 Iteration 2 RMS(Cart)= 0.00045203 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30966 -0.00016 0.00205 -0.00253 -0.00048 3.30918 R2 3.23634 0.00002 0.00220 -0.00235 -0.00015 3.23619 R3 2.55653 0.00014 0.00222 -0.00232 -0.00010 2.55642 R4 2.53293 -0.00007 -0.00291 0.00315 0.00025 2.53318 R5 2.65596 -0.00072 -0.00348 0.00295 -0.00054 2.65543 R6 1.84673 -0.00053 -0.00054 0.00025 -0.00029 1.84644 R7 2.55498 -0.00158 -0.00169 0.00040 -0.00129 2.55369 R8 2.73873 -0.00067 -0.00184 0.00148 -0.00036 2.73837 R9 2.53651 0.00064 0.00239 -0.00198 0.00041 2.53692 R10 2.45385 -0.00033 -0.00259 0.00258 -0.00001 2.45384 R11 2.60402 -0.00086 -0.00186 0.00108 -0.00077 2.60324 R12 2.50121 0.00035 0.00081 -0.00053 0.00028 2.50149 R13 2.50291 -0.00153 -0.00387 0.00291 -0.00095 2.50196 R14 2.55844 -0.00033 -0.00162 0.00130 -0.00031 2.55813 R15 2.19843 -0.00038 -0.00073 0.00065 -0.00009 2.19835 R16 2.95529 -0.00132 -0.00096 -0.00154 -0.00250 2.95279 R17 2.92543 -0.00094 -0.00124 -0.00020 -0.00144 2.92398 R18 2.90188 -0.00028 -0.00076 0.00051 -0.00025 2.90162 R19 2.89427 -0.00022 -0.00068 0.00038 -0.00030 2.89397 R20 2.84598 -0.00042 -0.00124 0.00061 -0.00063 2.84535 R21 2.06699 0.00053 0.00162 -0.00116 0.00047 2.06746 R22 2.06521 0.00017 0.00040 -0.00017 0.00023 2.06544 R23 2.05924 0.00003 0.00048 -0.00035 0.00013 2.05936 R24 2.63747 -0.00005 -0.00089 0.00099 0.00010 2.63757 R25 2.64124 -0.00056 -0.00093 0.00041 -0.00052 2.64072 R26 2.06156 0.00007 -0.00022 0.00038 0.00016 2.06171 R27 2.06530 -0.00001 0.00021 -0.00025 -0.00004 2.06526 R28 2.06554 0.00008 0.00022 -0.00011 0.00010 2.06564 R29 2.61754 0.00015 -0.00024 0.00045 0.00021 2.61775 R30 2.62952 0.00008 -0.00046 0.00060 0.00013 2.62966 R31 2.04857 0.00006 0.00028 -0.00025 0.00003 2.04860 R32 2.59532 0.00031 0.00005 0.00029 0.00034 2.59566 R33 2.77872 -0.00021 -0.00028 -0.00003 -0.00031 2.77842 R34 2.62184 -0.00027 0.00015 -0.00048 -0.00033 2.62151 R35 2.04758 -0.00010 -0.00025 0.00013 -0.00012 2.04746 R36 2.62034 -0.00021 -0.00001 -0.00026 -0.00026 2.62008 R37 2.04904 -0.00013 -0.00020 0.00002 -0.00018 2.04886 R38 2.04306 -0.00005 0.00025 -0.00036 -0.00011 2.04295 R39 2.04249 -0.00017 -0.00040 0.00020 -0.00021 2.04228 R40 2.65255 -0.00031 -0.00159 0.00139 -0.00021 2.65234 R41 2.65291 -0.00096 -0.00171 0.00073 -0.00098 2.65193 R42 2.04390 -0.00022 -0.00038 0.00008 -0.00030 2.04360 R43 2.61703 0.00028 0.00018 0.00012 0.00030 2.61732 R44 2.05011 0.00006 0.00070 -0.00069 0.00001 2.05012 R45 2.61829 0.00043 0.00041 0.00003 0.00044 2.61873 R46 2.04835 0.00021 0.00066 -0.00040 0.00025 2.04860 R47 2.65240 -0.00062 -0.00140 0.00081 -0.00059 2.65181 R48 2.04997 -0.00004 0.00016 -0.00023 -0.00007 2.04990 R49 2.64995 -0.00034 -0.00101 0.00071 -0.00030 2.64965 R50 2.05032 -0.00010 0.00008 -0.00025 -0.00017 2.05016 R51 2.69938 0.00045 0.00153 -0.00109 0.00044 2.69981 A1 1.56339 -0.00044 -0.00205 0.00147 -0.00059 1.56280 A2 1.87410 -0.00098 -0.00003 -0.00251 -0.00254 1.87156 A3 2.09767 -0.00117 -0.00151 0.00002 -0.00150 2.09617 A4 1.90975 0.00058 -0.00060 0.00146 0.00087 1.91061 A5 2.27520 0.00059 0.00202 -0.00149 0.00053 2.27573 A6 1.95798 -0.00013 0.00121 -0.00181 -0.00060 1.95738 A7 1.79608 -0.00166 -0.00289 -0.00024 -0.00313 1.79294 A8 1.79524 -0.00157 -0.00312 -0.00046 -0.00357 1.79167 A9 1.87497 0.00037 -0.00012 -0.00078 -0.00090 1.87407 A10 1.90755 -0.00060 -0.00194 -0.00048 -0.00243 1.90513 A11 1.93101 -0.00009 0.00050 0.00004 0.00054 1.93155 A12 1.91827 -0.00021 0.00060 -0.00120 -0.00060 1.91766 A13 1.90717 -0.00012 -0.00174 0.00371 0.00197 1.90915 A14 1.92425 0.00065 0.00264 -0.00129 0.00135 1.92560 A15 1.94241 0.00032 -0.00257 0.00300 0.00044 1.94285 A16 1.97370 -0.00053 -0.00290 0.00048 -0.00240 1.97130 A17 1.85368 -0.00002 0.00082 -0.00029 0.00051 1.85420 A18 1.91972 0.00004 -0.00100 0.00049 -0.00048 1.91924 A19 1.89889 0.00003 0.00434 -0.00284 0.00150 1.90039 A20 1.87158 0.00017 0.00185 -0.00122 0.00064 1.87222 A21 1.94873 -0.00135 -0.00110 -0.00117 -0.00227 1.94646 A22 1.89169 0.00031 0.00094 -0.00109 -0.00014 1.89155 A23 1.87647 0.00068 0.00214 -0.00041 0.00173 1.87820 A24 1.89606 0.00008 -0.00380 0.00300 -0.00079 1.89527 A25 1.94410 0.00047 0.00024 0.00106 0.00130 1.94541 A26 1.90578 -0.00017 0.00170 -0.00152 0.00019 1.90596 A27 2.14919 0.00021 0.00157 -0.00142 0.00016 2.14934 A28 2.10550 -0.00028 -0.00173 0.00151 -0.00020 2.10529 A29 2.02850 0.00007 0.00012 -0.00009 0.00004 2.02855 A30 1.92555 -0.00015 -0.00489 0.00480 -0.00008 1.92547 A31 1.93115 0.00001 0.00020 -0.00009 0.00012 1.93127 A32 1.91974 0.00006 0.00122 -0.00112 0.00009 1.91983 A33 1.89964 0.00007 0.00122 -0.00123 -0.00001 1.89963 A34 1.89648 0.00001 0.00099 -0.00130 -0.00031 1.89617 A35 1.89052 0.00002 0.00138 -0.00120 0.00018 1.89070 A36 1.98039 0.00047 0.00079 0.00009 0.00088 1.98127 A37 2.10921 -0.00023 0.00102 -0.00160 -0.00057 2.10864 A38 2.19308 -0.00024 -0.00164 0.00139 -0.00023 2.19285 A39 2.08300 0.00007 -0.00003 0.00020 0.00017 2.08317 A40 2.04116 0.00003 0.00008 -0.00012 -0.00003 2.04113 A41 2.15903 -0.00010 -0.00005 -0.00009 -0.00014 2.15889 A42 2.13463 -0.00002 -0.00040 0.00040 -0.00000 2.13462 A43 2.05542 -0.00010 -0.00349 0.00367 0.00018 2.05560 A44 2.09311 0.00012 0.00390 -0.00408 -0.00018 2.09293 A45 2.00018 0.00001 -0.00076 0.00084 0.00008 2.00026 A46 2.07817 -0.00057 -0.00302 0.00209 -0.00093 2.07724 A47 2.20484 0.00056 0.00377 -0.00293 0.00084 2.20567 A48 2.04870 0.00004 0.00084 -0.00080 0.00004 2.04874 A49 2.11071 0.00001 0.00051 -0.00052 -0.00001 2.11070 A50 2.12377 -0.00005 -0.00135 0.00132 -0.00003 2.12374 A51 2.06678 0.00010 0.00133 -0.00126 0.00007 2.06685 A52 2.12156 -0.00003 0.00095 -0.00108 -0.00014 2.12142 A53 2.09484 -0.00007 -0.00228 0.00234 0.00007 2.09491 A54 1.92533 0.00071 0.00248 -0.00082 0.00166 1.92699 A55 2.14425 -0.00011 -0.00037 0.00027 -0.00010 2.14415 A56 2.21357 -0.00061 -0.00209 0.00051 -0.00158 2.21200 A57 1.92281 0.00008 0.00082 -0.00059 0.00023 1.92305 A58 2.10707 -0.00010 0.00064 -0.00107 -0.00043 2.10664 A59 2.25328 0.00002 -0.00146 0.00166 0.00020 2.25348 A60 2.06940 -0.00001 0.00061 -0.00069 -0.00008 2.06932 A61 2.08505 0.00010 0.00124 -0.00114 0.00010 2.08515 A62 2.12873 -0.00009 -0.00185 0.00183 -0.00002 2.12871 A63 2.12369 0.00064 0.00308 -0.00198 0.00110 2.12479 A64 2.08646 -0.00047 -0.00285 0.00214 -0.00071 2.08575 A65 2.07303 -0.00017 -0.00023 -0.00016 -0.00039 2.07265 A66 1.99834 0.00193 0.00412 0.00005 0.00418 2.00252 A67 2.12455 -0.00087 -0.00135 -0.00049 -0.00183 2.12272 A68 2.16027 -0.00106 -0.00277 0.00044 -0.00233 2.15794 A69 2.10938 0.00013 0.00028 -0.00003 0.00025 2.10963 A70 2.10118 -0.00010 -0.00118 0.00103 -0.00015 2.10103 A71 2.07260 -0.00002 0.00089 -0.00099 -0.00010 2.07250 A72 2.11005 -0.00001 -0.00121 0.00127 0.00006 2.11011 A73 2.07411 -0.00020 -0.00305 0.00269 -0.00035 2.07375 A74 2.09903 0.00022 0.00426 -0.00396 0.00030 2.09932 A75 2.09074 0.00019 0.00146 -0.00117 0.00029 2.09103 A76 2.09873 0.00012 0.00192 -0.00163 0.00029 2.09902 A77 2.09370 -0.00031 -0.00338 0.00280 -0.00058 2.09312 A78 2.08998 0.00035 0.00279 -0.00225 0.00053 2.09051 A79 2.10001 -0.00004 0.00051 -0.00052 -0.00001 2.10000 A80 2.09320 -0.00031 -0.00330 0.00278 -0.00052 2.09268 A81 2.09318 -0.00048 -0.00309 0.00235 -0.00074 2.09244 A82 2.09410 0.00020 0.00091 -0.00056 0.00036 2.09446 A83 2.09590 0.00028 0.00217 -0.00179 0.00038 2.09629 A84 3.14091 0.00002 -0.00019 0.00051 0.00032 3.14123 A85 3.14121 0.00000 -0.00015 0.00031 0.00016 3.14137 D1 0.00680 0.00001 -0.00042 0.00053 0.00011 0.00691 D2 3.11610 0.00008 0.00607 -0.00338 0.00267 3.11877 D3 -0.00379 -0.00004 -0.00038 -0.00078 -0.00116 -0.00496 D4 3.13190 -0.00003 -0.00023 -0.00058 -0.00081 3.13109 D5 -2.78896 -0.00004 0.00686 -0.00725 -0.00040 -2.78936 D6 -0.70832 -0.00041 0.00642 -0.00940 -0.00298 -0.71129 D7 1.41373 -0.00006 0.00875 -0.01129 -0.00254 1.41119 D8 3.10670 0.00009 -0.00031 0.00177 0.00146 3.10816 D9 -0.00223 0.00018 0.00208 0.00212 0.00420 0.00197 D10 -1.00109 0.00036 -0.00050 0.00770 0.00720 -0.99390 D11 1.08671 -0.00016 -0.00525 0.01000 0.00475 1.09146 D12 -3.13846 0.00018 -0.00155 0.00739 0.00583 -3.13263 D13 2.10007 0.00025 -0.00354 0.00734 0.00380 2.10387 D14 -2.09531 -0.00028 -0.00829 0.00964 0.00135 -2.09395 D15 -0.03730 0.00006 -0.00460 0.00703 0.00244 -0.03486 D16 -0.00332 -0.00015 -0.00182 -0.00202 -0.00384 -0.00716 D17 -3.13644 -0.00013 -0.00395 0.00138 -0.00257 -3.13902 D18 -3.10786 -0.00001 0.00100 -0.00167 -0.00068 -3.10854 D19 0.04220 0.00001 -0.00114 0.00173 0.00059 0.04279 D20 -0.00777 0.00003 0.00110 -0.00011 0.00099 -0.00678 D21 -3.11524 -0.00005 -0.00580 0.00410 -0.00171 -3.11695 D22 0.00484 -0.00006 -0.00144 -0.00052 -0.00196 0.00288 D23 -3.13314 -0.00001 0.00011 -0.00037 -0.00025 -3.13339 D24 0.00717 -0.00014 -0.00174 -0.00160 -0.00334 0.00384 D25 -3.14025 -0.00007 -0.00175 0.00032 -0.00142 3.14151 D26 0.00717 0.00005 0.00067 0.00096 0.00163 0.00880 D27 3.13987 0.00003 0.00292 -0.00261 0.00032 3.14019 D28 -0.00912 0.00006 0.00071 0.00044 0.00115 -0.00797 D29 3.13844 -0.00002 0.00071 -0.00152 -0.00081 3.13763 D30 -0.93928 0.00002 0.02464 0.00212 0.02676 -0.91252 D31 1.23193 -0.00008 0.01915 0.00549 0.02463 1.25656 D32 -3.00327 -0.00018 0.02033 0.00409 0.02441 -2.97886 D33 -3.01305 0.00064 0.02671 0.00382 0.03053 -2.98251 D34 -0.84184 0.00054 0.02122 0.00719 0.02840 -0.81344 D35 1.20615 0.00044 0.02240 0.00579 0.02818 1.23433 D36 1.15642 0.00005 0.02419 0.00380 0.02800 1.18442 D37 -2.95556 -0.00005 0.01869 0.00718 0.02586 -2.92969 D38 -0.90757 -0.00015 0.01987 0.00577 0.02564 -0.88192 D39 1.17328 -0.00045 -0.01446 -0.00932 -0.02378 1.14950 D40 -0.91194 -0.00005 -0.01252 -0.00919 -0.02171 -0.93365 D41 -3.01176 -0.00019 -0.01232 -0.00992 -0.02224 -3.03400 D42 -3.05627 -0.00048 -0.01541 -0.01125 -0.02666 -3.08293 D43 1.14170 -0.00008 -0.01347 -0.01112 -0.02459 1.11711 D44 -0.95813 -0.00022 -0.01327 -0.01185 -0.02511 -0.98324 D45 -0.95284 -0.00035 -0.01550 -0.00823 -0.02374 -0.97658 D46 -3.03806 0.00004 -0.01356 -0.00810 -0.02167 -3.05973 D47 1.14530 -0.00009 -0.01336 -0.00883 -0.02219 1.12311 D48 -3.08220 0.00003 -0.01237 0.01271 0.00034 -3.08186 D49 0.06070 0.00016 -0.00582 0.00778 0.00196 0.06267 D50 1.14005 -0.00029 -0.01145 0.01136 -0.00009 1.13996 D51 -2.00023 -0.00016 -0.00490 0.00644 0.00153 -1.99870 D52 -0.97003 -0.00036 -0.01273 0.01128 -0.00146 -0.97148 D53 2.17288 -0.00023 -0.00619 0.00635 0.00017 2.17304 D54 1.13052 -0.00021 -0.00420 -0.00074 -0.00494 1.12558 D55 -0.97269 -0.00020 -0.00266 -0.00229 -0.00495 -0.97764 D56 -3.06075 -0.00027 -0.00528 -0.00003 -0.00531 -3.06606 D57 -1.07083 0.00021 0.00216 -0.00394 -0.00177 -1.07260 D58 3.10915 0.00023 0.00370 -0.00549 -0.00179 3.10737 D59 1.02109 0.00016 0.00108 -0.00322 -0.00215 1.01895 D60 -3.11610 -0.00003 -0.00205 -0.00109 -0.00314 -3.11924 D61 1.06388 -0.00002 -0.00051 -0.00264 -0.00316 1.06072 D62 -1.02418 -0.00008 -0.00314 -0.00038 -0.00351 -1.02770 D63 1.94204 -0.00018 -0.00022 -0.00355 -0.00377 1.93827 D64 -1.23601 -0.00008 0.00714 -0.00800 -0.00086 -1.23687 D65 -2.15762 -0.00012 -0.00648 0.00114 -0.00535 -2.16297 D66 0.94751 -0.00002 0.00088 -0.00331 -0.00244 0.94507 D67 -0.09542 0.00004 -0.00075 -0.00269 -0.00345 -0.09886 D68 3.00972 0.00013 0.00661 -0.00715 -0.00054 3.00918 D69 0.00099 -0.00011 0.00095 -0.00100 -0.00005 0.00094 D70 3.14050 0.00006 0.00388 -0.00303 0.00084 3.14134 D71 3.14133 -0.00023 -0.00534 0.00373 -0.00161 3.13972 D72 -0.00235 -0.00006 -0.00242 0.00170 -0.00072 -0.00306 D73 -3.14150 -0.00004 -0.00365 0.00317 -0.00048 3.14120 D74 0.00845 -0.00007 -0.00395 0.00400 0.00004 0.00849 D75 0.00131 0.00008 0.00246 -0.00142 0.00103 0.00235 D76 -3.13192 0.00005 0.00215 -0.00060 0.00156 -3.13036 D77 3.14110 0.00017 0.00353 -0.00271 0.00081 -3.14127 D78 0.00052 0.00013 0.00273 -0.00214 0.00058 0.00111 D79 0.00155 -0.00000 0.00066 -0.00073 -0.00006 0.00148 D80 -3.13903 -0.00003 -0.00014 -0.00015 -0.00029 -3.13932 D81 0.00042 -0.00004 -0.00078 0.00022 -0.00056 -0.00015 D82 -3.14027 -0.00003 -0.00121 0.00110 -0.00011 -3.14038 D83 3.13348 -0.00001 -0.00051 -0.00059 -0.00110 3.13238 D84 -0.00721 -0.00000 -0.00093 0.00029 -0.00064 -0.00785 D85 0.00037 0.00006 0.00110 0.00090 0.00200 0.00237 D86 -3.13468 0.00005 0.00092 0.00070 0.00161 -3.13307 D87 3.13805 0.00001 -0.00062 0.00075 0.00014 3.13819 D88 0.00300 -0.00000 -0.00079 0.00054 -0.00025 0.00275 D89 -3.02936 -0.00005 0.00146 -0.00368 -0.00222 -3.03157 D90 0.11283 -0.00006 0.00182 -0.00425 -0.00244 0.11039 D91 0.11631 0.00001 0.00323 -0.00352 -0.00029 0.11602 D92 -3.02469 0.00000 0.00359 -0.00409 -0.00050 -3.02520 D93 -3.14111 -0.00002 -0.00045 -0.00002 -0.00048 -3.14158 D94 0.00036 0.00005 0.00118 -0.00060 0.00059 0.00095 D95 -0.00053 0.00001 0.00036 -0.00060 -0.00025 -0.00078 D96 3.14094 0.00008 0.00199 -0.00118 0.00081 -3.14144 D97 3.14017 0.00004 0.00053 0.00026 0.00079 3.14095 D98 -0.00130 -0.00003 -0.00113 0.00084 -0.00028 -0.00159 D99 -0.00231 0.00003 0.00094 -0.00061 0.00034 -0.00198 D100 3.13940 -0.00004 -0.00071 -0.00002 -0.00073 3.13867 D101 -3.13575 -0.00000 0.00069 -0.00088 -0.00019 -3.13594 D102 0.01385 0.00001 0.00179 -0.00184 -0.00005 0.01379 D103 0.00525 0.00000 0.00034 -0.00031 0.00003 0.00528 D104 -3.12834 0.00001 0.00143 -0.00127 0.00017 -3.12817 D105 3.13702 -0.00000 -0.00096 0.00107 0.00011 3.13713 D106 -0.00256 -0.00000 -0.00110 0.00119 0.00008 -0.00247 D107 -0.00400 -0.00001 -0.00061 0.00051 -0.00010 -0.00410 D108 3.13961 -0.00001 -0.00076 0.00063 -0.00013 3.13948 D109 -0.00291 0.00000 0.00018 -0.00013 0.00005 -0.00286 D110 -3.14055 0.00001 0.00046 -0.00031 0.00015 -3.14040 D111 3.13081 -0.00001 -0.00091 0.00082 -0.00009 3.13071 D112 -0.00683 -0.00000 -0.00063 0.00064 0.00001 -0.00682 D113 0.00043 0.00001 0.00037 -0.00026 0.00010 0.00053 D114 -3.13950 -0.00000 0.00002 -0.00012 -0.00010 -3.13961 D115 3.13998 0.00001 0.00050 -0.00037 0.00013 3.14011 D116 0.00004 -0.00000 0.00016 -0.00023 -0.00008 -0.00004 D117 -0.00075 -0.00000 -0.00043 0.00038 -0.00005 -0.00080 D118 -3.14102 0.00001 -0.00004 0.00026 0.00022 -3.14080 D119 3.13690 -0.00001 -0.00069 0.00055 -0.00014 3.13675 D120 -0.00337 0.00000 -0.00030 0.00043 0.00013 -0.00325 D121 0.00198 -0.00000 0.00016 -0.00019 -0.00003 0.00196 D122 -3.14094 -0.00001 -0.00023 -0.00006 -0.00030 -3.14123 D123 -3.14126 0.00001 0.00051 -0.00033 0.00018 -3.14108 D124 -0.00099 -0.00000 0.00012 -0.00021 -0.00009 -0.00109 Item Value Threshold Converged? Maximum Force 0.001933 0.000002 NO RMS Force 0.000385 0.000001 NO Maximum Displacement 0.184321 0.000006 NO RMS Displacement 0.039856 0.000004 NO Predicted change in Energy=-7.451296D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.748199 -1.727333 2.567361 2 9 0 -3.572661 -1.088180 1.756866 3 9 0 -7.023168 -1.110736 -1.402962 4 8 0 -0.879676 0.263713 -1.273877 5 7 0 -2.105807 2.040903 0.702410 6 7 0 1.544786 -1.022506 0.235823 7 7 0 -1.780912 2.734479 -0.410945 8 7 0 -3.455496 3.765154 0.692625 9 7 0 8.641112 0.988641 -1.649248 10 6 0 -1.561561 -0.222702 -0.145604 11 6 0 -0.889744 -1.574207 0.258949 12 6 0 -1.425941 0.798463 1.008943 13 6 0 -3.042244 -0.466781 -0.470692 14 6 0 -0.804447 -2.532189 -0.932793 15 6 0 0.473967 -1.391932 0.870658 16 6 0 -3.973827 -0.884326 0.481099 17 6 0 -3.526683 -0.278480 -1.767849 18 6 0 2.647175 -0.975026 1.060569 19 6 0 -5.311861 -1.107594 0.200493 20 6 0 -4.861056 -0.489794 -2.101343 21 6 0 -3.106619 2.665837 1.342789 22 6 0 2.400485 -1.324829 2.365738 23 6 0 -5.733004 -0.901653 -1.105140 24 6 0 3.941663 -0.563496 0.497850 25 6 0 -2.620316 3.757321 -0.372702 26 6 0 5.125142 -0.619159 1.250351 27 6 0 4.004338 -0.101187 -0.825668 28 6 0 6.333975 -0.220649 0.704258 29 6 0 5.208129 0.298965 -1.383461 30 6 0 6.382502 0.242512 -0.619492 31 6 0 7.627334 0.653714 -1.187320 32 1 0 -1.532575 -2.018180 1.024852 33 1 0 -0.365249 1.014337 1.160408 34 1 0 -1.848800 0.411107 1.935626 35 1 0 -0.149433 -2.121753 -1.702732 36 1 0 -1.794466 -2.699799 -1.364272 37 1 0 -0.402650 -3.496021 -0.609632 38 1 0 -1.062783 1.221731 -1.332037 39 1 0 -2.822187 0.035498 -2.529631 40 1 0 -5.997243 -1.429631 0.975376 41 1 0 -5.223558 -0.340989 -3.112264 42 1 0 -3.534479 2.296200 2.264224 43 1 0 3.083548 -1.362064 3.202405 44 1 0 -2.620957 4.519306 -1.140072 45 1 0 5.109114 -0.983946 2.271934 46 1 0 3.091185 -0.059641 -1.408457 47 1 0 7.242874 -0.268837 1.294414 48 1 0 5.245469 0.656557 -2.407049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.442438 0.000000 3 F 8.748589 4.678784 0.000000 4 O 4.622700 4.273780 6.296688 0.000000 5 N 5.081634 3.613129 6.208531 2.927032 0.000000 6 N 2.562695 5.339116 8.723717 3.132342 4.788425 7 N 5.930808 4.745788 6.576552 2.767953 1.351356 8 N 7.166108 4.970029 6.394847 4.770961 2.189702 9 N 9.351705 12.848777 15.806256 9.555722 11.051417 10 C 3.867699 2.900512 5.674390 1.405193 2.477749 11 C 2.834621 3.110952 6.371471 2.393242 3.839856 12 C 3.679022 2.954187 6.386805 2.407412 1.449082 13 C 5.018588 2.372656 4.139029 2.419800 2.922596 14 C 3.912746 4.120976 6.396412 2.817635 5.027982 15 C 1.751143 4.153653 7.839353 3.028620 4.297430 16 C 5.230744 1.352802 3.591578 3.737875 3.477851 17 C 6.258422 3.616814 3.612645 2.746749 3.674317 18 C 2.538208 6.259712 9.980127 4.407129 5.640474 19 C 6.535325 2.333987 2.345133 4.868112 4.521475 20 C 7.402165 4.111424 2.355427 4.135681 4.675131 21 C 5.971529 3.805431 6.094342 4.192425 1.342480 22 C 1.712516 6.008761 10.151560 5.150701 5.865278 23 C 7.494999 3.590676 1.340499 4.994132 5.008237 24 C 3.979397 7.637112 11.141817 5.202749 6.587612 25 C 7.076179 5.377816 6.644134 4.005901 2.089659 26 C 4.703211 8.725154 12.444403 6.573357 7.724170 27 C 4.975886 8.065641 11.088659 4.918093 6.652627 28 C 6.078005 10.000102 13.551602 7.495624 8.737537 29 C 6.293319 9.428049 12.312281 6.088893 7.802491 30 C 6.766217 10.321002 13.496559 7.291632 8.776846 31 C 8.190819 11.710778 14.757947 8.516384 10.011464 32 H 2.768729 2.358537 6.071601 3.304160 4.112022 33 H 3.276590 3.881216 7.444105 2.598811 2.071991 34 H 3.422926 2.291618 6.343206 3.355866 2.059881 35 H 4.381211 4.975499 6.954154 2.531327 5.190358 36 H 4.782110 3.937105 5.464974 3.102808 5.180962 37 H 3.813922 4.631089 7.081681 3.847645 5.939674 38 H 5.213631 4.601794 6.400909 0.977092 2.428563 39 H 6.467965 4.494432 4.497942 2.324296 3.870522 40 H 6.937149 2.570197 2.609733 5.840894 5.221340 41 H 8.357152 5.195401 2.598620 4.755486 5.472250 42 H 5.884050 3.422411 6.101346 4.867972 2.132028 43 H 2.447561 6.816870 11.109378 6.195756 6.690259 44 H 8.007295 6.382937 7.151640 4.600004 3.130910 45 H 4.433676 8.697666 12.677272 7.070717 7.979237 46 H 4.906925 7.448759 10.168824 3.986277 5.989723 47 H 6.777050 10.856380 14.543197 8.535546 9.647964 48 H 7.117101 9.906650 12.435875 6.241458 8.101013 6 7 8 9 10 6 N 0.000000 7 N 5.059003 0.000000 8 N 6.937808 2.254859 0.000000 9 N 7.612887 10.639545 12.630175 0.000000 10 C 3.230258 2.977153 4.493619 10.383777 0.000000 11 C 2.496367 4.450586 5.939691 10.052195 1.562552 12 C 3.569154 2.426983 3.608380 10.413823 1.547304 13 C 4.674274 3.441308 4.408328 11.832500 1.535474 14 C 3.027161 5.381785 7.023288 10.105847 2.554725 15 C 1.298516 4.873834 6.485978 8.872390 2.557980 16 C 5.525789 4.324393 4.683062 12.929929 2.578668 17 C 5.503460 3.737223 4.733917 12.234169 2.548822 18 C 1.377578 5.961018 7.736102 6.864866 4.442330 19 C 6.857267 5.253855 5.237552 14.230292 3.868794 20 C 6.839659 4.768718 5.280760 13.590390 3.844856 21 C 6.038611 2.199499 1.323980 12.238238 3.598080 22 C 2.315202 6.455388 7.937238 7.772881 4.818644 23 C 7.401285 5.415017 5.495279 14.508084 4.333892 24 C 2.454458 6.667114 8.572812 5.394811 5.551184 25 C 6.369076 1.323732 1.353702 11.666830 4.124696 26 C 3.743114 7.854958 9.651974 4.832674 6.842358 27 C 2.832841 6.456169 8.538321 4.833806 5.608608 28 C 4.878395 8.707919 10.569792 3.510592 7.941143 29 C 4.217635 7.464865 9.559445 3.511647 6.901676 30 C 5.072999 8.537840 10.531708 2.591993 7.971771 31 C 6.467800 9.666821 11.663806 1.163314 9.289191 32 H 3.329278 4.971012 6.103683 10.940553 2.143490 33 H 2.941398 2.726195 4.163585 9.434477 2.160346 34 H 4.057217 3.302887 3.921244 11.100591 2.194479 35 H 2.799413 5.283316 7.164039 9.324757 2.832869 36 H 4.065000 5.517282 6.984659 11.071906 2.770452 37 H 3.259690 6.384216 7.983758 10.148036 3.503286 38 H 3.780767 1.911159 4.036500 9.711875 1.934629 39 H 5.276132 3.585747 4.969340 11.536498 2.709138 40 H 7.589130 6.085980 5.790182 15.067121 4.731654 41 H 7.581863 5.348593 5.870573 14.004907 4.714370 42 H 6.397434 3.228563 2.152670 12.855737 4.005564 43 H 3.359121 7.314433 8.680234 7.742794 5.838180 44 H 7.068110 2.103071 2.150344 11.813511 4.959629 45 H 4.105079 8.276291 9.919714 5.633984 7.135958 46 H 2.454000 5.704338 7.867823 5.653191 4.823840 47 H 5.844385 9.662136 11.449469 3.493060 8.921539 48 H 4.847584 7.594223 9.745673 3.494987 7.226540 11 12 13 14 15 11 C 0.000000 12 C 2.545498 0.000000 13 C 2.528245 2.530335 0.000000 14 C 1.531422 3.905104 3.080127 0.000000 15 C 1.505696 2.902861 3.875418 2.487361 0.000000 16 C 3.168099 3.098728 1.395742 3.841811 4.493583 17 C 3.569351 3.644653 1.397410 3.631403 4.920030 18 C 3.675787 4.442769 5.913760 4.279245 2.220970 19 C 4.447051 4.403069 2.451998 4.861131 5.831448 20 C 4.745339 4.809729 2.442873 4.689665 6.173258 21 C 4.905836 2.534408 3.620243 6.123541 5.432219 22 C 3.914889 4.581571 6.197167 4.754957 2.439516 23 C 5.076439 5.090239 2.798541 5.194134 6.532277 24 C 4.941771 5.561233 7.051410 5.333671 3.584718 25 C 5.640838 3.477113 4.246253 6.570314 6.134765 26 C 6.170401 6.707057 8.348138 6.601956 4.730198 27 C 5.224771 5.801991 7.064983 5.389403 4.123962 28 C 7.362917 7.832479 9.452755 7.679858 5.978234 29 C 6.587135 7.069935 8.335957 6.661052 5.509308 30 C 7.547032 7.995790 9.452570 7.710341 6.308941 31 C 8.921656 9.316990 10.752161 9.017189 7.719494 32 H 1.094053 2.818705 2.631082 2.150988 2.107647 33 H 2.790750 1.092983 3.467060 4.141525 2.564833 34 H 2.769929 1.089769 2.825838 4.240459 3.127356 35 H 2.167039 4.184532 3.553197 1.091013 2.746562 36 H 2.172631 4.243323 2.709576 1.092889 3.442560 37 H 2.164500 4.702074 4.020330 1.093089 2.717887 38 H 3.221560 2.406497 2.740667 3.783920 3.747626 39 H 3.755218 3.879835 2.130713 3.635132 4.946125 40 H 5.159526 5.085501 3.427858 5.641088 6.472167 41 H 5.627419 5.718793 3.428098 5.392587 7.030644 42 H 5.098608 2.874870 3.918690 6.402135 5.622454 43 H 4.949342 5.460279 7.198507 5.795305 3.499692 44 H 6.487315 4.459933 5.048427 7.284659 6.968811 45 H 6.355063 6.890506 8.615921 6.901996 4.859487 46 H 4.574052 5.194670 6.218048 4.638502 3.717418 47 H 8.301546 8.738934 10.437358 8.651161 6.874519 48 H 7.051574 7.496456 8.584728 6.995929 6.140594 16 17 18 19 20 16 C 0.000000 17 C 2.371656 0.000000 18 C 6.646929 6.826539 0.000000 19 C 1.385253 2.783641 8.006470 0.000000 20 C 2.758956 1.391554 8.161290 2.425561 0.000000 21 C 3.754760 4.303664 6.814813 4.517379 4.989799 22 C 6.661663 7.301555 1.373566 8.013474 8.566334 23 C 2.368789 2.386500 8.655812 1.387245 1.386486 24 C 7.922006 7.809662 1.470275 9.274275 9.178730 25 C 4.909771 4.365275 7.224668 5.589308 5.103636 26 C 9.135277 9.169497 2.510574 10.501038 10.534454 27 C 8.122319 7.591800 2.482615 9.426422 8.965131 28 C 10.331556 10.165984 3.780019 11.690422 11.544373 29 C 9.443785 8.762314 3.762290 10.731147 10.125511 30 C 10.475429 9.989099 4.272900 11.800563 11.364407 31 C 11.821003 11.207948 5.701560 13.132060 12.573899 32 H 2.746088 3.847363 4.308104 3.973882 4.815375 33 H 4.133790 4.498970 3.611402 5.467449 5.754451 34 H 2.882626 4.123899 4.785486 4.160521 5.116876 35 H 4.574531 3.848079 4.095342 5.594770 5.002157 36 H 3.383925 3.004369 5.346295 4.166014 3.851151 37 H 4.556747 4.631804 4.294929 5.519170 5.580321 38 H 4.024564 2.917425 4.930932 5.082231 4.236511 39 H 3.352140 1.084070 6.620016 3.867649 2.148569 40 H 2.153109 3.867053 8.656782 1.083467 3.411805 41 H 3.843085 2.165813 8.931012 3.401447 1.084211 42 H 3.672644 4.784000 7.096657 4.359345 5.346003 43 H 7.578936 8.341027 2.219838 8.919593 9.592045 44 H 5.801525 4.922722 7.923617 6.379661 5.570742 45 H 9.258339 9.560048 2.743836 10.625577 10.898350 46 H 7.359682 6.631232 2.670424 8.619635 7.993952 47 H 11.262978 11.196468 4.655517 12.630184 12.573190 48 H 9.783207 8.844972 4.630073 11.016747 10.175924 21 22 23 24 25 21 C 0.000000 22 C 6.877503 0.000000 23 C 5.061348 8.853232 0.000000 24 C 7.798769 2.538476 9.812396 0.000000 25 C 2.090630 7.650866 5.650782 7.904865 0.000000 26 C 8.863501 3.027509 11.114292 1.403559 9.043230 27 C 7.932487 3.775542 9.774185 1.403339 7.679799 28 C 9.892641 4.410450 12.220871 2.425553 9.857151 29 C 9.064743 4.957425 11.010329 2.426337 8.617796 30 C 9.988317 5.217721 12.179099 2.802820 9.667757 31 C 11.210167 6.622598 13.450820 4.231498 10.738264 32 H 4.951638 4.212799 4.840155 5.688683 6.040923 33 H 3.205594 3.817565 6.133231 4.634439 3.867779 34 H 2.649033 4.610303 5.104570 6.045371 4.137724 35 H 6.398529 4.867198 5.746480 4.899774 6.514426 36 H 6.151421 5.779371 4.337345 6.398005 6.584803 37 H 7.006561 4.628658 5.948861 5.357170 7.588488 38 H 3.662978 5.670338 5.135291 5.619608 3.126572 39 H 4.689906 7.286387 3.373468 7.434656 4.306398 40 H 5.026287 8.512692 2.162667 9.987996 6.334463 41 H 5.776672 9.439411 2.145327 9.853107 5.574784 42 H 1.081082 6.953125 5.139299 8.196989 3.150230 43 H 7.615795 1.080728 9.823366 2.947657 8.457160 44 H 3.136210 8.465193 6.250829 8.460830 1.081424 45 H 9.037838 2.731606 11.356185 2.164970 9.445518 46 H 7.308240 4.040088 8.869459 2.147368 6.947175 47 H 10.757633 5.070659 13.211046 3.408714 10.782938 48 H 9.373146 5.899095 11.164671 3.409821 8.696199 26 27 28 29 30 26 C 0.000000 27 C 2.415440 0.000000 28 C 1.385029 2.789651 0.000000 29 C 2.790484 1.385773 2.428189 0.000000 30 C 2.412414 2.411700 1.403277 1.402137 0.000000 31 C 3.717984 3.718436 2.452622 2.452931 1.428679 32 H 6.806858 6.144648 8.075674 7.523712 8.394227 33 H 5.728943 4.927695 6.827361 6.168109 7.021104 34 H 7.082861 6.492027 8.298988 7.799305 8.620405 35 H 6.228934 4.701674 7.172334 5.887723 7.030599 36 H 7.684159 6.377226 8.746231 7.617696 8.722081 37 H 6.503258 5.567147 7.605031 6.817740 7.746936 38 H 6.953274 5.261391 7.806343 6.338649 7.543133 39 H 8.824788 7.037302 9.713854 8.115978 9.403073 40 H 11.155264 10.248910 12.393308 11.580696 12.593559 41 H 11.234117 9.510000 12.171972 10.593319 11.885075 42 H 9.193274 8.492859 10.303126 9.681309 10.529955 43 H 2.920707 4.320074 4.255448 5.320059 5.297608 44 H 9.597916 8.083460 10.298521 8.897477 9.981194 45 H 1.084878 3.405134 2.130848 3.875252 3.389109 46 H 3.394009 1.084074 3.873651 2.147248 3.398018 47 H 2.146964 3.874399 1.084760 3.410807 2.159804 48 H 3.875371 2.148336 3.410948 1.084895 2.158620 31 32 33 34 35 31 C 0.000000 32 H 9.794726 0.000000 33 H 8.338061 3.252259 0.000000 34 H 9.980419 2.613607 1.779262 0.000000 35 H 8.273268 3.059988 4.251965 4.747723 0.000000 36 H 10.002384 2.498220 4.712905 4.535418 1.776184 37 H 9.057299 2.476345 4.845386 4.882145 1.774148 38 H 8.709863 4.033938 2.596507 3.457247 3.485757 39 H 10.553506 4.302911 4.539940 4.585530 3.532861 40 H 13.951583 4.503564 6.142196 4.638962 6.469017 41 H 13.032278 5.792414 6.610280 6.118483 5.559195 42 H 11.798177 4.915032 3.592437 2.550111 6.834734 43 H 6.631669 5.145952 4.659531 5.392302 5.923653 44 H 10.953196 6.972101 4.760802 5.189744 7.108352 45 H 4.581463 6.836439 5.932729 7.104355 6.689162 46 H 4.597219 5.579967 4.438404 5.983975 3.852338 47 H 2.675428 8.952172 7.716737 9.139585 8.189163 48 H 2.676010 8.054443 6.658446 8.321522 6.109012 36 37 38 39 40 36 H 0.000000 37 H 1.772174 0.000000 38 H 3.989335 4.818177 0.000000 39 H 3.145810 4.691714 2.436572 0.000000 40 H 4.974998 6.171036 6.058281 4.951026 0.000000 41 H 4.514214 6.281604 4.787834 2.499557 4.300295 42 H 6.415110 7.184513 4.494092 5.347820 4.648457 43 H 6.814624 5.589184 6.665525 8.347881 9.350133 44 H 7.269720 8.333529 3.652226 4.698500 7.159908 45 H 7.989091 6.707719 7.479702 9.327371 11.190660 46 H 5.553555 4.965251 4.347781 6.019473 9.495212 47 H 9.728911 8.514350 8.837645 10.771323 13.294733 48 H 7.868494 7.237117 6.424104 8.092455 11.924410 41 42 43 44 45 41 H 0.000000 42 H 6.222088 0.000000 43 H 10.484544 7.619800 0.000000 44 H 5.855386 4.167248 9.273025 0.000000 45 H 11.669066 9.245059 2.260899 10.083728 0.000000 46 H 8.492177 7.933347 4.791285 7.325800 4.297867 47 H 13.222555 11.120759 4.704845 11.231571 2.453540 48 H 10.540064 10.079519 6.341506 8.854756 4.960114 46 47 48 46 H 0.000000 47 H 4.958406 0.000000 48 H 2.480134 4.306601 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2745247 0.0625873 0.0595143 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5444908740 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.001562 -0.001191 0.004342 Rot= 1.000000 -0.000054 -0.000142 -0.000008 Ang= -0.02 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3042 2461. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1639 1443. Error on total polarization charges = 0.00850 SCF Done: E(RAPF) = -1794.20528967 A.U. after 10 cycles NFock= 10 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 -0.000240757 -0.000011374 -0.000028484 2 9 0.000108804 -0.000324922 0.000056269 3 9 0.000144236 0.000015137 0.000065397 4 8 0.000039761 -0.000732221 0.000206389 5 7 -0.000109883 -0.000374784 -0.000131264 6 7 0.000047678 -0.000029099 0.000217267 7 7 -0.000080448 0.000229375 0.000297840 8 7 0.000093416 -0.000058658 -0.000076264 9 7 -0.000263201 -0.000078294 0.000128299 10 6 0.000079393 0.000083972 -0.000136041 11 6 -0.000011559 0.000189696 -0.000297861 12 6 0.000245937 0.000157911 -0.000062497 13 6 0.000042016 0.000171943 -0.000172136 14 6 -0.000019160 0.000109295 0.000027696 15 6 0.000343352 -0.000177116 0.000018468 16 6 -0.000004830 0.000059374 -0.000065896 17 6 0.000145267 -0.000161095 0.000140671 18 6 -0.000129707 0.000141255 -0.000230528 19 6 -0.000022229 0.000019548 -0.000103135 20 6 -0.000059587 -0.000074261 0.000119022 21 6 0.000303891 0.000573933 -0.000387863 22 6 0.000040104 -0.000058541 0.000039401 23 6 -0.000174330 -0.000002166 -0.000117350 24 6 0.000072869 0.000032761 -0.000145099 25 6 -0.000461691 -0.000089085 0.000343625 26 6 -0.000126335 0.000109550 -0.000292802 27 6 -0.000128181 -0.000153922 0.000313101 28 6 -0.000249026 0.000041316 -0.000253225 29 6 0.000166378 -0.000090898 0.000386780 30 6 0.000011985 -0.000006351 0.000048703 31 6 0.000506109 0.000149395 -0.000225840 32 1 -0.000196845 -0.000137345 0.000232698 33 1 0.000000153 0.000012956 -0.000075345 34 1 0.000018144 0.000002106 -0.000037875 35 1 -0.000033852 0.000083967 0.000130943 36 1 -0.000120634 0.000043380 -0.000021784 37 1 0.000012233 -0.000040188 0.000025460 38 1 0.000061004 0.000296653 -0.000060019 39 1 0.000132006 0.000059316 0.000056433 40 1 0.000013629 0.000017751 -0.000046320 41 1 -0.000008139 -0.000001485 0.000069542 42 1 -0.000077332 0.000025192 0.000020268 43 1 -0.000038638 0.000002607 -0.000069618 44 1 -0.000031690 0.000016141 0.000049488 45 1 -0.000031772 -0.000041880 0.000068452 46 1 -0.000150908 -0.000045572 0.000043441 47 1 0.000063703 0.000042094 -0.000099095 48 1 0.000078666 0.000002635 0.000030687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732221 RMS 0.000170454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659689 RMS 0.000154314 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= -5.65D-05 DEPred=-7.45D-05 R= 7.58D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 4.2426D-01 3.3043D-01 Trust test= 7.58D-01 RLast= 1.10D-01 DXMaxT set to 3.30D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00226 0.00353 0.00564 0.00710 0.00731 Eigenvalues --- 0.00971 0.01153 0.01251 0.01442 0.01675 Eigenvalues --- 0.01693 0.01693 0.01702 0.01784 0.01799 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 0.02233 0.02260 Eigenvalues --- 0.02261 0.02272 0.02299 0.02357 0.02484 Eigenvalues --- 0.02518 0.02559 0.02681 0.03775 0.04695 Eigenvalues --- 0.04832 0.05121 0.05507 0.05600 0.05675 Eigenvalues --- 0.05841 0.06411 0.07384 0.09263 0.12766 Eigenvalues --- 0.14447 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16038 0.16145 0.16967 Eigenvalues --- 0.17167 0.18510 0.19021 0.21729 0.22138 Eigenvalues --- 0.22486 0.22973 0.23277 0.23626 0.23868 Eigenvalues --- 0.24157 0.24250 0.24686 0.24839 0.24993 Eigenvalues --- 0.25000 0.25000 0.25000 0.25000 0.25173 Eigenvalues --- 0.25778 0.26582 0.27508 0.29081 0.29301 Eigenvalues --- 0.29401 0.31383 0.32065 0.33160 0.34385 Eigenvalues --- 0.34442 0.34456 0.34494 0.34734 0.34866 Eigenvalues --- 0.35319 0.35385 0.35402 0.35458 0.35488 Eigenvalues --- 0.35508 0.35602 0.35726 0.35827 0.35864 Eigenvalues --- 0.35948 0.39691 0.41065 0.41567 0.42281 Eigenvalues --- 0.42828 0.42890 0.44593 0.45337 0.45626 Eigenvalues --- 0.46481 0.46613 0.47206 0.47452 0.47525 Eigenvalues --- 0.47813 0.47997 0.48159 0.49097 0.51675 Eigenvalues --- 0.52733 0.53169 0.55141 0.56501 0.58853 Eigenvalues --- 0.61278 0.64619 1.25999 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-6.45814075D-05. DidBck=T Rises=F RFO-DIIS coefs: -0.07157 0.20518 0.24159 0.62480 Iteration 1 RMS(Cart)= 0.01570100 RMS(Int)= 0.00007507 Iteration 2 RMS(Cart)= 0.00015606 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30918 -0.00011 0.00306 -0.00352 -0.00046 3.30872 R2 3.23619 0.00014 0.00289 -0.00294 -0.00005 3.23614 R3 2.55642 0.00013 0.00286 -0.00298 -0.00012 2.55631 R4 2.53318 -0.00016 -0.00387 0.00408 0.00021 2.53339 R5 2.65543 -0.00022 -0.00376 0.00365 -0.00012 2.65531 R6 1.84644 0.00028 -0.00033 0.00047 0.00014 1.84658 R7 2.55369 -0.00012 -0.00074 0.00033 -0.00041 2.55329 R8 2.73837 0.00043 -0.00185 0.00228 0.00043 2.73880 R9 2.53692 0.00014 0.00254 -0.00246 0.00007 2.53699 R10 2.45384 -0.00024 -0.00320 0.00326 0.00005 2.45389 R11 2.60324 -0.00035 -0.00149 0.00108 -0.00041 2.60284 R12 2.50149 0.00019 0.00072 -0.00055 0.00017 2.50166 R13 2.50196 -0.00030 -0.00380 0.00354 -0.00025 2.50171 R14 2.55813 -0.00051 -0.00170 0.00135 -0.00035 2.55777 R15 2.19835 -0.00030 -0.00082 0.00076 -0.00006 2.19828 R16 2.95279 -0.00022 0.00145 -0.00259 -0.00114 2.95166 R17 2.92398 0.00026 0.00002 -0.00011 -0.00010 2.92388 R18 2.90162 -0.00027 -0.00065 0.00031 -0.00034 2.90128 R19 2.89397 -0.00026 -0.00052 0.00015 -0.00037 2.89360 R20 2.84535 -0.00006 -0.00088 0.00067 -0.00021 2.84514 R21 2.06746 0.00033 0.00149 -0.00112 0.00037 2.06783 R22 2.06544 -0.00001 0.00025 -0.00020 0.00005 2.06549 R23 2.05936 -0.00004 0.00048 -0.00049 -0.00001 2.05935 R24 2.63757 -0.00002 -0.00120 0.00129 0.00009 2.63766 R25 2.64072 -0.00032 -0.00060 0.00024 -0.00037 2.64036 R26 2.06171 -0.00008 -0.00044 0.00043 -0.00000 2.06171 R27 2.06526 0.00011 0.00030 -0.00022 0.00008 2.06534 R28 2.06564 0.00005 0.00016 -0.00009 0.00007 2.06571 R29 2.61775 0.00005 -0.00052 0.00065 0.00013 2.61788 R30 2.62966 0.00006 -0.00071 0.00084 0.00012 2.62978 R31 2.04860 0.00006 0.00031 -0.00026 0.00005 2.04864 R32 2.59566 0.00008 -0.00030 0.00049 0.00019 2.59585 R33 2.77842 -0.00006 -0.00003 -0.00013 -0.00016 2.77826 R34 2.62151 -0.00007 0.00053 -0.00071 -0.00019 2.62133 R35 2.04746 -0.00005 -0.00018 0.00011 -0.00007 2.04738 R36 2.62008 -0.00011 0.00027 -0.00044 -0.00018 2.61990 R37 2.04886 -0.00006 -0.00006 -0.00005 -0.00011 2.04875 R38 2.04295 0.00004 0.00043 -0.00046 -0.00003 2.04292 R39 2.04228 -0.00008 -0.00028 0.00016 -0.00012 2.04216 R40 2.65234 -0.00021 -0.00176 0.00163 -0.00012 2.65222 R41 2.65193 -0.00045 -0.00109 0.00050 -0.00059 2.65134 R42 2.04360 -0.00002 -0.00015 0.00005 -0.00011 2.04349 R43 2.61732 0.00008 -0.00010 0.00025 0.00016 2.61748 R44 2.05012 0.00008 0.00086 -0.00083 0.00003 2.05015 R45 2.61873 0.00020 0.00005 0.00023 0.00028 2.61901 R46 2.04860 0.00010 0.00055 -0.00040 0.00015 2.04875 R47 2.65181 -0.00031 -0.00111 0.00076 -0.00036 2.65145 R48 2.04990 -0.00000 0.00027 -0.00031 -0.00004 2.04986 R49 2.64965 -0.00020 -0.00094 0.00075 -0.00019 2.64946 R50 2.05016 -0.00003 0.00028 -0.00038 -0.00010 2.05006 R51 2.69981 0.00027 0.00144 -0.00116 0.00028 2.70009 A1 1.56280 -0.00017 -0.00193 0.00168 -0.00025 1.56255 A2 1.87156 0.00019 0.00274 -0.00319 -0.00045 1.87111 A3 2.09617 0.00066 -0.00018 0.00074 0.00057 2.09674 A4 1.91061 -0.00044 -0.00170 0.00146 -0.00025 1.91037 A5 2.27573 -0.00021 0.00187 -0.00218 -0.00031 2.27542 A6 1.95738 0.00007 0.00213 -0.00242 -0.00029 1.95708 A7 1.79294 0.00008 -0.00026 -0.00050 -0.00076 1.79218 A8 1.79167 -0.00016 -0.00014 -0.00133 -0.00147 1.79020 A9 1.87407 -0.00006 0.00061 -0.00154 -0.00093 1.87314 A10 1.90513 -0.00003 0.00029 -0.00048 -0.00018 1.90495 A11 1.93155 0.00006 0.00019 0.00003 0.00022 1.93177 A12 1.91766 0.00023 0.00136 -0.00105 0.00031 1.91797 A13 1.90915 -0.00038 -0.00414 0.00386 -0.00027 1.90887 A14 1.92560 0.00017 0.00167 -0.00086 0.00081 1.92641 A15 1.94285 -0.00029 -0.00368 0.00334 -0.00033 1.94252 A16 1.97130 0.00020 -0.00108 0.00079 -0.00027 1.97103 A17 1.85420 0.00004 0.00054 -0.00029 0.00024 1.85444 A18 1.91924 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2.07359 A74 2.09932 0.00015 0.00497 -0.00486 0.00012 2.09944 A75 2.09103 0.00013 0.00151 -0.00132 0.00019 2.09122 A76 2.09902 0.00006 0.00207 -0.00193 0.00015 2.09917 A77 2.09312 -0.00019 -0.00358 0.00324 -0.00034 2.09279 A78 2.09051 0.00021 0.00290 -0.00258 0.00032 2.09082 A79 2.10000 -0.00002 0.00065 -0.00067 -0.00002 2.09997 A80 2.09268 -0.00019 -0.00354 0.00325 -0.00029 2.09239 A81 2.09244 -0.00029 -0.00305 0.00259 -0.00046 2.09199 A82 2.09446 0.00011 0.00076 -0.00053 0.00023 2.09469 A83 2.09629 0.00017 0.00229 -0.00207 0.00023 2.09651 A84 3.14123 -0.00001 -0.00061 0.00041 -0.00020 3.14103 A85 3.14137 -0.00002 -0.00033 0.00008 -0.00025 3.14112 D1 0.00691 -0.00001 -0.00060 0.00039 -0.00021 0.00670 D2 3.11877 0.00003 0.00473 -0.00332 0.00140 3.12017 D3 -0.00496 0.00002 0.00071 -0.00075 -0.00004 -0.00500 D4 3.13109 0.00000 0.00055 -0.00076 -0.00021 3.13088 D5 -2.78936 -0.00019 0.00957 -0.00970 -0.00013 -2.78949 D6 -0.71129 0.00004 0.01171 -0.01211 -0.00039 -0.71169 D7 1.41119 0.00028 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-0.00004 -0.00000 0.00027 -0.00032 -0.00005 -0.00009 D117 -0.00080 -0.00000 -0.00049 0.00046 -0.00003 -0.00083 D118 -3.14080 -0.00000 -0.00028 0.00036 0.00007 -3.14072 D119 3.13675 -0.00000 -0.00071 0.00067 -0.00004 3.13671 D120 -0.00325 -0.00000 -0.00051 0.00057 0.00006 -0.00319 D121 0.00196 -0.00000 0.00023 -0.00025 -0.00002 0.00193 D122 -3.14123 -0.00000 0.00002 -0.00014 -0.00012 -3.14136 D123 -3.14108 0.00000 0.00044 -0.00036 0.00008 -3.14100 D124 -0.00109 0.00000 0.00024 -0.00026 -0.00002 -0.00111 Item Value Threshold Converged? Maximum Force 0.000660 0.000002 NO RMS Force 0.000154 0.000001 NO Maximum Displacement 0.119227 0.000006 NO RMS Displacement 0.015678 0.000004 NO Predicted change in Energy=-3.075403D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.745520 -1.717912 2.569819 2 9 0 -3.559189 -1.112419 1.748185 3 9 0 -7.020676 -1.101391 -1.399647 4 8 0 -0.873897 0.258784 -1.282083 5 7 0 -2.112553 2.041408 0.697872 6 7 0 1.547137 -1.023144 0.236799 7 7 0 -1.813259 2.733792 -0.423114 8 7 0 -3.480277 3.752342 0.704813 9 7 0 8.646932 0.973486 -1.648413 10 6 0 -1.556294 -0.219547 -0.150743 11 6 0 -0.888152 -1.570731 0.258617 12 6 0 -1.415403 0.806849 0.998451 13 6 0 -3.037808 -0.461134 -0.473035 14 6 0 -0.802871 -2.531729 -0.930443 15 6 0 0.475007 -1.389118 0.871479 16 6 0 -3.965477 -0.891450 0.476962 17 6 0 -3.526407 -0.260252 -1.766531 18 6 0 2.647978 -0.973792 1.063140 19 6 0 -5.304127 -1.113622 0.198080 20 6 0 -4.861660 -0.469583 -2.098023 21 6 0 -3.108768 2.659089 1.352384 22 6 0 2.398547 -1.317977 2.369387 23 6 0 -5.729806 -0.893372 -1.103636 24 6 0 3.943554 -0.565777 0.500583 25 6 0 -2.662814 3.747863 -0.373954 26 6 0 5.126077 -0.617807 1.254723 27 6 0 4.008265 -0.110590 -0.824974 28 6 0 6.335849 -0.222600 0.708096 29 6 0 5.213087 0.286259 -1.383266 30 6 0 6.386541 0.233552 -0.617804 31 6 0 7.632389 0.641270 -1.186288 32 1 0 -1.533081 -2.011483 1.024897 33 1 0 -0.354935 1.033523 1.135180 34 1 0 -1.822081 0.418402 1.931886 35 1 0 -0.146456 -2.124020 -1.700635 36 1 0 -1.792708 -2.698943 -1.362598 37 1 0 -0.402671 -3.495323 -0.604475 38 1 0 -1.054043 1.217169 -1.344561 39 1 0 -2.824736 0.062655 -2.527223 40 1 0 -5.986333 -1.446188 0.971263 41 1 0 -5.227466 -0.310355 -3.106099 42 1 0 -3.517597 2.288785 2.282137 43 1 0 3.079886 -1.352382 3.207495 44 1 0 -2.684049 4.506908 -1.143859 45 1 0 5.108650 -0.977206 2.278209 46 1 0 3.095802 -0.071861 -1.409180 47 1 0 7.244023 -0.267979 1.299549 48 1 0 5.251942 0.638366 -2.408643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.424051 0.000000 3 F 8.743601 4.678766 0.000000 4 O 4.622444 4.274753 6.296570 0.000000 5 N 5.079887 3.625264 6.194065 2.938066 0.000000 6 N 2.562864 5.326051 8.723044 3.132371 4.795560 7 N 5.943288 4.749332 6.540599 2.783144 1.351141 8 N 7.159559 4.976018 6.365681 4.790189 2.190436 9 N 9.352509 12.840455 15.806358 9.554642 11.063997 10 C 3.865863 2.900817 5.674230 1.405132 2.478203 11 C 2.834114 3.092459 6.370084 2.391878 3.839225 12 C 3.676031 2.973468 6.388376 2.407164 1.449311 13 C 5.015180 2.372726 4.139055 2.419784 2.913733 14 C 3.913010 4.097167 6.397431 2.813478 5.027947 15 C 1.750897 4.137621 7.837478 3.028688 4.300478 16 C 5.220784 1.352740 3.591653 3.738334 3.476174 17 C 6.259238 3.616696 3.612760 2.745887 3.656488 18 C 2.538334 6.246393 9.978200 4.407144 5.646902 19 C 6.525990 2.334017 2.345084 4.868400 4.515546 20 C 7.401861 4.111324 2.355475 4.135037 4.656146 21 C 5.957837 3.818875 6.084235 4.206723 1.342520 22 C 1.712489 5.993561 10.147625 5.150563 5.867662 23 C 7.490260 3.590604 1.340612 4.993912 4.994285 24 C 3.979519 7.625385 11.140561 5.202465 6.596421 25 C 7.082177 5.378597 6.599869 4.024747 2.088920 26 C 4.704146 8.713323 12.442795 6.572936 7.731706 27 C 4.975300 8.055506 11.088259 4.917407 6.664426 28 C 6.078959 9.989261 13.550336 7.494863 8.746504 29 C 6.293070 9.418870 12.312222 6.087887 7.815158 30 C 6.766851 10.311503 13.496179 7.290807 8.788285 31 C 8.191645 11.702051 14.757870 8.515420 10.023689 32 H 2.768572 2.331647 6.067980 3.303149 4.107147 33 H 3.292352 3.904880 7.444146 2.590888 2.072750 34 H 3.400496 2.322650 6.358795 3.354717 2.059445 35 H 4.381475 4.956253 6.956384 2.526285 5.193184 36 H 4.782147 3.913372 5.466735 3.098201 5.178684 37 H 3.814928 4.601831 7.082457 3.843765 5.939292 38 H 5.213012 4.611704 6.401521 0.977168 2.443634 39 H 6.472788 4.494366 4.498038 2.322630 3.850182 40 H 6.924381 2.570221 2.609591 5.841361 5.219601 41 H 8.359056 5.195240 2.598715 4.754421 5.450107 42 H 5.857520 3.443112 6.109041 4.879929 2.131957 43 H 2.447347 6.801801 11.104509 6.195528 6.691595 44 H 8.018836 6.380175 7.093997 4.619774 3.130060 45 H 4.435153 8.685082 12.675275 7.070659 7.984690 46 H 4.905685 7.439128 10.168734 3.985473 6.002711 47 H 6.778379 10.845448 14.541729 8.534807 9.656128 48 H 7.116528 9.898510 12.436317 6.240122 8.115094 6 7 8 9 10 6 N 0.000000 7 N 5.083534 0.000000 8 N 6.949762 2.255795 0.000000 9 N 7.612336 10.677811 12.662106 0.000000 10 C 3.229123 2.976984 4.495508 10.381337 0.000000 11 C 2.496188 4.455277 5.937449 10.051250 1.561949 12 C 3.564495 2.427395 3.609135 10.405971 1.547252 13 C 4.673483 3.421925 4.397327 11.831011 1.535292 14 C 3.026684 5.385534 7.023682 10.104494 2.553774 15 C 1.298545 4.889838 6.488964 8.871985 2.557149 16 C 5.519414 4.310981 4.674627 12.925482 2.578688 17 C 5.507829 3.701884 4.712810 12.236268 2.548289 18 C 1.377362 5.988136 7.747274 6.865265 4.440529 19 C 6.851971 5.232078 5.221189 14.226652 3.868760 20 C 6.843281 4.728602 5.252500 13.592890 3.844459 21 C 6.039935 2.199163 1.323847 12.249185 3.599460 22 C 2.315115 6.477207 7.939742 7.774049 4.816468 23 C 7.400507 5.381335 5.469325 14.507672 4.333619 24 C 2.453892 6.699349 8.590759 5.395302 5.549093 25 C 6.392121 1.323820 1.353515 11.714597 4.124871 26 C 3.742897 7.886871 9.667985 4.832891 6.840177 27 C 2.831479 6.491698 8.563922 4.834305 5.606316 28 C 4.877987 8.742302 10.590397 3.510679 7.938736 29 C 4.216437 7.502123 9.588972 3.511962 6.899237 30 C 5.072423 8.574721 10.558660 2.592108 7.969446 31 C 6.467283 9.704708 11.693861 1.163282 9.286832 32 H 3.329512 4.969192 6.092266 10.940260 2.143292 33 H 2.941911 2.728719 4.164728 9.422611 2.160335 34 H 4.037698 3.302595 3.920520 11.078217 2.194303 35 H 2.798898 5.292318 7.171623 9.323140 2.831400 36 H 4.064596 5.513408 6.981486 11.070434 2.769817 37 H 3.259012 6.389407 7.982138 10.146693 3.502488 38 H 3.779661 1.930187 4.063699 9.708791 1.934325 39 H 5.285078 3.547581 4.948694 11.541278 2.708549 40 H 7.581000 6.068860 5.777199 15.061539 4.731680 41 H 7.588035 5.303022 5.837912 14.009712 4.713797 42 H 6.387786 3.228185 2.152056 12.851265 4.007162 43 H 3.358981 7.336281 8.680862 7.744773 5.835687 44 H 7.098636 2.102781 2.149637 11.879848 4.959586 45 H 4.105344 8.305509 9.930452 5.634093 7.134096 46 H 2.452051 5.739591 7.895462 5.653762 4.821563 47 H 5.844162 9.696007 11.468535 3.492832 8.919152 48 H 4.846088 7.632182 9.779678 3.495170 7.224002 11 12 13 14 15 11 C 0.000000 12 C 2.545238 0.000000 13 C 2.527359 2.530861 0.000000 14 C 1.531226 3.904092 3.080833 0.000000 15 C 1.505584 2.900352 3.874112 2.487057 0.000000 16 C 3.158960 3.107902 1.395792 3.830585 4.485668 17 C 3.574768 3.638705 1.397216 3.643665 4.923895 18 C 3.675297 4.436883 5.911922 4.279006 2.220593 19 C 4.439983 4.410327 2.452007 4.852412 5.824753 20 C 4.749215 4.805634 2.442763 4.699942 6.176042 21 C 4.900901 2.534471 3.615658 6.121523 5.427954 22 C 3.914285 4.576086 6.194151 4.755118 2.439016 23 C 5.075053 5.091522 2.798453 5.195085 6.530432 24 C 4.941039 5.554313 7.049703 5.333044 3.584170 25 C 5.642429 3.476937 4.226831 6.572849 6.146999 26 C 6.170189 6.699722 8.346180 6.602308 4.730143 27 C 5.223129 5.795063 7.063561 5.387028 4.122682 28 C 7.362450 7.824703 9.450789 7.679727 5.978037 29 C 6.585538 7.062611 8.334530 6.658668 5.508191 30 C 7.546172 7.988196 9.451027 7.709226 6.308508 31 C 8.920780 9.309299 10.750681 9.015930 7.719133 32 H 1.094249 2.820912 2.628990 2.151097 2.107911 33 H 2.799075 1.093009 3.466723 4.144691 2.574399 34 H 2.762011 1.089761 2.834647 4.234972 3.109373 35 H 2.166774 4.181541 3.554168 1.091010 2.746282 36 H 2.172423 4.243524 2.710975 1.092930 3.442277 37 H 2.164411 4.701455 4.020886 1.093128 2.717510 38 H 3.220261 2.405961 2.740727 3.780055 3.747206 39 H 3.765529 3.869163 2.130596 3.656292 4.954505 40 H 5.149255 5.096108 3.427845 5.627003 6.462362 41 H 5.633782 5.712031 3.427879 5.407867 7.035840 42 H 5.089644 2.874579 3.922145 6.397480 5.608726 43 H 4.948625 5.454336 7.194916 5.795619 3.499103 44 H 6.490753 4.459753 5.025594 7.288813 6.986011 45 H 6.355522 6.883596 8.613969 6.903483 4.859960 46 H 4.571657 5.188429 6.216839 4.634630 3.715527 47 H 8.301384 8.731069 10.435297 8.651585 6.874575 48 H 7.049478 7.489337 8.583440 6.992520 6.139137 16 17 18 19 20 16 C 0.000000 17 C 2.371593 0.000000 18 C 6.639893 6.829290 0.000000 19 C 1.385323 2.783563 8.000241 0.000000 20 C 2.758924 1.391620 8.163445 2.425418 0.000000 21 C 3.755881 4.292389 6.813340 4.515016 4.976598 22 C 6.653120 7.302717 1.373667 8.005469 8.566687 23 C 2.368786 2.386470 8.653823 1.387147 1.386392 24 C 7.915769 7.812392 1.470192 9.268833 9.181166 25 C 4.893282 4.330133 7.250088 5.562176 5.059070 26 C 9.128864 9.171766 2.510857 10.495308 10.536497 27 C 8.116979 7.594749 2.482031 9.421962 8.968004 28 C 10.325604 10.168052 3.780309 11.685165 11.546406 29 C 9.438935 8.764949 3.761970 10.727167 10.128312 30 C 10.470360 9.991495 4.273185 11.796282 11.366947 31 C 11.816351 11.210181 5.701992 13.128198 12.576427 32 H 2.733361 3.851263 4.308075 3.963656 4.817627 33 H 4.144248 4.489100 3.612753 5.475664 5.746608 34 H 2.902872 4.128388 4.761759 4.180649 5.125205 35 H 4.565751 3.860316 4.095160 5.588166 5.012806 36 H 3.372231 3.019286 5.346031 4.156804 3.863853 37 H 4.543484 4.644758 4.294825 5.508254 5.591812 38 H 4.029971 2.910913 4.929735 5.086801 4.232113 39 H 3.352123 1.084096 6.626879 3.867594 2.148615 40 H 2.153120 3.866936 8.647712 1.083428 3.411622 41 H 3.842995 2.165769 8.935621 3.401281 1.084151 42 H 3.684175 4.784284 7.081290 4.371654 5.347981 43 H 7.570034 8.341271 2.219940 8.910963 9.591455 44 H 5.780259 4.880892 7.958607 6.344760 5.515241 45 H 9.251575 9.562330 2.744324 10.619392 10.900283 46 H 7.354653 6.634519 2.669531 8.615531 7.997118 47 H 11.256921 11.198351 4.655931 12.624754 12.575043 48 H 9.778950 8.847555 4.629575 11.013404 10.178849 21 22 23 24 25 21 C 0.000000 22 C 6.868905 0.000000 23 C 5.051916 8.849424 0.000000 24 C 7.801319 2.538756 9.810950 0.000000 25 C 2.089150 7.668509 5.610698 7.938288 0.000000 26 C 8.863422 3.028553 11.112515 1.403493 9.076260 27 C 7.941295 3.775304 9.773456 1.403028 7.719740 28 C 9.895454 4.411585 12.219343 2.425676 9.895016 29 C 9.075647 4.957582 11.009843 2.426225 8.662057 30 C 9.996287 5.218683 12.178336 2.803195 9.710854 31 C 11.220023 6.623789 13.450287 4.232021 10.784342 32 H 4.940068 4.212636 4.836665 5.688453 6.033502 33 H 3.205189 3.825503 6.133063 4.630063 3.869294 34 H 2.648030 4.584770 5.119127 6.021610 4.136307 35 H 6.401121 4.867425 5.748453 4.899149 6.524657 36 H 6.149118 5.779395 4.339112 6.397386 6.579955 37 H 7.002074 4.629419 5.949595 5.356591 7.591122 38 H 3.684364 5.669281 5.135678 5.617778 3.151926 39 H 4.676910 7.291476 3.373429 7.441256 4.271246 40 H 5.027816 8.501611 2.162549 9.979946 6.311383 41 H 5.760603 9.442051 2.145253 9.858043 5.523693 42 H 1.081067 6.929437 5.146207 8.184817 3.148711 43 H 7.604786 1.080663 9.818718 2.948227 8.474543 44 H 3.134654 8.491464 6.200103 8.506554 1.081367 45 H 9.033590 2.732965 11.354120 2.164873 9.473959 46 H 7.319905 4.039374 8.869025 2.147052 6.987392 47 H 10.758754 5.072049 13.209340 3.408830 10.820029 48 H 9.387764 5.899044 11.164590 3.409610 8.743700 26 27 28 29 30 26 C 0.000000 27 C 2.414935 0.000000 28 C 1.385112 2.789354 0.000000 29 C 2.789962 1.385920 2.427617 0.000000 30 C 2.412455 2.411960 1.403088 1.402036 0.000000 31 C 3.718254 3.718886 2.452750 2.453132 1.428826 32 H 6.807314 6.143446 8.075922 7.522609 8.393990 33 H 5.725615 4.918202 6.821058 6.156610 7.011448 34 H 7.057562 6.470939 8.274078 7.778257 8.597475 35 H 6.229158 4.699190 7.172005 5.885139 7.029276 36 H 7.684470 6.374944 8.746055 7.615315 8.720916 37 H 6.504135 5.564297 7.605341 6.814956 7.745844 38 H 6.951064 5.259266 7.803642 6.336009 7.540422 39 H 8.830717 7.043974 9.719309 8.121899 9.408651 40 H 11.146848 10.242182 12.385579 11.574635 12.587084 41 H 11.238645 9.515365 12.176454 10.598550 11.890022 42 H 9.176980 8.488212 10.289560 9.678333 10.522623 43 H 2.922297 4.320272 4.257311 5.320787 5.299252 44 H 9.644375 8.136956 10.351645 8.957453 10.040613 45 H 1.084894 3.404647 2.130892 3.874745 3.389076 46 H 3.393590 1.084152 3.873433 2.147514 3.398311 47 H 2.147111 3.874081 1.084738 3.410187 2.159411 48 H 3.874799 2.148412 3.410305 1.084845 2.158308 31 32 33 34 35 31 C 0.000000 32 H 9.794502 0.000000 33 H 8.327090 3.266841 0.000000 34 H 9.957896 2.609691 1.779222 0.000000 35 H 8.271748 3.060052 4.249163 4.739920 0.000000 36 H 10.001028 2.498028 4.715654 4.535673 1.776218 37 H 9.056054 2.476785 4.851713 4.874946 1.774171 38 H 8.706941 4.033361 2.582943 3.458759 3.480524 39 H 10.558616 4.311378 4.522798 4.584269 3.554994 40 H 13.945684 4.489308 6.155362 4.662669 6.457759 41 H 13.037145 5.797193 6.598183 6.124461 5.575068 42 H 11.792645 4.900128 3.590770 2.548682 6.833733 43 H 6.633646 5.145640 4.667443 5.365831 5.924057 44 H 11.016981 6.965461 4.762689 5.188360 7.121699 45 H 4.581644 6.837624 5.932984 7.078326 6.690480 46 H 4.597701 5.577941 4.427553 5.965623 3.848186 47 H 2.675248 8.952809 7.711360 9.114012 8.189333 48 H 2.675947 8.052790 6.644689 8.302432 6.105305 36 37 38 39 40 36 H 0.000000 37 H 1.772336 0.000000 38 H 3.985208 4.814519 0.000000 39 H 3.169835 4.714081 2.422177 0.000000 40 H 4.960120 6.152981 6.064981 4.950930 0.000000 41 H 4.532407 6.299269 4.780565 2.499469 4.300102 42 H 6.413795 7.175736 4.513358 5.344684 4.665090 43 H 6.814775 5.590306 6.664321 8.351879 9.338408 44 H 7.264064 8.338544 3.676899 4.656702 7.128687 45 H 7.990532 6.710101 7.477869 9.333387 11.181534 46 H 5.549889 4.960540 4.345916 6.026681 9.488965 47 H 9.729292 8.515456 8.834867 10.776521 13.286770 48 H 7.865045 7.233053 6.421271 8.098039 11.919226 41 42 43 44 45 41 H 0.000000 42 H 6.221917 0.000000 43 H 10.486152 7.592178 0.000000 44 H 5.790111 4.165612 9.299920 0.000000 45 H 11.673507 9.223820 2.262789 10.124832 0.000000 46 H 8.497836 7.933191 4.791000 7.378496 4.297447 47 H 13.226850 11.104728 4.707039 11.284343 2.453690 48 H 10.545355 10.081275 6.342075 8.918814 4.959556 46 47 48 46 H 0.000000 47 H 4.958166 0.000000 48 H 2.480380 4.305873 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2752005 0.0625409 0.0594991 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3092.0253564992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000840 -0.001419 -0.000053 Rot= 1.000000 -0.000015 0.000081 0.000006 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42120027. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 974. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1626 969. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 974. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 3315 2888. Error on total polarization charges = 0.00850 SCF Done: E(RAPF) = -1794.20529974 A.U. after 10 cycles NFock= 10 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 -0.000146445 -0.000005171 -0.000048040 2 9 0.000159854 0.000136091 0.000128734 3 9 0.000213900 0.000046171 0.000073812 4 8 0.000020619 0.000463472 0.000069345 5 7 -0.000053429 -0.000293338 -0.000012858 6 7 -0.000092525 -0.000121033 0.000249067 7 7 -0.000010007 0.000079313 0.000269822 8 7 0.000350179 -0.000430245 -0.000163827 9 7 -0.000212847 -0.000068579 0.000094573 10 6 0.000106396 -0.000064615 0.000041696 11 6 0.000082249 -0.000092562 -0.000123069 12 6 -0.000293561 0.000186644 -0.000076056 13 6 0.000042293 -0.000082606 -0.000146558 14 6 -0.000019638 0.000022906 -0.000059755 15 6 0.000192986 -0.000080234 -0.000055744 16 6 -0.000025199 -0.000024420 -0.000080651 17 6 0.000021686 0.000003462 0.000050704 18 6 -0.000046805 0.000155026 -0.000039321 19 6 0.000090552 0.000035381 -0.000025343 20 6 0.000027147 -0.000044341 0.000100423 21 6 0.000096221 0.000250584 0.000159172 22 6 0.000114867 -0.000033273 -0.000000712 23 6 -0.000301422 -0.000035751 -0.000167108 24 6 0.000129898 -0.000012023 -0.000018241 25 6 -0.000131527 0.000321422 -0.000295478 26 6 -0.000035375 0.000089759 -0.000201827 27 6 -0.000041303 -0.000023469 0.000012339 28 6 -0.000239560 -0.000018205 -0.000085178 29 6 0.000045017 -0.000089005 0.000305420 30 6 0.000020189 0.000015894 -0.000049444 31 6 0.000353810 0.000116480 -0.000138010 32 1 0.000051635 -0.000061628 0.000052384 33 1 0.000012056 -0.000087941 -0.000021417 34 1 -0.000158134 -0.000110338 0.000111771 35 1 -0.000039730 0.000057858 0.000118236 36 1 -0.000103193 0.000037608 -0.000028324 37 1 -0.000014780 -0.000025698 0.000018913 38 1 -0.000167403 -0.000170050 -0.000099899 39 1 0.000071942 -0.000013489 0.000043333 40 1 0.000002231 0.000000743 -0.000026936 41 1 -0.000024466 -0.000005167 0.000032244 42 1 -0.000058118 -0.000039668 0.000047081 43 1 0.000023293 -0.000009309 -0.000050599 44 1 -0.000009600 0.000053410 -0.000017945 45 1 -0.000029444 -0.000033818 0.000068883 46 1 -0.000082447 -0.000035017 0.000048166 47 1 0.000056144 0.000025034 -0.000052344 48 1 0.000051795 0.000013733 -0.000011434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463472 RMS 0.000128499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000376881 RMS 0.000099583 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= -1.01D-05 DEPred=-3.08D-05 R= 3.27D-01 Trust test= 3.27D-01 RLast= 6.97D-02 DXMaxT set to 3.30D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00321 0.00369 0.00684 0.00710 0.00890 Eigenvalues --- 0.00945 0.01152 0.01246 0.01482 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 0.02399 0.02491 Eigenvalues --- 0.02540 0.02559 0.02899 0.03805 0.04787 Eigenvalues --- 0.04839 0.05099 0.05509 0.05604 0.05674 Eigenvalues --- 0.05838 0.06622 0.07421 0.09340 0.12810 Eigenvalues --- 0.14696 0.15986 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16104 0.16920 Eigenvalues --- 0.17214 0.18675 0.18987 0.21963 0.22339 Eigenvalues --- 0.22601 0.22955 0.23198 0.23607 0.23766 Eigenvalues --- 0.24026 0.24240 0.24777 0.24860 0.24953 Eigenvalues --- 0.24994 0.25000 0.25000 0.25000 0.25132 Eigenvalues --- 0.26154 0.27128 0.27612 0.29140 0.29381 Eigenvalues --- 0.29653 0.31404 0.32108 0.33274 0.34331 Eigenvalues --- 0.34439 0.34444 0.34531 0.34791 0.35002 Eigenvalues --- 0.35340 0.35380 0.35402 0.35447 0.35488 Eigenvalues --- 0.35500 0.35599 0.35718 0.35835 0.35909 Eigenvalues --- 0.35941 0.39638 0.41031 0.41561 0.42284 Eigenvalues --- 0.42832 0.42966 0.44504 0.45229 0.45406 Eigenvalues --- 0.46339 0.46607 0.47135 0.47425 0.47512 Eigenvalues --- 0.47908 0.47996 0.48090 0.48839 0.51889 Eigenvalues --- 0.52748 0.53143 0.54951 0.56437 0.58701 Eigenvalues --- 0.61143 0.64729 1.26067 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.47852258D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.40488 0.40520 0.16229 0.05489 -0.02726 Iteration 1 RMS(Cart)= 0.01381026 RMS(Int)= 0.00003811 Iteration 2 RMS(Cart)= 0.00007797 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30872 -0.00004 0.00034 -0.00048 -0.00014 3.30858 R2 3.23614 0.00019 0.00003 0.00039 0.00042 3.23656 R3 2.55631 0.00015 0.00006 0.00016 0.00023 2.55653 R4 2.53339 -0.00023 -0.00014 -0.00015 -0.00029 2.53310 R5 2.65531 0.00005 0.00024 -0.00043 -0.00019 2.65512 R6 1.84658 -0.00013 -0.00005 0.00003 -0.00002 1.84656 R7 2.55329 0.00013 0.00053 -0.00061 -0.00008 2.55320 R8 2.73880 -0.00013 -0.00021 0.00027 0.00005 2.73885 R9 2.53699 -0.00007 -0.00017 0.00027 0.00010 2.53709 R10 2.45389 -0.00023 0.00000 -0.00032 -0.00032 2.45358 R11 2.60284 -0.00013 0.00043 -0.00084 -0.00040 2.60243 R12 2.50166 -0.00001 -0.00018 0.00030 0.00012 2.50178 R13 2.50171 -0.00005 0.00041 -0.00075 -0.00035 2.50136 R14 2.55777 -0.00012 0.00032 -0.00072 -0.00040 2.55737 R15 2.19828 -0.00024 0.00006 -0.00023 -0.00017 2.19812 R16 2.95166 0.00017 0.00121 -0.00134 -0.00013 2.95152 R17 2.92388 -0.00008 0.00034 -0.00043 -0.00008 2.92380 R18 2.90128 -0.00027 0.00024 -0.00088 -0.00064 2.90064 R19 2.89360 -0.00011 0.00029 -0.00069 -0.00040 2.89319 R20 2.84514 0.00006 0.00028 -0.00033 -0.00005 2.84509 R21 2.06783 0.00003 -0.00031 0.00061 0.00030 2.06813 R22 2.06549 -0.00001 -0.00008 0.00010 0.00002 2.06550 R23 2.05935 0.00019 -0.00004 0.00032 0.00028 2.05963 R24 2.63766 -0.00019 -0.00007 -0.00013 -0.00021 2.63746 R25 2.64036 -0.00017 0.00033 -0.00073 -0.00039 2.63996 R26 2.06171 -0.00009 -0.00003 -0.00012 -0.00015 2.06156 R27 2.06534 0.00010 -0.00004 0.00024 0.00020 2.06554 R28 2.06571 0.00002 -0.00007 0.00015 0.00008 2.06579 R29 2.61788 -0.00004 -0.00012 0.00012 -0.00000 2.61788 R30 2.62978 0.00003 -0.00010 0.00015 0.00006 2.62984 R31 2.04864 0.00001 -0.00003 0.00009 0.00006 2.04870 R32 2.59585 -0.00002 -0.00019 0.00025 0.00006 2.59591 R33 2.77826 0.00001 0.00016 -0.00022 -0.00006 2.77820 R34 2.62133 0.00004 0.00018 -0.00020 -0.00002 2.62131 R35 2.04738 -0.00002 0.00007 -0.00014 -0.00007 2.04731 R36 2.61990 -0.00003 0.00016 -0.00026 -0.00009 2.61981 R37 2.04875 -0.00002 0.00011 -0.00020 -0.00009 2.04866 R38 2.04292 0.00007 0.00004 0.00007 0.00011 2.04303 R39 2.04216 -0.00002 0.00012 -0.00023 -0.00011 2.04205 R40 2.65222 -0.00015 0.00014 -0.00046 -0.00032 2.65190 R41 2.65134 -0.00015 0.00058 -0.00109 -0.00051 2.65083 R42 2.04349 0.00005 0.00014 -0.00012 0.00002 2.04350 R43 2.61748 -0.00002 -0.00016 0.00021 0.00005 2.61753 R44 2.05015 0.00008 -0.00003 0.00020 0.00017 2.05032 R45 2.61901 0.00005 -0.00026 0.00046 0.00019 2.61920 R46 2.04875 0.00004 -0.00015 0.00031 0.00016 2.04891 R47 2.65145 -0.00012 0.00036 -0.00072 -0.00036 2.65109 R48 2.04986 0.00002 0.00004 -0.00002 0.00002 2.04988 R49 2.64946 -0.00012 0.00019 -0.00046 -0.00027 2.64919 R50 2.05006 0.00002 0.00009 -0.00010 -0.00001 2.05005 R51 2.70009 0.00015 -0.00028 0.00067 0.00039 2.70048 A1 1.56255 -0.00003 0.00030 -0.00052 -0.00022 1.56233 A2 1.87111 -0.00004 0.00069 -0.00068 0.00001 1.87112 A3 2.09674 -0.00020 -0.00014 0.00027 0.00013 2.09687 A4 1.91037 -0.00008 0.00003 -0.00048 -0.00045 1.90992 A5 2.27542 0.00028 0.00012 0.00025 0.00038 2.27580 A6 1.95708 0.00017 0.00029 -0.00004 0.00024 1.95733 A7 1.79218 0.00023 0.00113 -0.00089 0.00024 1.79242 A8 1.79020 0.00038 0.00170 -0.00166 0.00005 1.79024 A9 1.87314 0.00006 0.00095 -0.00096 -0.00001 1.87313 A10 1.90495 -0.00008 0.00048 -0.00040 0.00009 1.90503 A11 1.93177 0.00003 -0.00040 0.00031 -0.00008 1.93168 A12 1.91797 0.00022 -0.00005 0.00120 0.00114 1.91912 A13 1.90887 -0.00016 -0.00033 -0.00069 -0.00103 1.90785 A14 1.92641 -0.00007 -0.00061 0.00051 -0.00009 1.92632 A15 1.94252 -0.00028 0.00018 -0.00149 -0.00131 1.94121 A16 1.97103 0.00015 0.00072 -0.00038 0.00034 1.97136 A17 1.85444 0.00009 -0.00034 0.00093 0.00060 1.85504 A18 1.91918 0.00009 0.00018 -0.00013 0.00005 1.91923 A19 1.90057 0.00002 -0.00050 0.00053 0.00003 1.90060 A20 1.87251 -0.00007 -0.00033 0.00070 0.00037 1.87288 A21 1.94683 -0.00005 0.00010 0.00030 0.00040 1.94722 A22 1.89230 -0.00005 -0.00059 0.00060 0.00001 1.89230 A23 1.87734 0.00015 0.00036 -0.00011 0.00025 1.87760 A24 1.89529 -0.00004 0.00012 -0.00080 -0.00068 1.89461 A25 1.94523 -0.00003 -0.00001 -0.00020 -0.00021 1.94502 A26 1.90588 0.00003 0.00000 0.00025 0.00026 1.90613 A27 2.14954 -0.00031 -0.00015 -0.00021 -0.00036 2.14918 A28 2.10501 0.00018 0.00020 -0.00010 0.00010 2.10511 A29 2.02863 0.00013 -0.00004 0.00030 0.00026 2.02888 A30 1.92535 -0.00015 0.00015 -0.00103 -0.00088 1.92447 A31 1.93118 -0.00004 0.00002 -0.00022 -0.00020 1.93098 A32 1.91990 0.00003 -0.00008 0.00035 0.00026 1.92017 A33 1.89963 0.00007 -0.00001 0.00018 0.00017 1.89981 A34 1.89616 0.00007 0.00006 0.00028 0.00034 1.89650 A35 1.89085 0.00003 -0.00015 0.00048 0.00033 1.89118 A36 1.98172 -0.00003 -0.00046 0.00058 0.00012 1.98183 A37 2.10839 0.00016 0.00026 0.00006 0.00031 2.10871 A38 2.19269 -0.00012 0.00016 -0.00055 -0.00038 2.19231 A39 2.08328 -0.00018 -0.00011 -0.00017 -0.00028 2.08301 A40 2.04116 0.00021 -0.00000 0.00042 0.00042 2.04158 A41 2.15874 -0.00003 0.00011 -0.00026 -0.00014 2.15860 A42 2.13463 -0.00007 -0.00000 -0.00018 -0.00018 2.13444 A43 2.05565 -0.00005 -0.00004 -0.00035 -0.00039 2.05526 A44 2.09288 0.00012 0.00004 0.00053 0.00057 2.09345 A45 2.00027 -0.00006 -0.00002 -0.00015 -0.00016 2.00011 A46 2.07681 -0.00009 0.00050 -0.00102 -0.00052 2.07629 A47 2.20609 0.00015 -0.00048 0.00117 0.00069 2.20678 A48 2.04877 0.00001 -0.00004 0.00014 0.00010 2.04887 A49 2.11066 0.00001 0.00002 0.00004 0.00005 2.11072 A50 2.12375 -0.00002 0.00002 -0.00017 -0.00015 2.12360 A51 2.06685 0.00003 -0.00003 0.00020 0.00017 2.06702 A52 2.12133 0.00002 0.00007 0.00001 0.00008 2.12142 A53 2.09501 -0.00005 -0.00004 -0.00022 -0.00025 2.09475 A54 1.92806 -0.00016 -0.00107 0.00138 0.00030 1.92836 A55 2.14398 0.00009 0.00015 -0.00008 0.00007 2.14405 A56 2.21110 0.00007 0.00092 -0.00128 -0.00036 2.21074 A57 1.92313 -0.00005 -0.00011 0.00014 0.00003 1.92316 A58 2.10643 0.00007 0.00021 -0.00008 0.00013 2.10656 A59 2.25361 -0.00002 -0.00010 -0.00006 -0.00016 2.25345 A60 2.06923 0.00000 0.00006 -0.00006 -0.00000 2.06923 A61 2.08520 0.00006 -0.00007 0.00027 0.00020 2.08540 A62 2.12875 -0.00006 0.00001 -0.00021 -0.00020 2.12855 A63 2.12538 0.00013 -0.00063 0.00130 0.00067 2.12606 A64 2.08541 -0.00010 0.00040 -0.00090 -0.00050 2.08490 A65 2.07239 -0.00003 0.00024 -0.00040 -0.00017 2.07223 A66 2.00393 -0.00037 -0.00179 0.00165 -0.00014 2.00379 A67 2.12217 0.00020 0.00074 -0.00050 0.00024 2.12240 A68 2.15708 0.00016 0.00105 -0.00116 -0.00011 2.15697 A69 2.10978 0.00002 -0.00015 0.00027 0.00012 2.10990 A70 2.10095 -0.00004 0.00010 -0.00032 -0.00022 2.10073 A71 2.07243 0.00002 0.00005 0.00005 0.00010 2.07253 A72 2.11015 -0.00005 -0.00002 -0.00014 -0.00016 2.10999 A73 2.07359 -0.00007 0.00021 -0.00071 -0.00050 2.07310 A74 2.09944 0.00012 -0.00019 0.00085 0.00066 2.10010 A75 2.09122 0.00009 -0.00019 0.00054 0.00035 2.09157 A76 2.09917 0.00004 -0.00018 0.00051 0.00033 2.09950 A77 2.09279 -0.00012 0.00037 -0.00105 -0.00068 2.09210 A78 2.09082 0.00013 -0.00034 0.00092 0.00058 2.09141 A79 2.09997 -0.00001 0.00001 0.00004 0.00005 2.10002 A80 2.09239 -0.00012 0.00033 -0.00096 -0.00063 2.09176 A81 2.09199 -0.00017 0.00047 -0.00119 -0.00072 2.09127 A82 2.09469 0.00006 -0.00023 0.00050 0.00027 2.09496 A83 2.09651 0.00011 -0.00025 0.00069 0.00045 2.09696 A84 3.14103 0.00000 0.00010 -0.00022 -0.00012 3.14091 A85 3.14112 0.00000 0.00010 -0.00020 -0.00010 3.14102 D1 0.00670 -0.00000 0.00007 -0.00043 -0.00036 0.00634 D2 3.12017 0.00002 -0.00150 0.00288 0.00138 3.12156 D3 -0.00500 0.00002 0.00032 0.00029 0.00061 -0.00439 D4 3.13088 0.00001 0.00032 -0.00002 0.00030 3.13118 D5 -2.78949 -0.00026 -0.00064 -0.00278 -0.00342 -2.79291 D6 -0.71169 -0.00000 0.00011 -0.00212 -0.00201 -0.71370 D7 1.41183 -0.00013 -0.00059 -0.00154 -0.00213 1.40970 D8 3.10808 -0.00002 -0.00029 -0.00029 -0.00058 3.10750 D9 0.00162 -0.00008 -0.00071 -0.00163 -0.00234 -0.00072 D10 -0.99136 0.00001 -0.00286 0.00307 0.00021 -0.99115 D11 1.09473 -0.00010 -0.00303 0.00264 -0.00039 1.09435 D12 -3.12953 -0.00001 -0.00315 0.00321 0.00006 -3.12947 D13 2.10675 0.00008 -0.00234 0.00471 0.00237 2.10912 D14 -2.09035 -0.00004 -0.00251 0.00429 0.00178 -2.08857 D15 -0.03142 0.00005 -0.00263 0.00485 0.00222 -0.02920 D16 -0.00695 0.00009 0.00075 0.00167 0.00242 -0.00453 D17 -3.13912 0.00001 0.00063 -0.00021 0.00042 -3.13869 D18 -3.10866 0.00004 0.00027 0.00015 0.00042 -3.10823 D19 0.04236 -0.00004 0.00016 -0.00173 -0.00157 0.04079 D20 -0.00637 -0.00002 -0.00045 0.00044 -0.00001 -0.00638 D21 -3.11825 -0.00004 0.00121 -0.00307 -0.00187 -3.12011 D22 0.00242 0.00003 0.00072 -0.00021 0.00051 0.00293 D23 -3.13348 0.00001 0.00009 -0.00010 -0.00001 -3.13349 D24 0.00423 0.00004 0.00046 0.00112 0.00159 0.00582 D25 3.14141 0.00002 0.00038 -0.00002 0.00036 -3.14141 D26 0.00883 -0.00006 -0.00042 -0.00091 -0.00133 0.00750 D27 3.14054 0.00003 -0.00031 0.00106 0.00076 3.14130 D28 -0.00824 0.00001 -0.00004 -0.00016 -0.00021 -0.00845 D29 3.13787 0.00003 0.00005 0.00100 0.00105 3.13891 D30 -0.90873 -0.00006 -0.00846 -0.00113 -0.00959 -0.91832 D31 1.25980 -0.00004 -0.00753 -0.00275 -0.01028 1.24952 D32 -2.97526 0.00002 -0.00775 -0.00153 -0.00928 -2.98453 D33 -2.97813 -0.00012 -0.00956 -0.00076 -0.01032 -2.98846 D34 -0.80960 -0.00010 -0.00863 -0.00238 -0.01102 -0.82062 D35 1.23852 -0.00005 -0.00885 -0.00116 -0.01001 1.22851 D36 1.18777 -0.00007 -0.00857 -0.00171 -0.01027 1.17749 D37 -2.92689 -0.00005 -0.00764 -0.00333 -0.01097 -2.93785 D38 -0.87876 0.00000 -0.00786 -0.00211 -0.00996 -0.88872 D39 1.16880 -0.00028 -0.00961 0.00033 -0.00928 1.15952 D40 -0.91552 -0.00015 -0.00902 -0.00007 -0.00909 -0.92461 D41 -3.01566 -0.00014 -0.00909 0.00026 -0.00883 -3.02450 D42 -3.06469 -0.00012 -0.00820 -0.00037 -0.00857 -3.07326 D43 1.13418 0.00001 -0.00761 -0.00077 -0.00839 1.12580 D44 -0.96596 0.00001 -0.00769 -0.00044 -0.00813 -0.97409 D45 -0.95796 -0.00022 -0.00904 -0.00013 -0.00917 -0.96713 D46 -3.04227 -0.00009 -0.00845 -0.00054 -0.00898 -3.05125 D47 1.14077 -0.00008 -0.00852 -0.00020 -0.00872 1.13205 D48 -3.10033 0.00015 0.00732 -0.00094 0.00638 -3.09395 D49 0.04685 0.00014 0.00571 0.00168 0.00739 0.05424 D50 1.12267 0.00015 0.00660 0.00047 0.00707 1.12974 D51 -2.01334 0.00013 0.00499 0.00309 0.00808 -2.00526 D52 -0.98950 0.00002 0.00726 -0.00089 0.00637 -0.98313 D53 2.15768 0.00000 0.00565 0.00173 0.00738 2.16506 D54 1.12465 0.00003 0.00174 -0.00070 0.00104 1.12568 D55 -0.97844 0.00006 0.00163 -0.00011 0.00153 -0.97691 D56 -3.06703 0.00004 0.00185 -0.00078 0.00107 -3.06596 D57 -1.07289 -0.00003 0.00054 0.00098 0.00152 -1.07137 D58 3.10721 0.00001 0.00043 0.00157 0.00201 3.10922 D59 1.01861 -0.00002 0.00065 0.00090 0.00155 1.02017 D60 -3.11996 -0.00001 0.00112 -0.00010 0.00103 -3.11893 D61 1.06014 0.00002 0.00102 0.00049 0.00152 1.06166 D62 -1.02845 -0.00000 0.00124 -0.00018 0.00106 -1.02739 D63 1.93696 0.00011 0.00147 -0.00099 0.00048 1.93745 D64 -1.23634 0.00013 -0.00031 0.00277 0.00246 -1.23388 D65 -2.16496 -0.00008 0.00238 -0.00332 -0.00095 -2.16591 D66 0.94492 -0.00006 0.00060 0.00043 0.00103 0.94595 D67 -0.10049 -0.00004 0.00168 -0.00235 -0.00067 -0.10116 D68 3.00938 -0.00002 -0.00010 0.00140 0.00131 3.01069 D69 -0.00053 0.00007 0.00063 0.00010 0.00073 0.00019 D70 -3.14085 -0.00001 -0.00064 0.00106 0.00043 -3.14043 D71 3.13570 0.00009 0.00218 -0.00242 -0.00024 3.13546 D72 -0.00462 0.00001 0.00091 -0.00145 -0.00054 -0.00516 D73 3.14055 -0.00001 0.00040 -0.00096 -0.00056 3.13999 D74 0.00730 0.00001 0.00041 -0.00074 -0.00033 0.00696 D75 0.00417 -0.00002 -0.00111 0.00149 0.00038 0.00456 D76 -3.12908 -0.00000 -0.00109 0.00170 0.00061 -3.12847 D77 -3.13856 -0.00007 -0.00137 0.00136 -0.00001 -3.13857 D78 0.00320 -0.00006 -0.00103 0.00098 -0.00006 0.00314 D79 0.00179 0.00001 -0.00013 0.00041 0.00028 0.00207 D80 -3.13964 0.00002 0.00020 0.00003 0.00023 -3.13941 D81 -0.00100 0.00002 0.00053 -0.00052 0.00001 -0.00099 D82 -3.14102 0.00001 0.00031 -0.00049 -0.00018 -3.14120 D83 3.13208 -0.00001 0.00051 -0.00074 -0.00022 3.13186 D84 -0.00794 -0.00002 0.00029 -0.00071 -0.00041 -0.00836 D85 0.00266 -0.00003 -0.00065 -0.00012 -0.00077 0.00189 D86 -3.13260 -0.00003 -0.00065 0.00023 -0.00042 -3.13302 D87 3.13807 -0.00001 0.00004 -0.00025 -0.00021 3.13786 D88 0.00281 0.00000 0.00004 0.00010 0.00014 0.00295 D89 -3.03305 -0.00001 0.00133 -0.00238 -0.00104 -3.03409 D90 0.10883 -0.00000 0.00143 -0.00239 -0.00096 0.10787 D91 0.11498 -0.00004 0.00062 -0.00224 -0.00163 0.11335 D92 -3.02633 -0.00003 0.00071 -0.00226 -0.00155 -3.02788 D93 3.14137 0.00001 0.00024 -0.00015 0.00008 3.14145 D94 0.00173 -0.00001 -0.00051 0.00067 0.00016 0.00188 D95 -0.00038 -0.00000 -0.00010 0.00023 0.00013 -0.00025 D96 -3.14003 -0.00003 -0.00085 0.00105 0.00020 -3.13983 D97 3.14145 -0.00002 -0.00043 0.00021 -0.00022 3.14123 D98 -0.00210 0.00000 0.00032 -0.00062 -0.00029 -0.00240 D99 -0.00168 -0.00001 -0.00021 0.00018 -0.00003 -0.00172 D100 3.13794 0.00001 0.00054 -0.00065 -0.00011 3.13784 D101 -3.13602 0.00000 0.00008 0.00002 0.00010 -3.13593 D102 0.01375 0.00000 0.00001 0.00018 0.00019 0.01394 D103 0.00529 -0.00000 -0.00002 0.00003 0.00001 0.00530 D104 -3.12813 0.00000 -0.00008 0.00019 0.00011 -3.12802 D105 3.13715 -0.00000 -0.00003 -0.00014 -0.00017 3.13699 D106 -0.00243 -0.00001 -0.00003 -0.00015 -0.00018 -0.00261 D107 -0.00416 -0.00000 0.00007 -0.00015 -0.00009 -0.00425 D108 3.13944 -0.00000 0.00006 -0.00017 -0.00010 3.13934 D109 -0.00283 0.00000 -0.00003 0.00010 0.00007 -0.00276 D110 -3.14035 0.00000 -0.00007 0.00011 0.00005 -3.14031 D111 3.13071 0.00000 0.00003 -0.00006 -0.00002 3.13069 D112 -0.00681 -0.00000 -0.00000 -0.00005 -0.00005 -0.00685 D113 0.00060 0.00000 -0.00007 0.00014 0.00007 0.00067 D114 -3.13964 0.00000 0.00004 -0.00004 -0.00000 -3.13964 D115 3.14016 0.00000 -0.00006 0.00015 0.00009 3.14024 D116 -0.00009 0.00000 0.00005 -0.00004 0.00001 -0.00008 D117 -0.00083 -0.00000 0.00003 -0.00012 -0.00008 -0.00091 D118 -3.14072 -0.00000 -0.00009 0.00003 -0.00007 -3.14079 D119 3.13671 -0.00000 0.00007 -0.00012 -0.00006 3.13665 D120 -0.00319 -0.00000 -0.00006 0.00002 -0.00004 -0.00323 D121 0.00193 0.00000 0.00002 -0.00000 0.00001 0.00195 D122 -3.14136 0.00000 0.00014 -0.00015 -0.00001 -3.14136 D123 -3.14100 0.00000 -0.00009 0.00018 0.00009 -3.14091 D124 -0.00111 0.00000 0.00003 0.00004 0.00007 -0.00104 Item Value Threshold Converged? Maximum Force 0.000377 0.000002 NO RMS Force 0.000100 0.000001 NO Maximum Displacement 0.061001 0.000006 NO RMS Displacement 0.013824 0.000004 NO Predicted change in Energy=-1.235036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.749944 -1.719787 2.576551 2 9 0 -3.572708 -1.106645 1.747044 3 9 0 -7.009639 -1.111173 -1.427978 4 8 0 -0.868011 0.265105 -1.263864 5 7 0 -2.114228 2.043138 0.708371 6 7 0 1.545430 -1.024295 0.241759 7 7 0 -1.797541 2.737159 -0.406757 8 7 0 -3.473492 3.760961 0.702579 9 7 0 8.636628 0.976794 -1.668465 10 6 0 -1.557001 -0.218440 -0.138882 11 6 0 -0.889738 -1.570254 0.269558 12 6 0 -1.426683 0.804539 1.014540 13 6 0 -3.035336 -0.462370 -0.472210 14 6 0 -0.808683 -2.530140 -0.920419 15 6 0 0.475182 -1.390684 0.879027 16 6 0 -3.969712 -0.890802 0.471886 17 6 0 -3.513594 -0.266962 -1.770176 18 6 0 2.648387 -0.974679 1.064899 19 6 0 -5.305823 -1.115654 0.183154 20 6 0 -4.845918 -0.479349 -2.111485 21 6 0 -3.114434 2.665245 1.352630 22 6 0 2.402640 -1.319806 2.371630 23 6 0 -5.721529 -0.900556 -1.122630 24 6 0 3.941887 -0.566044 0.498107 25 6 0 -2.643442 3.754747 -0.366255 26 6 0 5.127053 -0.616047 1.247906 27 6 0 4.001498 -0.112060 -0.827820 28 6 0 6.334482 -0.219998 0.696663 29 6 0 5.204126 0.285658 -1.390461 30 6 0 6.380471 0.235119 -0.629564 31 6 0 7.624082 0.643804 -1.202755 32 1 0 -1.533635 -2.010784 1.037062 33 1 0 -0.366939 1.025849 1.165041 34 1 0 -1.846997 0.415246 1.941733 35 1 0 -0.152516 -2.122441 -1.690713 36 1 0 -1.799741 -2.694143 -1.351272 37 1 0 -0.410198 -3.495122 -0.596324 38 1 0 -1.051573 1.222877 -1.325648 39 1 0 -2.805808 0.053844 -2.526121 40 1 0 -5.993753 -1.446399 0.951980 41 1 0 -5.204012 -0.324271 -3.122920 42 1 0 -3.536577 2.295149 2.276565 43 1 0 3.086393 -1.354563 3.207683 44 1 0 -2.651768 4.515688 -1.134547 45 1 0 5.113527 -0.974682 2.271813 46 1 0 3.086642 -0.075105 -1.408542 47 1 0 7.244986 -0.263770 1.284664 48 1 0 5.239267 0.636918 -2.416258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.444024 0.000000 3 F 8.753158 4.679025 0.000000 4 O 4.615881 4.273482 6.296083 0.000000 5 N 5.084603 3.623140 6.203122 2.933286 0.000000 6 N 2.562764 5.335541 8.716924 3.123163 4.797912 7 N 5.937523 4.750253 6.558850 2.776637 1.351098 8 N 7.168527 4.979391 6.386023 4.782932 2.190559 9 N 9.353689 12.848125 15.786802 9.539831 11.061977 10 C 3.866474 2.899776 5.673623 1.405029 2.478523 11 C 2.834278 3.097778 6.367540 2.391735 3.840382 12 C 3.681007 2.965571 6.387898 2.407120 1.449339 13 C 5.020397 2.372540 4.138782 2.419346 2.918867 14 C 3.913411 4.096527 6.381452 2.816889 5.027154 15 C 1.750825 4.149644 7.837278 3.022877 4.304103 16 C 5.233735 1.352859 3.591546 3.737579 3.479476 17 C 6.259592 3.616545 3.612772 2.745643 3.665786 18 C 2.538575 6.259774 9.975497 4.396050 5.649499 19 C 6.539544 2.334420 2.344942 4.867703 4.521073 20 C 7.404731 4.111302 2.355434 4.134782 4.666547 21 C 5.971592 3.820043 6.096370 4.201563 1.342572 22 C 1.712712 6.011683 10.152415 5.140614 5.871790 23 C 7.499003 3.590951 1.340456 4.993531 5.003051 24 C 3.979893 7.636834 11.132963 5.189457 6.597618 25 C 7.081363 5.381700 6.623300 4.016897 2.089137 26 C 4.705595 8.727868 12.438038 6.559437 7.732950 27 C 4.974649 8.061496 11.072648 4.903519 6.663847 28 C 6.080330 10.002093 13.541560 7.480300 8.746577 29 C 6.292752 9.424185 12.293437 6.073491 7.813587 30 C 6.767840 10.320580 13.481283 7.276244 8.787429 31 C 8.192892 11.710401 14.740300 8.500752 10.022236 32 H 2.769375 2.340804 6.072260 3.304086 4.108456 33 H 3.283033 3.893997 7.444197 2.594106 2.072786 34 H 3.421325 2.309142 6.351203 3.355117 2.059764 35 H 4.380194 4.954567 6.936269 2.528737 5.191914 36 H 4.783101 3.906805 5.445614 3.103693 5.175216 37 H 3.816395 4.604092 7.065937 3.846362 5.939551 38 H 5.208828 4.606976 6.399751 0.977159 2.437067 39 H 6.467333 4.493863 4.498375 2.322279 3.859729 40 H 6.942004 2.570800 2.609330 5.840586 5.223690 41 H 8.359488 5.195172 2.598525 4.754404 5.461701 42 H 5.880813 3.442950 6.114641 4.876163 2.132093 43 H 2.447593 6.821918 11.112085 6.185092 6.696072 44 H 8.014053 6.384538 7.123110 4.611504 3.130303 45 H 4.437217 8.703073 12.675891 7.058107 7.986991 46 H 4.903682 7.441017 10.149320 3.971895 6.001443 47 H 6.780452 10.860329 14.535159 8.520295 9.656543 48 H 7.115913 9.900707 12.412421 6.226162 8.112622 6 7 8 9 10 6 N 0.000000 7 N 5.073910 0.000000 8 N 6.949863 2.255572 0.000000 9 N 7.611728 10.656579 12.650235 0.000000 10 C 3.227904 2.977446 4.496290 10.376815 0.000000 11 C 2.495774 4.453686 5.940130 10.049629 1.561879 12 C 3.574252 2.427476 3.609318 10.416257 1.547208 13 C 4.670003 3.431240 4.405523 11.821039 1.534954 14 C 3.026561 5.383877 7.022341 10.103072 2.552398 15 C 1.298377 4.884424 6.493273 8.871521 2.557355 16 C 5.521555 4.318847 4.683839 12.922416 2.578038 17 C 5.496831 3.718668 4.726551 12.214138 2.547887 18 C 1.377148 5.975768 7.748224 6.865752 4.439176 19 C 6.852113 5.244064 5.235323 14.219662 3.868122 20 C 6.832573 4.748117 5.270933 13.568186 3.843983 21 C 6.046575 2.198823 1.323662 12.250116 3.600812 22 C 2.314841 6.466833 7.945367 7.775561 4.816060 23 C 7.394969 5.398437 5.487695 14.490654 4.333167 24 C 2.453307 6.683634 8.587935 5.395830 5.546562 25 C 6.384009 1.323886 1.353302 11.689857 4.125320 26 C 3.742596 7.869683 9.665659 4.833164 6.837972 27 C 2.829919 6.474890 8.556745 4.834948 5.602041 28 C 4.877382 8.723080 10.585104 3.510843 7.935594 29 C 4.214994 7.483374 9.579123 3.512410 6.894448 30 C 5.071780 8.555100 10.550201 2.592227 7.965548 31 C 6.466775 9.684148 11.683454 1.163193 9.282649 32 H 3.329611 4.969630 6.098193 10.939824 2.143802 33 H 2.951727 2.728691 4.164778 9.439035 2.159797 34 H 4.058417 3.302898 3.921071 11.102039 2.194224 35 H 2.797033 5.288702 7.167367 9.319593 2.829484 36 H 4.064026 5.512817 6.977686 11.067710 2.767294 37 H 3.260652 6.387643 7.982584 10.148526 3.501578 38 H 3.775045 1.921946 4.052316 9.697388 1.934235 39 H 5.268473 3.564896 4.961151 11.511592 2.707871 40 H 7.584317 6.079187 5.790554 15.059437 4.731028 41 H 7.574039 5.324841 5.858178 13.977537 4.713425 42 H 6.402026 3.227977 2.151748 12.864223 4.008895 43 H 3.358623 7.325242 8.687705 7.747074 5.835356 44 H 7.085344 2.102985 2.149389 11.842159 4.960023 45 H 4.105472 8.289473 9.931047 5.634385 7.132972 46 H 2.449446 5.724303 7.887178 5.654768 4.816222 47 H 5.843885 9.676455 11.463990 3.492368 8.916475 48 H 4.844493 7.613526 9.767239 3.495250 7.218541 11 12 13 14 15 11 C 0.000000 12 C 2.546164 0.000000 13 C 2.526107 2.530464 0.000000 14 C 1.531012 3.904622 3.071571 0.000000 15 C 1.505557 2.907655 3.874448 2.486901 0.000000 16 C 3.160511 3.104135 1.395682 3.823355 4.491406 17 C 3.569833 3.641148 1.397008 3.627754 4.918471 18 C 3.674998 4.446836 5.910151 4.279285 2.220458 19 C 4.440263 4.407502 2.451814 4.841788 5.829228 20 C 4.744555 4.807449 2.442482 4.682270 6.171531 21 C 4.905280 2.534765 3.621916 6.121704 5.436929 22 C 3.914228 4.584567 6.196306 4.755533 2.438848 23 C 5.072760 5.091223 2.798336 5.180009 6.530397 24 C 4.940169 5.564777 7.045133 5.332710 3.583738 25 C 5.642284 3.477186 4.236612 6.570635 6.144266 26 C 6.170045 6.709991 8.343082 6.602905 4.730332 27 C 5.220609 5.805135 7.054517 5.384563 4.121057 28 C 7.361723 7.834948 9.445555 7.679617 5.977890 29 C 6.582952 7.072545 8.324150 6.656090 5.506688 30 C 7.544782 7.998685 9.442917 7.708125 6.308052 31 C 8.919354 9.319795 10.741532 9.014718 7.718791 32 H 1.094409 2.817444 2.632602 2.151050 2.108280 33 H 2.795525 1.093017 3.466372 4.146003 2.574996 34 H 2.766717 1.089909 2.830103 4.236191 3.127817 35 H 2.165888 4.184389 3.542773 1.090929 2.744638 36 H 2.172170 4.239931 2.698195 1.093036 3.442167 37 H 2.164446 4.702681 4.013021 1.093169 2.718311 38 H 3.220629 2.406697 2.739294 3.782637 3.744633 39 H 3.758303 3.873217 2.130190 3.639198 4.944349 40 H 5.150923 5.092030 3.427661 5.618302 6.469585 41 H 5.627997 5.714981 3.427607 5.388487 7.028945 42 H 5.096584 2.875113 3.925675 6.398869 5.624294 43 H 4.948607 5.462550 7.198138 5.796104 3.498909 44 H 6.489603 4.460048 5.036554 7.286048 6.979794 45 H 6.356329 6.893526 8.613715 6.905242 4.860777 46 H 4.567612 5.197615 6.205264 4.630228 3.712606 47 H 8.301269 8.741401 10.431255 8.652191 6.874935 48 H 7.046270 7.498890 8.570695 6.988955 6.137311 16 17 18 19 20 16 C 0.000000 17 C 2.371511 0.000000 18 C 6.645144 6.819716 0.000000 19 C 1.385322 2.783498 8.004175 0.000000 20 C 2.758774 1.391649 8.154715 2.425235 0.000000 21 C 3.762005 4.302219 6.822166 4.523832 4.988647 22 C 6.663328 7.298278 1.373699 8.015704 8.564244 23 C 2.368847 2.386574 8.651375 1.387137 1.386342 24 C 7.918304 7.798637 1.470162 9.269380 9.167497 25 C 4.903325 4.347678 7.240106 5.577717 5.081761 26 C 9.133939 9.159228 2.511154 10.498963 10.524464 27 C 8.113930 7.575528 2.481412 9.415705 8.947596 28 C 10.328452 10.152443 3.780534 11.686000 11.530581 29 C 9.434601 8.743467 3.761521 10.719094 10.104875 30 C 10.469344 9.972241 4.273554 11.792140 11.346293 31 C 11.814207 11.189248 5.702568 13.122457 12.553412 32 H 2.740120 3.852498 4.308549 3.969864 4.819737 33 H 4.139322 4.493139 3.619991 5.471994 5.750000 34 H 2.893464 4.125679 4.786357 4.171299 5.120782 35 H 4.556836 3.840047 4.093387 5.575085 4.990474 36 H 3.359273 3.000663 5.346053 4.139891 3.842191 37 H 4.538027 4.629256 4.297352 5.498781 5.573707 38 H 4.026698 2.911833 4.922771 5.083685 4.232277 39 H 3.351876 1.084126 6.610714 3.867554 2.149015 40 H 2.153119 3.866833 8.655741 1.083390 3.411382 41 H 3.842796 2.165806 8.923062 3.400997 1.084104 42 H 3.687107 4.789683 7.100260 4.375635 5.354176 43 H 7.582102 8.337972 2.219838 8.923796 9.590678 44 H 5.792040 4.901072 7.941873 6.363360 5.542481 45 H 9.260237 9.553311 2.744732 10.627569 10.892621 46 H 7.348026 6.612919 2.668185 8.605214 7.973898 47 H 11.261582 11.183877 4.656437 12.627820 12.560663 48 H 9.771417 8.823094 4.629077 11.001244 10.151349 21 22 23 24 25 21 C 0.000000 22 C 6.881650 0.000000 23 C 5.063476 8.853685 0.000000 24 C 7.807887 2.539198 9.804096 0.000000 25 C 2.088879 7.662248 5.631924 7.923567 0.000000 26 C 8.871300 3.029928 11.108201 1.403324 9.060351 27 C 7.943820 3.775112 9.759400 1.402760 7.701979 28 C 9.901361 4.412989 12.211486 2.425631 9.875805 29 C 9.076642 4.957738 10.993124 2.425970 8.641060 30 C 9.999391 5.219971 12.165167 2.803604 9.689588 31 C 11.221940 6.625364 13.434910 4.232638 10.761029 32 H 4.946085 4.213405 4.841005 5.688504 6.036748 33 H 3.204924 3.824725 6.133198 4.641649 3.869654 34 H 2.648761 4.610275 5.112109 6.046335 4.136834 35 H 6.399753 4.865765 5.729715 4.896676 6.519221 36 H 6.145123 5.780035 4.318524 6.396506 6.578014 37 H 7.004386 4.631717 5.934560 5.358910 7.589526 38 H 3.675458 5.662746 5.134070 5.609007 3.140835 39 H 4.686083 7.280303 3.373736 7.420350 4.288131 40 H 5.035535 8.516504 2.162419 9.984886 6.325682 41 H 5.773568 9.436224 2.145015 9.839601 5.549244 42 H 1.081125 6.953505 5.151803 8.202241 3.148431 43 H 7.619077 1.080607 9.825336 2.948802 8.468122 44 H 3.134365 8.478992 6.225694 8.483268 1.081375 45 H 9.043965 2.734589 11.354566 2.164662 9.460310 46 H 7.320309 4.038172 8.851383 2.146572 6.970509 47 H 10.765749 5.073955 13.203449 3.408887 10.800696 48 H 9.386317 5.899075 11.143444 3.409374 8.721266 26 27 28 29 30 26 C 0.000000 27 C 2.414438 0.000000 28 C 1.385138 2.788999 0.000000 29 C 2.789263 1.386023 2.426824 0.000000 30 C 2.412557 2.412333 1.402898 1.401893 0.000000 31 C 3.718617 3.719546 2.452959 2.453505 1.429034 32 H 6.808415 6.141712 8.076512 7.520900 8.393735 33 H 5.734687 4.934529 6.832317 6.173754 7.026621 34 H 7.083950 6.492563 8.300020 7.799913 8.621789 35 H 6.227243 4.694896 7.169379 5.880706 7.025955 36 H 7.684705 6.371462 8.745343 7.611498 8.718790 37 H 6.507796 5.564329 7.608480 6.815100 7.747838 38 H 6.941199 5.250087 7.792653 6.325848 7.529640 39 H 8.810353 7.017917 9.695681 8.093362 9.381765 40 H 11.155688 10.239784 12.391716 11.570633 12.587700 41 H 11.221416 9.489675 12.154708 10.568953 11.862967 42 H 9.197374 8.500261 10.308242 9.689429 10.537416 43 H 2.924111 4.320476 4.259406 5.321470 5.301179 44 H 9.618776 8.110246 10.321470 8.926014 10.007978 45 H 1.084984 3.404181 2.131051 3.874134 3.389212 46 H 3.393024 1.084235 3.873157 2.148073 3.398876 47 H 2.147345 3.873735 1.084748 3.409292 2.158830 48 H 3.874094 2.148529 3.409410 1.084840 2.157792 31 32 33 34 35 31 C 0.000000 32 H 9.794253 0.000000 33 H 8.343191 3.255564 0.000000 34 H 9.982053 2.608113 1.779510 0.000000 35 H 8.268354 3.059528 4.255942 4.744027 0.000000 36 H 9.998619 2.498385 4.714138 4.529285 1.776348 37 H 9.058041 2.476553 4.852160 4.878227 1.774356 38 H 8.695827 4.033775 2.590575 3.458431 3.483207 39 H 10.530050 4.310149 4.529631 4.583847 3.531867 40 H 13.944793 4.496490 6.149670 4.651980 6.446775 41 H 13.007082 5.798400 6.603538 6.121042 5.549978 42 H 11.806477 4.908076 3.590712 2.549672 6.834199 43 H 6.635966 5.146540 4.665216 5.391956 5.922368 44 H 10.981313 6.968568 4.763142 5.188909 7.114798 45 H 4.582031 6.839801 5.938230 7.105613 6.689556 46 H 4.598645 5.574476 4.445520 5.983776 3.842310 47 H 2.674819 8.954192 7.721323 9.140950 8.187219 48 H 2.675813 8.050338 6.663822 8.322041 6.100148 36 37 38 39 40 36 H 0.000000 37 H 1.772666 0.000000 38 H 3.987914 4.816927 0.000000 39 H 3.153391 4.696618 2.425925 0.000000 40 H 4.944853 6.145778 6.061169 4.950849 0.000000 41 H 4.510443 6.278426 4.781904 2.500105 4.299730 42 H 6.408653 7.180179 4.505657 5.350072 4.668129 43 H 6.815633 5.592728 6.657105 8.341351 9.356584 44 H 7.263235 8.335910 3.666026 4.676351 7.146253 45 H 7.992281 6.714935 7.468564 9.316324 11.195362 46 H 5.544310 4.958235 4.337793 5.998881 9.481881 47 H 9.729438 8.519483 8.823647 10.753670 13.295619 48 H 7.859885 7.232038 6.411509 8.066925 11.910750 41 42 43 44 45 41 H 0.000000 42 H 6.228655 0.000000 43 H 10.481834 7.619127 0.000000 44 H 5.821750 4.165257 9.286619 0.000000 45 H 11.660951 9.247492 2.264825 10.101844 0.000000 46 H 8.469718 7.941356 4.790254 7.353897 4.296803 47 H 13.206363 11.125378 4.709748 11.253513 2.454176 48 H 10.511200 10.088992 6.342678 8.885723 4.958939 46 47 48 46 H 0.000000 47 H 4.957901 0.000000 48 H 2.481182 4.304762 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739403 0.0625984 0.0595757 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.9083333861 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.001164 0.000280 -0.001474 Rot= 1.000000 -0.000081 -0.000007 -0.000048 Ang= -0.01 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 3731 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 3731 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42300075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1651. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1350 331. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 3353 3016. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531092 A.U. after 9 cycles NFock= 9 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 -0.000018784 -0.000007026 -0.000037460 2 9 0.000024646 -0.000005470 0.000051861 3 9 0.000109151 0.000031622 0.000034673 4 8 0.000003692 0.000061508 0.000028895 5 7 -0.000000638 -0.000140758 0.000127083 6 7 -0.000097051 -0.000098486 0.000109364 7 7 -0.000272722 0.000109458 -0.000006202 8 7 0.000324649 -0.000267072 -0.000083889 9 7 -0.000045869 -0.000017286 0.000014743 10 6 0.000033289 0.000087462 -0.000053221 11 6 0.000012757 -0.000102983 0.000011098 12 6 0.000030251 0.000061613 0.000092551 13 6 -0.000039352 -0.000005072 0.000008470 14 6 -0.000013558 -0.000106715 -0.000079151 15 6 -0.000033791 0.000094713 -0.000019133 16 6 -0.000065686 -0.000013852 -0.000033674 17 6 -0.000061803 0.000031503 -0.000056854 18 6 -0.000010067 0.000014867 0.000078977 19 6 0.000097550 0.000019538 0.000066032 20 6 0.000038707 -0.000007118 0.000032202 21 6 -0.000128293 -0.000126509 0.000264821 22 6 0.000088948 0.000016831 -0.000011486 23 6 -0.000157163 -0.000036176 -0.000102808 24 6 0.000080930 -0.000038236 0.000069819 25 6 0.000066013 0.000380809 -0.000313352 26 6 0.000054109 0.000030643 -0.000014219 27 6 0.000036808 0.000063946 -0.000194787 28 6 -0.000092047 -0.000050899 0.000086008 29 6 -0.000057101 -0.000031363 0.000062369 30 6 0.000014328 0.000025568 -0.000088776 31 6 0.000029205 0.000020267 -0.000000508 32 1 0.000016564 -0.000000340 0.000012107 33 1 0.000002362 0.000004269 0.000005630 34 1 -0.000019416 -0.000016462 -0.000018386 35 1 -0.000001827 0.000014918 0.000025557 36 1 0.000027666 -0.000014535 -0.000000959 37 1 -0.000008710 0.000003331 -0.000014928 38 1 -0.000011218 0.000029060 -0.000077289 39 1 0.000021838 0.000018552 0.000027154 40 1 -0.000015154 -0.000005710 0.000000587 41 1 -0.000019494 0.000001004 -0.000012551 42 1 -0.000013466 -0.000043217 0.000024862 43 1 0.000041991 -0.000013677 -0.000002798 44 1 0.000006194 0.000020568 -0.000039292 45 1 -0.000003939 -0.000003843 0.000026034 46 1 0.000011015 0.000000053 0.000019982 47 1 0.000016348 -0.000002845 0.000013881 48 1 -0.000001860 0.000013550 -0.000033039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380809 RMS 0.000082540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000378759 RMS 0.000056931 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= -1.12D-05 DEPred=-1.24D-05 R= 9.05D-01 TightC=F SS= 1.41D+00 RLast= 4.54D-02 DXNew= 5.5572D-01 1.3605D-01 Trust test= 9.05D-01 RLast= 4.54D-02 DXMaxT set to 3.30D-01 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00342 0.00387 0.00671 0.00701 0.00796 Eigenvalues --- 0.00980 0.01146 0.01266 0.01480 0.01667 Eigenvalues --- 0.01693 0.01693 0.01701 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 0.02351 0.02470 0.02502 Eigenvalues --- 0.02553 0.02607 0.02899 0.03847 0.04768 Eigenvalues --- 0.04897 0.05180 0.05523 0.05598 0.05672 Eigenvalues --- 0.05832 0.06622 0.07517 0.09268 0.12804 Eigenvalues --- 0.14292 0.15945 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16009 0.16035 0.16190 0.16862 Eigenvalues --- 0.17276 0.18886 0.19075 0.21860 0.22253 Eigenvalues --- 0.22522 0.22884 0.23293 0.23595 0.23728 Eigenvalues --- 0.24175 0.24528 0.24643 0.24833 0.24973 Eigenvalues --- 0.24999 0.25000 0.25000 0.25107 0.25342 Eigenvalues --- 0.26048 0.27416 0.28922 0.29142 0.29187 Eigenvalues --- 0.30236 0.31636 0.32939 0.33069 0.34376 Eigenvalues --- 0.34442 0.34464 0.34521 0.34768 0.34944 Eigenvalues --- 0.35308 0.35393 0.35403 0.35468 0.35487 Eigenvalues --- 0.35510 0.35602 0.35755 0.35826 0.35913 Eigenvalues --- 0.36074 0.39527 0.40999 0.41568 0.42278 Eigenvalues --- 0.42807 0.42918 0.44330 0.45237 0.45915 Eigenvalues --- 0.46464 0.46608 0.47230 0.47375 0.47518 Eigenvalues --- 0.47787 0.48008 0.48291 0.49160 0.51842 Eigenvalues --- 0.52835 0.53072 0.55164 0.56440 0.60120 Eigenvalues --- 0.62072 0.64718 1.25798 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-3.76524219D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.96573 0.15665 0.03263 -0.10420 -0.02404 RFO-DIIS coefs: -0.02677 Iteration 1 RMS(Cart)= 0.00473607 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30858 0.00002 -0.00025 0.00024 -0.00001 3.30857 R2 3.23656 0.00008 -0.00018 0.00045 0.00027 3.23683 R3 2.55653 0.00006 -0.00018 0.00030 0.00013 2.55666 R4 2.53310 -0.00012 0.00025 -0.00047 -0.00021 2.53288 R5 2.65512 0.00007 0.00012 -0.00007 0.00005 2.65517 R6 1.84656 0.00003 0.00001 0.00003 0.00004 1.84660 R7 2.55320 0.00027 -0.00015 0.00046 0.00032 2.55352 R8 2.73885 -0.00003 0.00012 -0.00017 -0.00006 2.73880 R9 2.53709 -0.00007 -0.00008 0.00002 -0.00006 2.53704 R10 2.45358 -0.00009 0.00018 -0.00036 -0.00018 2.45340 R11 2.60243 0.00006 -0.00004 0.00001 -0.00003 2.60240 R12 2.50178 -0.00007 0.00001 -0.00006 -0.00004 2.50174 R13 2.50136 0.00010 0.00007 -0.00007 0.00000 2.50136 R14 2.55737 0.00003 0.00002 -0.00009 -0.00007 2.55730 R15 2.19812 -0.00005 0.00003 -0.00010 -0.00007 2.19804 R16 2.95152 0.00020 -0.00047 0.00092 0.00045 2.95197 R17 2.92380 0.00001 -0.00016 0.00012 -0.00003 2.92377 R18 2.90064 0.00006 -0.00001 -0.00001 -0.00001 2.90063 R19 2.89319 0.00011 -0.00004 0.00022 0.00018 2.89338 R20 2.84509 0.00005 -0.00005 0.00014 0.00009 2.84519 R21 2.06813 -0.00000 0.00000 0.00008 0.00009 2.06822 R22 2.06550 0.00000 0.00002 0.00000 0.00002 2.06552 R23 2.05963 -0.00000 -0.00002 0.00008 0.00007 2.05970 R24 2.63746 0.00001 0.00009 -0.00012 -0.00003 2.63743 R25 2.63996 0.00003 -0.00006 -0.00000 -0.00006 2.63990 R26 2.06156 -0.00002 0.00004 -0.00011 -0.00007 2.06149 R27 2.06554 -0.00002 -0.00002 0.00001 -0.00000 2.06553 R28 2.06579 -0.00001 0.00001 -0.00001 0.00000 2.06579 R29 2.61788 -0.00005 0.00006 -0.00014 -0.00007 2.61781 R30 2.62984 -0.00001 0.00006 -0.00005 0.00001 2.62985 R31 2.04870 0.00000 -0.00001 0.00003 0.00002 2.04872 R32 2.59591 -0.00006 0.00007 -0.00013 -0.00006 2.59585 R33 2.77820 0.00005 -0.00005 0.00013 0.00008 2.77828 R34 2.62131 0.00007 -0.00008 0.00018 0.00009 2.62140 R35 2.04731 0.00001 -0.00001 0.00001 0.00000 2.04731 R36 2.61981 0.00001 -0.00006 0.00004 -0.00002 2.61979 R37 2.04866 0.00002 -0.00003 0.00004 0.00001 2.04867 R38 2.04303 0.00004 -0.00004 0.00014 0.00010 2.04313 R39 2.04205 0.00003 -0.00002 0.00004 0.00002 2.04207 R40 2.65190 -0.00001 0.00006 -0.00016 -0.00010 2.65180 R41 2.65083 0.00013 -0.00011 0.00017 0.00007 2.65090 R42 2.04350 0.00005 -0.00004 0.00013 0.00009 2.04359 R43 2.61753 -0.00008 0.00005 -0.00017 -0.00011 2.61742 R44 2.05032 0.00003 -0.00004 0.00014 0.00010 2.05042 R45 2.61920 -0.00007 0.00007 -0.00012 -0.00005 2.61915 R46 2.04891 -0.00002 0.00001 -0.00001 0.00000 2.04891 R47 2.65109 0.00009 -0.00004 0.00008 0.00004 2.65113 R48 2.04988 0.00002 -0.00003 0.00008 0.00005 2.04993 R49 2.64919 0.00001 0.00000 -0.00006 -0.00006 2.64914 R50 2.05005 0.00003 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Maximum Force 0.000379 0.000002 NO RMS Force 0.000057 0.000001 NO Maximum Displacement 0.021049 0.000006 NO RMS Displacement 0.004736 0.000004 NO Predicted change in Energy=-1.879956D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747394 -1.720567 2.573766 2 9 0 -3.566956 -1.107856 1.748029 3 9 0 -7.013333 -1.111279 -1.416839 4 8 0 -0.871061 0.264882 -1.269945 5 7 0 -2.113067 2.043040 0.705081 6 7 0 1.545838 -1.024551 0.240436 7 7 0 -1.800870 2.736341 -0.411962 8 7 0 -3.470490 3.761766 0.703722 9 7 0 8.638940 0.976566 -1.662216 10 6 0 -1.557234 -0.218519 -0.143149 11 6 0 -0.889323 -1.570540 0.264447 12 6 0 -1.424353 0.804745 1.009704 13 6 0 -3.036428 -0.462531 -0.472549 14 6 0 -0.806221 -2.529156 -0.926538 15 6 0 0.474666 -1.390764 0.876057 16 6 0 -3.967896 -0.891607 0.474100 17 6 0 -3.518494 -0.266342 -1.768955 18 6 0 2.647767 -0.974837 1.064920 19 6 0 -5.304779 -1.116486 0.189179 20 6 0 -4.851751 -0.478973 -2.106472 21 6 0 -3.110410 2.665909 1.352971 22 6 0 2.400495 -1.320438 2.371204 23 6 0 -5.724402 -0.900891 -1.115321 24 6 0 3.941963 -0.566266 0.499568 25 6 0 -2.644993 3.755256 -0.368583 26 6 0 5.125991 -0.614681 1.251169 27 6 0 4.003220 -0.113716 -0.826812 28 6 0 6.333953 -0.218651 0.701232 29 6 0 5.206484 0.283987 -1.388039 30 6 0 6.381767 0.234983 -0.625460 31 6 0 7.626040 0.643784 -1.197225 32 1 0 -1.533716 -2.012344 1.030865 33 1 0 -0.364247 1.026275 1.157385 34 1 0 -1.842304 0.415413 1.937990 35 1 0 -0.149215 -2.119901 -1.695241 36 1 0 -1.796559 -2.693229 -1.359013 37 1 0 -0.407554 -3.494297 -0.603134 38 1 0 -1.056023 1.222336 -1.332815 39 1 0 -2.812813 0.055254 -2.526542 40 1 0 -5.990460 -1.447672 0.959824 41 1 0 -5.212969 -0.323329 -3.116716 42 1 0 -3.529407 2.296520 2.278683 43 1 0 3.083401 -1.355773 3.207939 44 1 0 -2.655855 4.515930 -1.137173 45 1 0 5.111081 -0.972030 2.275563 46 1 0 3.089086 -0.077942 -1.408747 47 1 0 7.243674 -0.261155 1.290585 48 1 0 5.243021 0.634152 -2.414198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.435186 0.000000 3 F 8.747860 4.679094 0.000000 4 O 4.619039 4.273223 6.296262 0.000000 5 N 5.083204 3.623490 6.202006 2.933453 0.000000 6 N 2.562495 5.331082 8.718572 3.128145 4.797249 7 N 5.939045 4.749997 6.556198 2.776470 1.351265 8 N 7.165444 4.981275 6.387104 4.783366 2.190119 9 N 9.353854 12.843617 15.792814 9.544657 11.061063 10 C 3.866405 2.899390 5.673476 1.405055 2.478526 11 C 2.834485 3.095934 6.367193 2.392377 3.840529 12 C 3.679671 2.965454 6.387172 2.407152 1.449309 13 C 5.017968 2.372525 4.138640 2.419460 2.918440 14 C 3.914034 4.098178 6.385845 2.815810 5.027425 15 C 1.750819 4.144283 7.836174 3.026131 4.303092 16 C 5.227784 1.352927 3.591462 3.737586 3.479352 17 C 6.258737 3.616583 3.612729 2.745926 3.664604 18 C 2.538533 6.253568 9.975701 4.401210 5.648239 19 C 6.532991 2.334549 2.344884 4.867759 4.520595 20 C 7.402474 4.111371 2.355385 4.135094 4.665380 21 C 5.967760 3.821755 6.096869 4.202297 1.342543 22 C 1.712857 6.003666 10.149541 5.145317 5.870365 23 C 7.494357 3.591126 1.340343 4.993783 5.002233 24 C 3.979948 7.631242 11.134998 5.194919 6.596522 25 C 7.081691 5.383300 6.623020 4.017710 2.089829 26 C 4.705780 8.721091 12.438975 6.564624 7.730825 27 C 4.974566 8.057648 11.077351 4.909004 6.663877 28 C 6.080443 9.995723 13.543747 7.485424 8.744565 29 C 6.292664 9.420478 12.299249 6.078722 7.813529 30 C 6.767967 10.315704 13.485822 7.281467 8.786444 31 C 8.193064 11.705807 14.745838 8.505855 10.021322 32 H 2.769321 2.338052 6.068722 3.304331 4.109491 33 H 3.284361 3.893677 7.443529 2.593937 2.072863 34 H 3.416600 2.308866 6.350214 3.355118 2.059744 35 H 4.380388 4.955935 6.943410 2.527673 5.191178 36 H 4.783776 3.911704 5.451665 3.100791 5.176186 37 H 3.817422 4.604876 7.069456 3.845894 5.939890 38 H 5.212904 4.607188 6.398622 0.977180 2.438014 39 H 6.468520 4.493719 4.498512 2.322365 3.858020 40 H 6.933827 2.571014 2.609207 5.840630 5.223422 41 H 8.358216 5.195246 2.598414 4.754863 5.460331 42 H 5.874954 3.445690 6.116186 4.877204 2.132251 43 H 2.447893 6.813226 11.108213 6.189970 6.694737 44 H 8.015427 6.386037 7.122592 4.612432 3.131087 45 H 4.437455 8.695118 12.674962 7.063045 7.984070 46 H 4.903280 7.438337 10.155134 3.977381 6.002436 47 H 6.780715 10.853381 14.536682 8.525371 9.654052 48 H 7.115838 9.898203 12.420124 6.231185 8.113378 6 7 8 9 10 6 N 0.000000 7 N 5.076454 0.000000 8 N 6.948886 2.254746 0.000000 9 N 7.611613 10.660656 12.648846 0.000000 10 C 3.228914 2.977048 4.496711 10.377753 0.000000 11 C 2.495734 4.453950 5.940444 10.049258 1.562114 12 C 3.572132 2.427748 3.608916 10.413383 1.547190 13 C 4.671335 3.429731 4.406440 11.823727 1.534946 14 C 3.026194 5.383268 7.023659 10.101603 2.552795 15 C 1.298282 4.885699 6.491727 8.871441 2.557647 16 C 5.520284 4.317767 4.685511 12.922315 2.577854 17 C 5.500908 3.715880 4.726742 12.221269 2.547954 18 C 1.377132 5.978662 7.745899 6.865814 4.439987 19 C 6.851426 5.242425 5.237052 14.220965 3.867930 20 C 6.836284 4.745259 5.271522 13.576256 3.843997 21 C 6.044657 2.198828 1.323664 12.247141 3.601480 22 C 2.314770 6.469539 7.942151 7.775790 4.816619 23 C 7.396605 5.396136 5.489027 14.495846 4.333133 24 C 2.453282 6.687170 8.585919 5.395853 5.547539 25 C 6.385963 1.323863 1.353265 11.692808 4.126127 26 C 3.742603 7.872532 9.661909 4.833290 6.838609 27 C 2.829729 6.479382 8.556766 4.834927 5.603305 28 C 4.877280 8.726198 10.581628 3.511039 7.936235 29 C 4.214799 7.487976 9.579159 3.512349 6.895661 30 C 5.071726 8.559084 10.548549 2.592227 7.966556 31 C 6.466767 9.688244 11.681968 1.163154 9.283704 32 H 3.329289 4.970224 6.099054 10.939342 2.143985 33 H 2.948747 2.729663 4.163828 9.434511 2.159657 34 H 4.053972 3.303134 3.920776 11.096524 2.194146 35 H 2.796398 5.287519 7.167977 9.317772 2.829622 36 H 4.063784 5.511548 6.980250 11.066118 2.767633 37 H 3.259907 6.387387 7.983727 10.146395 3.502009 38 H 3.780649 1.922232 4.052880 9.703670 1.934575 39 H 5.274465 3.561418 4.960381 11.521220 2.707764 40 H 7.582370 6.077863 5.792588 15.058930 4.730841 41 H 7.579159 5.321625 5.858326 13.988591 4.713542 42 H 6.398600 3.228135 2.151957 12.858524 4.010008 43 H 3.358553 7.328382 8.684111 7.747402 5.835977 44 H 7.088651 2.103300 2.149718 11.848003 4.960853 45 H 4.105540 8.291555 9.925869 5.634618 7.133329 46 H 2.448978 5.729350 7.888849 5.654831 4.817654 47 H 5.843879 9.679227 11.459564 3.492528 8.917029 48 H 4.844331 7.618697 9.768760 3.494995 7.219985 11 12 13 14 15 11 C 0.000000 12 C 2.546300 0.000000 13 C 2.526045 2.530188 0.000000 14 C 1.531110 3.904615 3.074226 0.000000 15 C 1.505607 2.905924 3.874033 2.487159 0.000000 16 C 3.159511 3.103883 1.395666 3.826166 4.488550 17 C 3.570461 3.640549 1.396977 3.631310 4.919932 18 C 3.675136 4.444336 5.910697 4.279235 2.220593 19 C 4.439378 4.407051 2.451726 4.845357 5.826578 20 C 4.744851 4.806823 2.442412 4.686343 6.172322 21 C 4.905671 2.534670 3.622863 6.123247 5.434778 22 C 3.914573 4.582526 6.195407 4.755957 2.439104 23 C 5.072492 5.090713 2.798307 5.184148 6.529472 24 C 4.940160 5.562127 7.046539 5.332164 3.583810 25 C 5.643333 3.477809 4.237187 6.571623 6.145154 26 C 6.170194 6.706719 8.343827 6.602937 4.730523 27 C 5.220169 5.803008 7.057182 5.382845 4.120838 28 C 7.361665 7.831590 9.446760 7.679203 5.977932 29 C 6.582465 7.070244 8.327125 6.654275 5.506453 30 C 7.544574 7.995867 9.445226 7.707028 6.308046 31 C 8.919144 9.316976 10.744175 9.013537 7.718811 32 H 1.094454 2.819291 2.630650 2.151226 2.108062 33 H 2.795799 1.093027 3.466090 4.144776 2.573907 34 H 2.766393 1.089944 2.829738 4.236683 3.123832 35 H 2.165625 4.182853 3.546526 1.090894 2.744530 36 H 2.172355 4.240894 2.701686 1.093034 3.442443 37 H 2.164633 4.702859 4.014926 1.093170 2.718670 38 H 3.221675 2.407788 2.738766 3.781687 3.748389 39 H 3.759340 3.872285 2.130021 3.642197 4.947339 40 H 5.149781 5.091680 3.427609 5.621771 6.465919 41 H 5.628650 5.714324 3.427583 5.392771 7.030707 42 H 5.097190 2.875231 3.927426 6.401276 5.621034 43 H 4.949021 5.460762 7.196956 5.796541 3.499199 44 H 6.490785 4.460782 5.037027 7.286890 6.981568 45 H 6.356702 6.889937 8.613572 6.905980 4.861101 46 H 4.566746 5.196073 6.208566 4.627569 3.712011 47 H 8.301391 8.737833 10.432147 8.652183 6.875124 48 H 7.045669 7.497071 8.574496 6.986629 6.137042 16 17 18 19 20 16 C 0.000000 17 C 2.371542 0.000000 18 C 6.642514 6.823165 0.000000 19 C 1.385283 2.783495 8.001874 0.000000 20 C 2.758771 1.391656 8.157597 2.425215 0.000000 21 C 3.763458 4.302447 6.818696 4.525061 4.989018 22 C 6.658776 7.299757 1.373667 8.010873 8.564621 23 C 2.368895 2.386613 8.651713 1.387186 1.386332 24 C 7.916588 7.803497 1.470203 9.268297 9.172158 25 C 4.904438 4.347102 7.241687 5.578479 5.081214 26 C 9.131227 9.163493 2.511174 10.496695 10.528415 27 C 8.113949 7.582025 2.481417 9.416827 8.954410 28 C 10.326304 10.157500 3.780484 11.684537 11.535639 29 C 9.434979 8.750611 3.761473 10.720802 10.112683 30 C 10.468703 9.978680 4.273617 11.792602 11.353196 31 C 11.813979 11.196242 5.702669 13.123519 12.561154 32 H 2.737018 3.850565 4.308408 3.966348 4.816998 33 H 4.139013 4.492615 3.617351 5.471536 5.749455 34 H 2.892994 4.125026 4.780772 4.170587 5.119998 35 H 4.560380 3.846186 4.093015 5.580118 4.997560 36 H 3.364647 3.003813 5.346060 4.146158 3.846535 37 H 4.539874 4.632145 4.297100 5.501323 5.577014 38 H 4.026499 2.910351 4.928972 5.083157 4.230904 39 H 3.351807 1.084134 6.616466 3.867558 2.149216 40 H 2.153115 3.866832 8.651797 1.083391 3.411335 41 H 3.842799 2.165861 8.927581 3.400950 1.084110 42 H 3.689572 4.790799 7.094539 4.377966 5.355516 43 H 7.576946 8.339145 2.219779 8.918057 9.590536 44 H 5.793022 4.900350 7.945197 6.363971 5.541711 45 H 9.256325 9.556447 2.744737 10.623748 10.895108 46 H 7.349024 6.620072 2.667998 8.607492 7.981513 47 H 11.258926 11.188613 4.656461 12.625703 12.565300 48 H 9.772983 8.831272 4.629087 11.004472 10.160619 21 22 23 24 25 21 C 0.000000 22 C 6.877342 0.000000 23 C 5.064335 8.851318 0.000000 24 C 7.804564 2.539276 9.806042 0.000000 25 C 2.089746 7.663293 5.632059 7.925733 0.000000 26 C 8.866281 3.030000 11.109151 1.403272 9.061355 27 C 7.942386 3.775210 9.763684 1.402796 7.705690 28 C 9.896537 4.413030 12.213487 2.425515 9.877142 29 C 9.075099 4.957788 10.998299 2.425902 8.644923 30 C 9.996250 5.220139 12.169203 2.803627 9.692301 31 C 11.218906 6.625570 13.439756 4.232700 10.763922 32 H 4.947299 4.213462 4.837695 5.688276 6.038096 33 H 3.204382 3.824163 6.132734 4.638142 3.870106 34 H 2.648598 4.604584 5.111366 6.040737 4.137528 35 H 6.400332 4.865813 5.736288 4.895785 6.519693 36 H 6.148286 5.780513 4.324329 6.396009 6.579039 37 H 7.005705 4.632222 5.937757 5.357949 7.590597 38 H 3.676664 5.668596 5.133144 5.615745 3.141695 39 H 4.685584 7.284162 3.373887 7.427693 4.286602 40 H 5.036943 8.509777 2.162402 9.982071 6.326711 41 H 5.773595 9.438025 2.144929 9.846284 5.548115 42 H 1.081180 6.946559 5.153709 8.196473 3.149304 43 H 7.614336 1.080618 9.822163 2.948852 8.469275 44 H 3.135286 8.481662 6.225626 8.487570 1.081422 45 H 9.037627 2.734559 11.353892 2.164634 9.460203 46 H 7.320489 4.038067 8.856688 2.146515 6.975315 47 H 10.760049 5.074072 13.204872 3.408826 10.801395 48 H 9.386129 5.899191 11.150239 3.409367 8.726202 26 27 28 29 30 26 C 0.000000 27 C 2.414454 0.000000 28 C 1.385079 2.788951 0.000000 29 C 2.789176 1.385997 2.426702 0.000000 30 C 2.412600 2.412388 1.402919 1.401862 0.000000 31 C 3.718684 3.719656 2.453043 2.453592 1.429073 32 H 6.808355 6.141125 8.076275 7.520275 8.393376 33 H 5.730990 4.930658 6.828163 6.169539 7.022348 34 H 7.077426 6.488009 8.293539 7.795200 8.616215 35 H 6.226944 4.692725 7.168634 5.878483 7.024503 36 H 7.684733 6.369816 8.744906 7.609682 8.717656 37 H 6.507746 5.561770 7.607835 6.812410 7.746154 38 H 6.947583 5.257092 7.799073 6.332657 7.536308 39 H 8.817285 7.026801 9.703447 8.102939 9.390778 40 H 11.151423 10.239392 12.388241 11.570767 12.586359 41 H 11.227529 9.498723 12.162200 10.579327 11.872487 42 H 9.189494 8.496694 10.300501 9.685604 10.531635 43 H 2.924097 4.320647 4.259427 5.321589 5.301384 44 H 9.622083 8.116233 10.325340 8.932450 10.013340 45 H 1.085036 3.404231 2.131083 3.874101 3.389315 46 H 3.392967 1.084237 3.873109 2.148207 3.399001 47 H 2.147351 3.873713 1.084774 3.409157 2.158765 48 H 3.874041 2.148536 3.409297 1.084875 2.157698 31 32 33 34 35 31 C 0.000000 32 H 9.793903 0.000000 33 H 8.338775 3.258354 0.000000 34 H 9.976535 2.610001 1.779648 0.000000 35 H 8.266836 3.059422 4.252310 4.742861 0.000000 36 H 9.997360 2.498841 4.713649 4.531664 1.776371 37 H 9.056230 2.476767 4.851481 4.878693 1.774373 38 H 8.702375 4.034641 2.591928 3.459412 3.481983 39 H 10.539597 4.308851 4.528760 4.582973 3.537953 40 H 13.944035 4.492935 6.149286 4.651354 6.451465 41 H 13.017677 5.795869 6.602989 6.120227 5.557865 42 H 11.800740 4.909800 3.590135 2.549696 6.835389 43 H 6.636209 5.146698 4.665319 5.386319 5.922404 44 H 10.987015 6.969788 4.763838 5.189676 7.115402 45 H 4.582153 6.839946 5.934877 7.098487 6.689964 46 H 4.598867 5.573502 4.441829 5.980189 3.839046 47 H 2.674755 8.954144 7.717233 9.134105 8.186874 48 H 2.675798 8.049632 6.659686 8.318126 6.097370 36 37 38 39 40 36 H 0.000000 37 H 1.772680 0.000000 38 H 3.985064 4.816594 0.000000 39 H 3.154371 4.699370 2.423504 0.000000 40 H 4.951487 6.148198 6.060842 4.950856 0.000000 41 H 4.514178 6.282129 4.780333 2.500476 4.299630 42 H 6.413517 7.182227 4.507152 5.350417 4.670668 43 H 6.816146 5.593239 6.663327 8.345094 9.348658 44 H 7.263580 8.336893 3.666811 4.674678 7.147135 45 H 7.993007 6.715956 7.474544 9.322211 11.189353 46 H 5.541816 4.954492 4.344931 6.008296 9.482850 47 H 9.729397 8.519429 8.829946 10.761203 13.291333 48 H 7.857517 7.228627 6.418201 8.077388 11.912561 41 42 43 44 45 41 H 0.000000 42 H 6.229632 0.000000 43 H 10.483174 7.611306 0.000000 44 H 5.820297 4.166167 9.289561 0.000000 45 H 11.665483 9.238044 2.264525 10.103949 0.000000 46 H 8.479475 7.939752 4.790269 7.360827 4.296743 47 H 13.213482 11.116533 4.709810 11.256786 2.454277 48 H 10.523214 10.086729 6.342885 8.893326 4.958940 46 47 48 46 H 0.000000 47 H 4.957879 0.000000 48 H 2.481420 4.304602 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741588 0.0625941 0.0595598 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.8976243577 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000260 -0.000294 0.000719 Rot= 1.000000 0.000037 -0.000016 0.000016 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= 42322608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2974. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3466 3169. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2974. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2288 79. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531270 A.U. after 8 cycles NFock= 8 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 0.000011656 0.000006597 0.000021758 2 9 -0.000026646 -0.000005850 0.000015341 3 9 0.000034956 0.000004186 0.000006289 4 8 0.000055577 -0.000040330 0.000032853 5 7 -0.000066733 -0.000041062 -0.000138062 6 7 -0.000047082 0.000032554 -0.000012876 7 7 0.000066415 0.000018972 -0.000004210 8 7 -0.000013741 0.000001222 0.000053070 9 7 0.000036287 0.000020242 -0.000003704 10 6 -0.000017541 0.000074707 -0.000036413 11 6 0.000010475 -0.000074015 0.000034982 12 6 0.000048836 0.000034932 0.000045830 13 6 -0.000003723 -0.000022008 -0.000006932 14 6 -0.000001160 -0.000022002 -0.000031671 15 6 -0.000011788 -0.000028297 -0.000009097 16 6 -0.000058945 -0.000006716 -0.000009491 17 6 -0.000040607 0.000004536 -0.000039580 18 6 0.000013959 -0.000032322 0.000036272 19 6 0.000062357 -0.000001785 0.000059336 20 6 0.000026828 0.000013556 -0.000002311 21 6 0.000000225 0.000075978 0.000089585 22 6 0.000008096 0.000002644 -0.000023883 23 6 -0.000056840 0.000002199 -0.000033380 24 6 0.000014147 -0.000010985 0.000041777 25 6 -0.000013576 -0.000068664 0.000013054 26 6 0.000035522 -0.000003984 0.000047328 27 6 0.000034789 0.000038536 -0.000127888 28 6 0.000009674 -0.000026023 0.000071912 29 6 -0.000047914 0.000004465 -0.000037576 30 6 0.000015419 0.000021945 -0.000026575 31 6 -0.000091182 -0.000039606 0.000012416 32 1 0.000040363 0.000032166 -0.000029237 33 1 -0.000008375 0.000014007 0.000020004 34 1 -0.000004214 0.000007351 -0.000029847 35 1 0.000000901 -0.000005110 -0.000010380 36 1 0.000012766 0.000006194 0.000005278 37 1 -0.000013558 0.000012636 -0.000000313 38 1 -0.000026912 0.000015853 0.000021396 39 1 -0.000006836 0.000001612 0.000001254 40 1 -0.000012919 -0.000005251 0.000005312 41 1 -0.000009367 0.000002761 -0.000014750 42 1 0.000001244 -0.000007174 -0.000012843 43 1 0.000013590 -0.000010148 0.000004535 44 1 0.000006329 -0.000014916 0.000003547 45 1 0.000006423 0.000010904 -0.000006585 46 1 0.000028870 0.000006595 0.000004575 47 1 -0.000003309 -0.000006910 0.000016046 48 1 -0.000012733 0.000005812 -0.000016148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138062 RMS 0.000034113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116714 RMS 0.000022804 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= -1.78D-06 DEPred=-1.88D-06 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 5.5572D-01 4.4178D-02 Trust test= 9.48D-01 RLast= 1.47D-02 DXMaxT set to 3.30D-01 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00343 0.00411 0.00504 0.00696 0.00745 Eigenvalues --- 0.00971 0.01140 0.01266 0.01484 0.01645 Eigenvalues --- 0.01685 0.01694 0.01701 0.01784 0.01834 Eigenvalues --- 0.01972 0.02062 0.02065 0.02128 0.02135 Eigenvalues --- 0.02156 0.02170 0.02171 0.02173 0.02181 Eigenvalues --- 0.02204 0.02209 0.02226 0.02235 0.02261 Eigenvalues --- 0.02263 0.02273 0.02380 0.02496 0.02510 Eigenvalues --- 0.02553 0.02755 0.02892 0.03845 0.04822 Eigenvalues --- 0.04893 0.05255 0.05523 0.05605 0.05687 Eigenvalues --- 0.05821 0.06652 0.07508 0.09321 0.12796 Eigenvalues --- 0.14316 0.15954 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16007 0.16017 0.16074 0.16248 0.16847 Eigenvalues --- 0.17265 0.18686 0.19086 0.21893 0.22251 Eigenvalues --- 0.22483 0.23007 0.23263 0.23624 0.24028 Eigenvalues --- 0.24147 0.24454 0.24704 0.24944 0.24991 Eigenvalues --- 0.25000 0.25000 0.25097 0.25161 0.25692 Eigenvalues --- 0.26702 0.27352 0.28666 0.29145 0.29735 Eigenvalues --- 0.30440 0.31793 0.33026 0.33416 0.34425 Eigenvalues --- 0.34449 0.34485 0.34598 0.34786 0.35052 Eigenvalues --- 0.35305 0.35391 0.35402 0.35473 0.35487 Eigenvalues --- 0.35533 0.35612 0.35739 0.35840 0.35958 Eigenvalues --- 0.36168 0.39659 0.41162 0.41589 0.42263 Eigenvalues --- 0.42845 0.42930 0.44884 0.45528 0.46094 Eigenvalues --- 0.46439 0.46635 0.47279 0.47498 0.47561 Eigenvalues --- 0.47712 0.48042 0.48453 0.49348 0.52110 Eigenvalues --- 0.52724 0.53152 0.55167 0.56477 0.60058 Eigenvalues --- 0.62856 0.65279 1.26073 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.11996439D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.66947 -0.24420 -0.18968 -0.15089 -0.00328 RFO-DIIS coefs: -0.03128 -0.05015 Iteration 1 RMS(Cart)= 0.00294254 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000454 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30857 0.00002 -0.00044 0.00034 -0.00010 3.30847 R2 3.23683 0.00000 0.00010 0.00000 0.00011 3.23694 R3 2.55666 0.00001 -0.00009 0.00010 0.00001 2.55667 R4 2.53288 -0.00004 0.00011 -0.00019 -0.00007 2.53281 R5 2.65517 -0.00004 0.00025 -0.00026 -0.00001 2.65516 R6 1.84660 0.00002 0.00009 -0.00003 0.00006 1.84666 R7 2.55352 -0.00003 0.00015 -0.00013 0.00002 2.55354 R8 2.73880 -0.00001 0.00026 -0.00026 -0.00000 2.73879 R9 2.53704 0.00005 -0.00020 0.00023 0.00004 2.53707 R10 2.45340 0.00001 0.00003 -0.00004 -0.00001 2.45339 R11 2.60240 0.00005 -0.00016 0.00018 0.00002 2.60242 R12 2.50174 -0.00001 0.00000 -0.00003 -0.00003 2.50171 R13 2.50136 -0.00005 0.00012 -0.00020 -0.00008 2.50128 R14 2.55730 0.00004 -0.00016 0.00015 -0.00000 2.55730 R15 2.19804 0.00004 -0.00006 0.00005 -0.00001 2.19803 R16 2.95197 0.00007 -0.00014 0.00040 0.00026 2.95223 R17 2.92377 0.00003 -0.00007 0.00006 -0.00001 2.92376 R18 2.90063 0.00009 -0.00030 0.00055 0.00025 2.90087 R19 2.89338 0.00003 -0.00009 0.00022 0.00013 2.89350 R20 2.84519 0.00002 0.00007 0.00001 0.00008 2.84527 R21 2.06822 -0.00006 0.00014 -0.00022 -0.00009 2.06813 R22 2.06552 -0.00000 0.00001 0.00000 0.00001 2.06554 R23 2.05970 -0.00003 0.00012 -0.00015 -0.00003 2.05967 R24 2.63743 0.00006 0.00002 0.00014 0.00015 2.63758 R25 2.63990 0.00006 -0.00024 0.00025 0.00002 2.63992 R26 2.06149 0.00000 -0.00007 0.00005 -0.00002 2.06147 R27 2.06553 -0.00002 0.00007 -0.00010 -0.00003 2.06550 R28 2.06579 -0.00001 0.00004 -0.00007 -0.00003 2.06576 R29 2.61781 -0.00004 0.00002 -0.00011 -0.00009 2.61772 R30 2.62985 -0.00001 0.00012 -0.00010 0.00003 2.62987 R31 2.04872 -0.00000 0.00002 -0.00002 -0.00000 2.04872 R32 2.59585 -0.00002 0.00006 -0.00008 -0.00002 2.59583 R33 2.77828 0.00003 -0.00001 0.00011 0.00011 2.77839 R34 2.62140 0.00004 -0.00003 0.00013 0.00009 2.62150 R35 2.04731 0.00001 -0.00003 0.00006 0.00003 2.04734 R36 2.61979 0.00001 -0.00012 0.00008 -0.00004 2.61975 R37 2.04867 0.00002 -0.00005 0.00008 0.00003 2.04870 R38 2.04313 -0.00001 0.00007 -0.00006 0.00001 2.04314 R39 2.04207 0.00001 -0.00004 0.00006 0.00003 2.04210 R40 2.65180 0.00004 -0.00008 0.00011 0.00003 2.65183 R41 2.65090 0.00012 -0.00021 0.00040 0.00019 2.65109 R42 2.04359 -0.00001 0.00005 -0.00006 -0.00000 2.04359 R43 2.61742 -0.00004 -0.00001 -0.00011 -0.00012 2.61730 R44 2.05042 -0.00001 0.00007 -0.00005 0.00002 2.05045 R45 2.61915 -0.00006 0.00011 -0.00020 -0.00009 2.61907 R46 2.04891 -0.00003 0.00006 -0.00011 -0.00006 2.04885 R47 2.65113 0.00008 -0.00011 0.00025 0.00014 2.65127 R48 2.04993 0.00001 0.00001 0.00003 0.00003 2.04996 R49 2.64914 0.00004 -0.00012 0.00014 0.00002 2.64915 R50 2.05012 0.00002 -0.00001 0.00006 0.00006 2.05017 R51 2.70056 -0.00006 0.00016 -0.00022 -0.00007 2.70049 A1 1.56246 0.00001 0.00010 -0.00003 0.00007 1.56253 A2 1.87157 -0.00006 -0.00001 -0.00045 -0.00046 1.87111 A3 2.09709 0.00000 0.00039 -0.00029 0.00010 2.09719 A4 1.90978 0.00004 -0.00021 0.00037 0.00016 1.90994 A5 2.27573 -0.00004 -0.00014 -0.00006 -0.00020 2.27553 A6 1.95763 -0.00000 0.00006 0.00003 0.00009 1.95772 A7 1.79311 -0.00005 0.00042 -0.00052 -0.00009 1.79302 A8 1.79131 -0.00003 0.00041 -0.00025 0.00016 1.79147 A9 1.87362 -0.00002 0.00002 -0.00014 -0.00012 1.87350 A10 1.90506 -0.00002 0.00003 -0.00049 -0.00047 1.90460 A11 1.93180 0.00001 0.00010 0.00006 0.00016 1.93196 A12 1.91907 0.00002 0.00041 -0.00018 0.00022 1.91929 A13 1.90757 0.00000 -0.00032 0.00041 0.00009 1.90766 A14 1.92603 0.00000 -0.00023 0.00033 0.00010 1.92613 A15 1.94135 -0.00000 -0.00023 0.00024 0.00001 1.94136 A16 1.97143 0.00001 0.00022 -0.00016 0.00006 1.97149 A17 1.85497 -0.00001 0.00023 -0.00028 -0.00005 1.85492 A18 1.91938 -0.00000 0.00017 -0.00005 0.00012 1.91951 A19 1.90068 0.00001 -0.00022 0.00027 0.00004 1.90072 A20 1.87248 -0.00000 -0.00018 -0.00002 -0.00021 1.87228 A21 1.94728 -0.00000 0.00023 -0.00036 -0.00013 1.94714 A22 1.89243 -0.00000 0.00017 -0.00011 0.00006 1.89249 A23 1.87757 -0.00001 -0.00022 0.00010 -0.00011 1.87746 A24 1.89443 0.00001 -0.00006 0.00009 0.00003 1.89447 A25 1.94490 0.00001 -0.00014 0.00020 0.00006 1.94495 A26 1.90629 -0.00000 0.00003 0.00007 0.00010 1.90639 A27 2.14894 0.00004 -0.00042 0.00038 -0.00004 2.14890 A28 2.10525 -0.00001 0.00024 -0.00018 0.00006 2.10531 A29 2.02898 -0.00003 0.00018 -0.00020 -0.00002 2.02896 A30 1.92402 0.00002 -0.00019 0.00016 -0.00002 1.92400 A31 1.93112 -0.00001 -0.00002 -0.00000 -0.00003 1.93109 A32 1.92031 -0.00001 0.00010 -0.00011 -0.00001 1.92030 A33 1.89989 -0.00000 -0.00000 0.00001 0.00001 1.89990 A34 1.89657 0.00000 0.00006 0.00001 0.00006 1.89664 A35 1.89120 0.00000 0.00006 -0.00007 -0.00001 1.89119 A36 1.98160 -0.00001 -0.00001 -0.00007 -0.00008 1.98153 A37 2.10892 0.00002 0.00006 0.00009 0.00015 2.10907 A38 2.19231 -0.00001 -0.00005 -0.00002 -0.00007 2.19224 A39 2.08292 0.00003 -0.00013 0.00022 0.00009 2.08301 A40 2.04173 -0.00004 0.00027 -0.00033 -0.00006 2.04167 A41 2.15854 0.00001 -0.00014 0.00011 -0.00003 2.15851 A42 2.13437 0.00001 -0.00008 0.00011 0.00003 2.13439 A43 2.05503 -0.00000 0.00008 -0.00011 -0.00003 2.05500 A44 2.09376 -0.00001 0.00000 0.00000 0.00001 2.09376 A45 2.00007 -0.00000 -0.00001 -0.00001 -0.00002 2.00005 A46 2.07622 0.00005 -0.00012 0.00025 0.00013 2.07635 A47 2.20688 -0.00005 0.00013 -0.00024 -0.00011 2.20678 A48 2.04893 0.00000 -0.00000 0.00003 0.00003 2.04896 A49 2.11077 0.00000 -0.00001 0.00006 0.00005 2.11081 A50 2.12349 -0.00001 0.00001 -0.00009 -0.00008 2.12342 A51 2.06708 -0.00000 -0.00002 0.00001 -0.00002 2.06706 A52 2.12149 0.00001 -0.00005 0.00008 0.00003 2.12152 A53 2.09462 -0.00000 0.00007 -0.00009 -0.00002 2.09460 A54 1.92782 -0.00001 -0.00010 -0.00009 -0.00020 1.92762 A55 2.14429 0.00000 0.00018 -0.00004 0.00014 2.14444 A56 2.21105 0.00001 -0.00008 0.00014 0.00006 2.21110 A57 1.92299 0.00001 -0.00015 0.00008 -0.00007 1.92292 A58 2.10680 0.00000 0.00006 0.00002 0.00009 2.10688 A59 2.25338 -0.00001 0.00009 -0.00010 -0.00001 2.25336 A60 2.06923 0.00000 -0.00010 0.00006 -0.00003 2.06919 A61 2.08548 -0.00000 0.00003 -0.00000 0.00003 2.08551 A62 2.12847 0.00000 0.00007 -0.00006 0.00001 2.12848 A63 2.12610 -0.00006 0.00022 -0.00037 -0.00015 2.12595 A64 2.08482 0.00004 -0.00011 0.00020 0.00009 2.08491 A65 2.07227 0.00002 -0.00011 0.00017 0.00006 2.07233 A66 2.00272 0.00005 -0.00052 0.00049 -0.00003 2.00269 A67 2.12291 -0.00004 0.00030 -0.00036 -0.00007 2.12285 A68 2.15754 -0.00001 0.00023 -0.00013 0.00009 2.15763 A69 2.10987 -0.00002 0.00006 -0.00011 -0.00005 2.10982 A70 2.10069 0.00002 -0.00003 0.00009 0.00007 2.10075 A71 2.07260 0.00000 -0.00003 0.00001 -0.00002 2.07258 A72 2.10988 -0.00000 0.00000 -0.00004 -0.00003 2.10984 A73 2.07295 0.00001 -0.00005 0.00008 0.00003 2.07298 A74 2.10036 -0.00001 0.00005 -0.00004 0.00001 2.10037 A75 2.09168 -0.00002 0.00014 -0.00014 -0.00001 2.09168 A76 2.09957 -0.00001 0.00004 -0.00008 -0.00004 2.09953 A77 2.09193 0.00003 -0.00017 0.00022 0.00004 2.09197 A78 2.09156 -0.00003 0.00017 -0.00021 -0.00004 2.09152 A79 2.10002 0.00000 -0.00004 0.00001 -0.00003 2.10000 A80 2.09161 0.00003 -0.00013 0.00020 0.00007 2.09167 A81 2.09111 0.00005 -0.00025 0.00032 0.00006 2.09117 A82 2.09500 -0.00002 0.00013 -0.00015 -0.00002 2.09499 A83 2.09707 -0.00003 0.00012 -0.00017 -0.00004 2.09703 A84 3.14126 -0.00002 0.00018 -0.00153 -0.00135 3.13990 A85 3.14144 -0.00002 0.00021 -0.00123 -0.00102 3.14042 D1 0.00672 -0.00001 0.00011 -0.00043 -0.00032 0.00641 D2 3.12116 -0.00000 0.00024 -0.00033 -0.00009 3.12106 D3 -0.00444 0.00000 0.00015 0.00004 0.00019 -0.00425 D4 3.13151 0.00001 0.00025 0.00029 0.00053 3.13204 D5 -2.79489 -0.00000 -0.00351 0.00127 -0.00224 -2.79713 D6 -0.71544 -0.00000 -0.00299 0.00070 -0.00229 -0.71774 D7 1.40769 -0.00001 -0.00319 0.00082 -0.00237 1.40532 D8 3.10908 -0.00001 0.00096 -0.00011 0.00085 3.10993 D9 0.00045 -0.00003 -0.00015 -0.00075 -0.00090 -0.00045 D10 -0.98960 0.00000 0.00238 0.00028 0.00267 -0.98693 D11 1.09579 0.00001 0.00256 0.00011 0.00267 1.09846 D12 -3.12779 0.00000 0.00256 0.00019 0.00276 -3.12503 D13 2.11117 0.00003 0.00375 0.00108 0.00484 2.11601 D14 -2.08663 0.00004 0.00393 0.00091 0.00484 -2.08179 D15 -0.02702 0.00003 0.00393 0.00099 0.00492 -0.02209 D16 -0.00554 0.00002 0.00026 0.00039 0.00066 -0.00488 D17 -3.13930 0.00001 -0.00005 0.00028 0.00023 -3.13907 D18 -3.10971 -0.00001 -0.00101 -0.00033 -0.00133 -3.11104 D19 0.03972 -0.00002 -0.00132 -0.00044 -0.00176 0.03796 D20 -0.00698 0.00001 -0.00034 0.00069 0.00035 -0.00663 D21 -3.11989 0.00001 -0.00048 0.00058 0.00011 -3.11978 D22 0.00350 -0.00001 0.00047 -0.00067 -0.00020 0.00330 D23 -3.13347 -0.00001 -0.00004 -0.00029 -0.00033 -3.13380 D24 0.00481 0.00003 -0.00001 0.00089 0.00088 0.00569 D25 -3.14158 0.00001 0.00009 0.00029 0.00038 -3.14120 D26 0.00786 -0.00000 -0.00024 0.00014 -0.00010 0.00775 D27 3.14125 0.00001 0.00008 0.00026 0.00034 3.14159 D28 -0.00801 -0.00002 0.00016 -0.00067 -0.00051 -0.00853 D29 3.13848 0.00000 0.00006 -0.00005 0.00001 3.13849 D30 -0.91448 -0.00002 -0.00090 -0.00023 -0.00114 -0.91562 D31 1.25372 -0.00002 -0.00069 -0.00023 -0.00092 1.25280 D32 -2.98082 -0.00002 -0.00065 -0.00052 -0.00117 -2.98199 D33 -2.98491 0.00000 -0.00118 0.00054 -0.00063 -2.98555 D34 -0.81671 0.00001 -0.00096 0.00055 -0.00042 -0.81713 D35 1.23193 0.00000 -0.00092 0.00025 -0.00066 1.23127 D36 1.18161 -0.00001 -0.00095 -0.00001 -0.00096 1.18065 D37 -2.93338 -0.00001 -0.00074 -0.00001 -0.00074 -2.93412 D38 -0.88473 -0.00001 -0.00069 -0.00030 -0.00099 -0.88572 D39 1.15970 0.00002 0.00054 0.00014 0.00068 1.16038 D40 -0.92451 0.00002 0.00023 0.00044 0.00066 -0.92384 D41 -3.02440 0.00001 0.00032 0.00016 0.00048 -3.02392 D42 -3.07250 -0.00000 0.00082 -0.00042 0.00039 -3.07211 D43 1.12648 -0.00000 0.00050 -0.00013 0.00038 1.12686 D44 -0.97341 -0.00001 0.00060 -0.00040 0.00019 -0.97322 D45 -0.96693 0.00001 0.00054 0.00018 0.00072 -0.96621 D46 -3.05113 0.00001 0.00022 0.00048 0.00070 -3.05043 D47 1.13216 0.00000 0.00032 0.00020 0.00052 1.13268 D48 -3.09464 0.00001 -0.00037 0.00053 0.00016 -3.09449 D49 0.05332 0.00000 -0.00006 -0.00008 -0.00015 0.05318 D50 1.12854 0.00002 -0.00026 0.00041 0.00015 1.12869 D51 -2.00667 0.00001 0.00005 -0.00020 -0.00015 -2.00683 D52 -0.98390 -0.00001 -0.00042 0.00017 -0.00025 -0.98415 D53 2.16407 -0.00001 -0.00011 -0.00044 -0.00056 2.16351 D54 1.12598 0.00001 0.00043 0.00035 0.00078 1.12676 D55 -0.97652 0.00000 0.00057 0.00023 0.00080 -0.97572 D56 -3.06577 0.00001 0.00045 0.00039 0.00084 -3.06494 D57 -1.07138 -0.00000 0.00019 0.00042 0.00060 -1.07078 D58 3.10931 -0.00000 0.00033 0.00030 0.00062 3.10993 D59 1.02005 0.00000 0.00020 0.00046 0.00066 1.02071 D60 -3.11859 -0.00000 0.00044 0.00032 0.00075 -3.11784 D61 1.06209 -0.00000 0.00058 0.00020 0.00078 1.06287 D62 -1.02716 0.00001 0.00046 0.00036 0.00081 -1.02635 D63 1.93652 -0.00000 -0.00102 -0.00028 -0.00130 1.93522 D64 -1.23570 -0.00000 -0.00088 -0.00017 -0.00104 -1.23674 D65 -2.16648 -0.00000 -0.00103 -0.00011 -0.00114 -2.16762 D66 0.94448 -0.00000 -0.00089 -0.00000 -0.00089 0.94359 D67 -0.10179 -0.00000 -0.00131 0.00017 -0.00114 -0.10293 D68 3.00917 0.00000 -0.00117 0.00028 -0.00089 3.00829 D69 0.00026 -0.00000 -0.00007 -0.00013 -0.00020 0.00006 D70 -3.14053 -0.00000 -0.00001 -0.00022 -0.00023 -3.14076 D71 3.13574 0.00001 -0.00037 0.00045 0.00009 3.13582 D72 -0.00505 0.00000 -0.00031 0.00036 0.00006 -0.00499 D73 3.13988 0.00000 -0.00010 0.00028 0.00018 3.14006 D74 0.00687 0.00000 -0.00002 0.00021 0.00018 0.00706 D75 0.00424 -0.00000 0.00019 -0.00029 -0.00010 0.00414 D76 -3.12877 -0.00000 0.00027 -0.00037 -0.00010 -3.12887 D77 -3.13861 -0.00000 0.00025 -0.00028 -0.00003 -3.13864 D78 0.00306 -0.00000 0.00014 -0.00019 -0.00005 0.00301 D79 0.00219 -0.00000 0.00019 -0.00019 0.00000 0.00220 D80 -3.13932 -0.00000 0.00008 -0.00010 -0.00002 -3.13934 D81 -0.00071 0.00000 0.00003 0.00005 0.00009 -0.00063 D82 -3.14119 0.00000 -0.00009 0.00013 0.00004 -3.14115 D83 3.13211 0.00000 -0.00005 0.00013 0.00008 3.13220 D84 -0.00836 0.00000 -0.00017 0.00020 0.00004 -0.00833 D85 0.00162 0.00000 -0.00038 0.00034 -0.00004 0.00158 D86 -3.13371 -0.00000 -0.00049 0.00006 -0.00042 -3.13414 D87 3.13818 -0.00000 0.00018 -0.00008 0.00010 3.13828 D88 0.00285 -0.00001 0.00007 -0.00035 -0.00029 0.00256 D89 -3.03539 -0.00002 -0.00201 -0.00094 -0.00295 -3.03834 D90 0.10679 -0.00002 -0.00191 -0.00093 -0.00284 0.10395 D91 0.11144 -0.00002 -0.00259 -0.00050 -0.00309 0.10834 D92 -3.02958 -0.00002 -0.00249 -0.00049 -0.00298 -3.03255 D93 -3.14150 -0.00000 0.00014 -0.00012 0.00002 -3.14148 D94 0.00171 -0.00000 0.00005 -0.00007 -0.00002 0.00169 D95 0.00001 -0.00000 0.00026 -0.00021 0.00005 0.00005 D96 -3.13996 -0.00000 0.00017 -0.00017 -0.00000 -3.13996 D97 3.14081 0.00000 -0.00025 0.00018 -0.00007 3.14075 D98 -0.00242 0.00000 -0.00016 0.00014 -0.00002 -0.00244 D99 -0.00188 0.00000 -0.00013 0.00011 -0.00002 -0.00190 D100 3.13808 -0.00000 -0.00004 0.00007 0.00003 3.13810 D101 -3.13586 -0.00000 -0.00002 -0.00008 -0.00010 -3.13596 D102 0.01395 -0.00000 -0.00012 -0.00019 -0.00031 0.01364 D103 0.00516 -0.00000 -0.00012 -0.00009 -0.00021 0.00494 D104 -3.12822 -0.00001 -0.00022 -0.00020 -0.00042 -3.12865 D105 3.13689 0.00000 -0.00002 0.00009 0.00007 3.13696 D106 -0.00269 0.00000 0.00001 0.00005 0.00006 -0.00263 D107 -0.00414 0.00000 0.00008 0.00010 0.00018 -0.00396 D108 3.13947 0.00000 0.00010 0.00006 0.00017 3.13963 D109 -0.00267 0.00000 0.00009 0.00001 0.00010 -0.00257 D110 -3.14031 -0.00000 -0.00001 -0.00001 -0.00002 -3.14033 D111 3.13085 0.00000 0.00018 0.00013 0.00031 3.13115 D112 -0.00680 0.00000 0.00009 0.00010 0.00019 -0.00661 D113 0.00065 -0.00000 -0.00000 -0.00004 -0.00004 0.00060 D114 -3.13964 -0.00000 -0.00002 -0.00003 -0.00005 -3.13969 D115 3.14020 -0.00000 -0.00002 -0.00000 -0.00003 3.14017 D116 -0.00010 -0.00000 -0.00004 0.00002 -0.00003 -0.00012 D117 -0.00092 0.00000 -0.00000 0.00005 0.00004 -0.00087 D118 -3.14090 0.00000 -0.00006 0.00002 -0.00004 -3.14095 D119 3.13674 0.00000 0.00009 0.00008 0.00016 3.13691 D120 -0.00324 0.00000 0.00003 0.00005 0.00008 -0.00317 D121 0.00192 -0.00000 -0.00004 -0.00003 -0.00007 0.00185 D122 -3.14128 0.00000 0.00002 -0.00000 0.00002 -3.14127 D123 -3.14097 -0.00000 -0.00002 -0.00005 -0.00007 -3.14104 D124 -0.00098 -0.00000 0.00004 -0.00002 0.00002 -0.00097 Item Value Threshold Converged? Maximum Force 0.000117 0.000002 NO RMS Force 0.000023 0.000001 NO Maximum Displacement 0.016154 0.000006 NO RMS Displacement 0.002942 0.000004 NO Predicted change in Energy=-5.322781D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747864 -1.718493 2.574003 2 9 0 -3.568034 -1.109551 1.746919 3 9 0 -7.012653 -1.111558 -1.419732 4 8 0 -0.870630 0.266773 -1.268415 5 7 0 -2.115347 2.042789 0.706472 6 7 0 1.546304 -1.024148 0.240296 7 7 0 -1.805870 2.735245 -0.411863 8 7 0 -3.471508 3.762298 0.708196 9 7 0 8.641059 0.973218 -1.661838 10 6 0 -1.557417 -0.217838 -0.142518 11 6 0 -0.888902 -1.569896 0.264495 12 6 0 -1.425537 0.805033 1.010793 13 6 0 -3.036424 -0.462340 -0.472998 14 6 0 -0.805788 -2.528147 -0.926868 15 6 0 0.475108 -1.389943 0.876110 16 6 0 -3.968286 -0.892449 0.472914 17 6 0 -3.517944 -0.265243 -1.769478 18 6 0 2.648350 -0.974203 1.064626 19 6 0 -5.304906 -1.117500 0.187123 20 6 0 -4.850968 -0.478071 -2.107849 21 6 0 -3.110061 2.666850 1.357291 22 6 0 2.401128 -1.318958 2.371130 23 6 0 -5.723959 -0.901029 -1.117468 24 6 0 3.942741 -0.566442 0.498983 25 6 0 -2.649621 3.754378 -0.366867 26 6 0 5.126088 -0.611534 1.251889 27 6 0 4.004843 -0.118007 -0.828862 28 6 0 6.334225 -0.216507 0.701768 29 6 0 5.208310 0.278683 -1.390254 30 6 0 6.382917 0.232864 -0.626419 31 6 0 7.627400 0.640670 -1.198353 32 1 0 -1.532941 -2.012085 1.030923 33 1 0 -0.365640 1.027430 1.158717 34 1 0 -1.843401 0.415070 1.938837 35 1 0 -0.148492 -2.118781 -1.695248 36 1 0 -1.796066 -2.691748 -1.359617 37 1 0 -0.407527 -3.493518 -0.603706 38 1 0 -1.057998 1.223772 -1.331549 39 1 0 -2.811993 0.057241 -2.526434 40 1 0 -5.990939 -1.449506 0.957122 41 1 0 -5.211764 -0.321747 -3.118157 42 1 0 -3.526438 2.298424 2.284574 43 1 0 3.084204 -1.354293 3.207744 44 1 0 -2.662528 4.514359 -1.136107 45 1 0 5.110473 -0.965287 2.277533 46 1 0 3.091226 -0.084672 -1.411699 47 1 0 7.243421 -0.256395 1.292145 48 1 0 5.245514 0.625604 -2.417523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436423 0.000000 3 F 8.748938 4.679005 0.000000 4 O 4.617897 4.273464 6.296597 0.000000 5 N 5.082606 3.623545 6.201150 2.933212 0.000000 6 N 2.562383 5.332322 8.718892 3.127980 4.799074 7 N 5.939085 4.748475 6.551662 2.775195 1.351274 8 N 7.164035 4.982286 6.389230 4.784375 2.189951 9 N 9.353619 12.845992 15.793784 9.545999 11.065855 10 C 3.865976 2.899605 5.673589 1.405050 2.478408 11 C 2.834592 3.096327 6.367654 2.392383 3.840703 12 C 3.679059 2.966110 6.387225 2.406747 1.449306 13 C 5.018263 2.372662 4.138622 2.419701 2.918082 14 C 3.914776 4.097750 6.385516 2.816458 5.027545 15 C 1.750766 4.145350 7.836770 3.025674 4.303822 16 C 5.228670 1.352932 3.591419 3.737846 3.479017 17 C 6.258984 3.616686 3.612694 2.746339 3.663963 18 C 2.538510 6.255180 9.976266 4.400718 5.650073 19 C 6.534096 2.334471 2.344871 4.868018 4.520004 20 C 7.403060 4.111439 2.355354 4.135521 4.664629 21 C 5.966171 3.823971 6.100693 4.203540 1.342562 22 C 1.712913 6.005363 10.150514 5.144437 5.871199 23 C 7.495311 3.591129 1.340305 4.994131 5.001490 24 C 3.979971 7.633089 11.135496 5.194851 6.599361 25 C 7.081237 5.382321 6.619812 4.017584 2.089746 26 C 4.705549 8.722433 12.439318 6.563840 7.731836 27 C 4.974832 8.060166 11.077973 4.910346 6.669559 28 C 6.080185 9.997229 13.544040 7.484992 8.746410 29 C 6.292823 9.423018 12.299820 6.080173 7.819481 30 C 6.767889 10.317763 13.486220 7.281982 8.790502 31 C 8.192944 11.707931 14.746201 8.506540 10.025737 32 H 2.769361 2.338551 6.069918 3.304362 4.109315 33 H 3.283750 3.894611 7.443551 2.593180 2.072910 34 H 3.416164 2.309905 6.350728 3.354808 2.059648 35 H 4.380661 4.955838 6.943134 2.528742 5.191863 36 H 4.784577 3.910727 5.450999 3.101225 5.175569 37 H 3.818832 4.604079 7.068757 3.846568 5.940026 38 H 5.212619 4.606696 6.396832 0.977211 2.437685 39 H 6.468405 4.493834 4.498491 2.322801 3.857382 40 H 6.935281 2.570956 2.609127 5.840906 5.222946 41 H 8.358752 5.195329 2.598393 4.755349 5.459544 42 H 5.872738 3.450377 6.124015 4.879001 2.132354 43 H 2.448011 6.815143 11.109410 6.189068 6.695660 44 H 8.015244 6.384368 7.117231 4.611984 3.131001 45 H 4.437068 8.695910 12.675226 7.061538 7.983059 46 H 4.903727 7.441303 10.155931 3.979994 6.010087 47 H 6.780351 10.854596 14.536892 8.524553 9.654833 48 H 7.116107 9.901109 12.420788 6.233493 8.120962 6 7 8 9 10 6 N 0.000000 7 N 5.078919 0.000000 8 N 6.950355 2.254710 0.000000 9 N 7.612039 10.667967 12.653470 0.000000 10 C 3.229515 2.975730 4.497659 10.379589 0.000000 11 C 2.495728 4.453372 5.941297 10.049794 1.562252 12 C 3.573711 2.427822 3.608736 10.416698 1.547186 13 C 4.671810 3.426739 4.408183 11.825302 1.535076 14 C 3.025991 5.382257 7.024898 10.101617 2.552975 15 C 1.298278 4.886605 6.492269 8.871779 2.557849 16 C 5.521065 4.314978 4.687090 12.924143 2.578012 17 C 5.501067 3.711771 4.728859 12.222387 2.548120 18 C 1.377141 5.981647 7.746879 6.865757 4.440468 19 C 6.852053 5.238862 5.238825 14.222507 3.868040 20 C 6.836453 4.740716 5.273874 13.577186 3.844181 21 C 6.045898 2.198976 1.323622 12.250402 3.602992 22 C 2.314755 6.471510 7.941811 7.775323 4.816739 23 C 7.396986 5.391826 5.491193 14.496996 4.333284 24 C 2.453430 6.691585 8.587947 5.395730 5.548403 25 C 6.388172 1.323847 1.353262 11.700054 4.125741 26 C 3.742783 7.875344 9.661504 4.832832 6.838758 27 C 2.829948 6.486858 8.562426 4.835197 5.605334 28 C 4.877440 8.730072 10.582217 3.510494 7.936676 29 C 4.215015 7.496044 9.585317 3.512820 6.897712 30 C 5.071893 8.565290 10.552146 2.592185 7.967822 31 C 6.466920 9.694967 11.686113 1.163148 9.285078 32 H 3.329094 4.969231 6.099647 10.939529 2.144035 33 H 2.950932 2.730863 4.162798 9.438173 2.159684 34 H 4.055427 3.303091 3.920350 11.099563 2.194174 35 H 2.795870 5.287300 7.169802 9.317607 2.830128 36 H 4.063503 5.509137 6.981237 11.066025 2.767403 37 H 3.259997 6.386677 7.984731 10.146344 3.502145 38 H 3.782358 1.920855 4.053357 9.707913 1.934284 39 H 5.274368 3.557442 4.962381 11.522107 2.707893 40 H 7.583192 6.074624 5.794169 15.060675 4.730997 41 H 7.579186 5.316892 5.860792 13.989229 4.713754 42 H 6.399318 3.228302 2.151955 12.859951 4.012405 43 H 3.358553 7.330669 8.683583 7.746533 5.836132 44 H 7.091109 2.103246 2.149767 11.856946 4.960059 45 H 4.105740 8.292321 9.922866 5.633959 7.132747 46 H 2.449181 5.738742 7.897000 5.655294 4.820626 47 H 5.844055 9.682109 11.458647 3.491613 8.917090 48 H 4.844568 7.628583 9.777291 3.495944 7.222666 11 12 13 14 15 11 C 0.000000 12 C 2.546610 0.000000 13 C 2.526346 2.530381 0.000000 14 C 1.531176 3.904960 3.073970 0.000000 15 C 1.505650 2.906632 3.874454 2.487355 0.000000 16 C 3.159901 3.104244 1.395748 3.825740 4.489301 17 C 3.570858 3.640545 1.396986 3.631324 4.920219 18 C 3.675216 4.445800 5.911256 4.279236 2.220666 19 C 4.439790 4.407275 2.451736 4.844891 5.827306 20 C 4.745320 4.806856 2.442449 4.686258 6.172732 21 C 4.906909 2.534569 3.625908 6.124953 5.435305 22 C 3.914739 4.583146 6.195953 4.756390 2.439196 23 C 5.072965 5.090832 2.798327 5.183844 6.530071 24 C 4.940312 5.564288 7.047292 5.331966 3.583971 25 C 5.643282 3.477781 4.235751 6.571411 6.145971 26 C 6.170374 6.707353 8.344106 6.603601 4.730618 27 C 5.220359 5.807354 7.058657 5.381500 4.121138 28 C 7.361823 7.832812 9.447198 7.679578 5.978009 29 C 6.582662 7.074602 8.328632 6.652999 5.506715 30 C 7.544735 7.998737 9.446207 7.706552 6.308193 31 C 8.919301 9.320033 10.745227 9.012978 7.718942 32 H 1.094409 2.819237 2.631340 2.151284 2.107912 33 H 2.796343 1.093034 3.466265 4.145543 2.574959 34 H 2.766690 1.089930 2.830212 4.236913 3.124571 35 H 2.165659 4.183562 3.546525 1.090883 2.744443 36 H 2.172381 4.240710 2.700897 1.093018 3.442588 37 H 2.164675 4.703243 4.014502 1.093154 2.719178 38 H 3.221883 2.407695 2.737563 3.782099 3.749091 39 H 3.759672 3.872135 2.130007 3.642485 4.947391 40 H 5.150243 5.092025 3.427667 5.621270 6.466829 41 H 5.629151 5.714313 3.427643 5.392826 7.031054 42 H 5.099138 2.875156 3.932701 6.403990 5.621405 43 H 4.949220 5.461415 7.197606 5.796981 3.499310 44 H 6.490423 4.460765 5.034585 7.286162 6.982447 45 H 6.356916 6.888983 8.613380 6.907450 4.861165 46 H 4.566940 5.202037 6.210627 4.625186 3.712395 47 H 8.301568 8.738228 10.432323 8.653014 6.875178 48 H 7.045886 7.502564 8.576438 6.984730 6.137362 16 17 18 19 20 16 C 0.000000 17 C 2.371606 0.000000 18 C 6.643544 6.823339 0.000000 19 C 1.385236 2.783498 8.002801 0.000000 20 C 2.758836 1.391669 8.157850 2.425248 0.000000 21 C 3.766601 4.305836 6.819253 4.528569 4.992843 22 C 6.659923 7.300026 1.373655 8.012081 8.565118 23 C 2.368919 2.386596 8.652309 1.387236 1.386312 24 C 7.917784 7.803746 1.470261 9.269298 9.172388 25 C 4.902765 4.344958 7.244111 5.576077 5.078442 26 C 9.131996 9.163399 2.511132 10.497399 10.528405 27 C 8.115735 7.582794 2.481620 9.418208 8.954934 28 C 10.327197 10.157493 3.780402 11.685290 11.535636 29 C 9.436782 8.751410 3.761589 10.722181 10.113194 30 C 10.470065 9.979066 4.273597 11.793666 11.353425 31 C 11.815393 11.196676 5.702616 13.124605 12.561387 32 H 2.737857 3.851486 4.308310 3.967367 4.818132 33 H 4.139483 4.492477 3.619326 5.471843 5.749361 34 H 2.893730 4.125351 4.782274 4.171246 5.120433 35 H 4.560224 3.846338 4.092590 5.579829 4.997544 36 H 3.363656 3.003461 5.346004 4.145192 3.846121 37 H 4.539127 4.632006 4.297518 5.500472 5.576696 38 H 4.025451 2.908657 4.930493 5.081747 4.229130 39 H 3.351867 1.084133 6.616263 3.867560 2.149231 40 H 2.153113 3.866850 8.653022 1.083406 3.411344 41 H 3.842880 2.165907 8.927640 3.400996 1.084127 42 H 3.695810 4.796645 7.094108 4.385292 5.362526 43 H 7.578273 8.339493 2.219773 8.919495 9.591155 44 H 5.790296 4.896682 7.948142 6.360105 5.536959 45 H 9.256664 9.556043 2.744681 10.624176 10.894920 46 H 7.351257 6.621310 2.668256 8.609181 7.982345 47 H 11.259577 11.188414 4.656360 12.626286 12.565165 48 H 9.775132 8.832427 4.629255 11.006087 10.161346 21 22 23 24 25 21 C 0.000000 22 C 6.876608 0.000000 23 C 5.068201 8.852233 0.000000 24 C 7.805951 2.539249 9.806627 0.000000 25 C 2.089842 7.664557 5.629189 7.929591 0.000000 26 C 8.865273 3.029613 11.109509 1.403287 9.063289 27 C 7.947109 3.775465 9.764527 1.402898 7.713021 28 C 9.896362 4.412643 12.213844 2.425443 9.880252 29 C 9.080068 4.957896 10.999120 2.425926 8.653026 30 C 9.998801 5.219971 12.169769 2.803548 9.698204 31 C 11.221844 6.625350 13.440318 4.232586 10.770501 32 H 4.948359 4.213488 4.838870 5.688228 6.037623 33 H 3.202963 3.824982 6.132826 4.640886 3.870429 34 H 2.648233 4.605405 5.111932 6.042845 4.137298 35 H 6.402433 4.865770 5.736077 4.895160 6.520294 36 H 6.150020 5.780958 4.323615 6.395719 6.577739 37 H 7.007091 4.633239 5.937120 5.358033 7.590459 38 H 3.677404 5.669292 5.131453 5.618105 3.141312 39 H 4.688520 7.284002 3.373872 7.427554 4.284730 40 H 5.040236 8.511360 2.162413 9.983370 6.324378 41 H 5.777413 9.438370 2.144916 9.846245 5.545175 42 H 1.081185 6.944709 5.161346 8.196611 3.149404 43 H 7.613323 1.080631 9.823271 2.948759 8.470721 44 H 3.135381 8.483450 6.220863 8.492211 1.081420 45 H 9.034182 2.733933 11.354078 2.164698 9.459764 46 H 7.327628 4.038502 8.857793 2.146599 6.984791 47 H 10.758448 5.073564 13.205103 3.408772 10.803282 48 H 9.393164 5.899411 11.151237 3.409428 8.736565 26 27 28 29 30 26 C 0.000000 27 C 2.414599 0.000000 28 C 1.385017 2.789005 0.000000 29 C 2.789295 1.385950 2.426819 0.000000 30 C 2.412606 2.412329 1.402992 1.401872 0.000000 31 C 3.718637 3.719548 2.453062 2.453540 1.429039 32 H 6.808307 6.141123 8.076184 7.520252 8.393295 33 H 5.731838 4.935951 6.829668 6.174690 7.025743 34 H 7.078107 6.492017 8.294745 7.799235 8.618935 35 H 6.227248 4.690833 7.168679 5.876750 7.023670 36 H 7.685277 6.368390 8.745157 7.608265 8.717036 37 H 6.509222 5.560015 7.608829 6.810711 7.745745 38 H 6.948772 5.261694 7.800880 6.337448 7.539650 39 H 8.816809 7.027212 9.703068 8.103407 9.390808 40 H 11.152461 10.241010 12.389316 11.572380 12.587704 41 H 11.227309 9.498854 12.161939 10.579419 11.872362 42 H 9.186975 8.500166 10.298680 9.689145 10.532604 43 H 2.923414 4.320899 4.258768 5.321656 5.301074 44 H 9.624960 8.124473 10.329590 8.941791 10.020532 45 H 1.085049 3.404408 2.131027 3.874235 3.389339 46 H 3.393074 1.084207 3.873133 2.148146 3.398930 47 H 2.147287 3.873786 1.084793 3.409289 2.158873 48 H 3.874191 2.148503 3.409460 1.084905 2.157773 31 32 33 34 35 31 C 0.000000 32 H 9.793806 0.000000 33 H 8.342305 3.258462 0.000000 34 H 9.979425 2.609937 1.779705 0.000000 35 H 8.265953 3.059427 4.253342 4.743384 0.000000 36 H 9.996636 2.499172 4.713853 4.531485 1.776356 37 H 9.055670 2.476533 4.852510 4.878864 1.774391 38 H 8.705968 4.034554 2.592168 3.459232 3.483122 39 H 10.539692 4.309626 4.528382 4.583105 3.538386 40 H 13.945396 4.493961 6.149784 4.652147 6.451138 41 H 13.017528 5.797055 6.602791 6.120617 5.557942 42 H 11.801993 4.911839 3.587983 2.549348 6.838217 43 H 6.635827 5.146773 4.666106 5.387213 5.922339 44 H 10.995088 6.968965 4.764514 5.189454 7.115586 45 H 4.582118 6.839940 5.933842 7.097638 6.691058 46 H 4.598751 5.573531 4.449015 5.985514 3.835854 47 H 2.674836 8.954062 7.717760 9.134518 8.187392 48 H 2.675814 8.049636 6.666033 8.323155 6.094968 36 37 38 39 40 36 H 0.000000 37 H 1.772647 0.000000 38 H 3.984575 4.817229 0.000000 39 H 3.154443 4.699599 2.421785 0.000000 40 H 4.950495 6.147248 6.059566 4.950873 0.000000 41 H 4.514018 6.281981 4.778532 2.500534 4.299634 42 H 6.416864 7.184453 4.508262 5.355290 4.677913 43 H 6.816643 5.594249 6.664041 8.344961 9.350539 44 H 7.261453 8.336341 3.666153 4.671322 7.143362 45 H 7.994362 6.718766 7.474456 9.321434 11.190143 46 H 5.539421 4.951197 4.351380 6.009224 9.484714 47 H 9.730114 8.521163 8.831094 10.760635 13.292255 48 H 7.855434 7.225923 6.424282 8.078262 11.914369 41 42 43 44 45 41 H 0.000000 42 H 6.236595 0.000000 43 H 10.483619 7.608888 0.000000 44 H 5.815071 4.166266 9.291666 0.000000 45 H 11.665170 9.232989 2.263268 10.104406 0.000000 46 H 8.479850 7.945757 4.790746 7.371074 4.296892 47 H 13.213125 11.113140 4.708926 11.259855 2.454177 48 H 10.523451 10.092333 6.343097 8.905143 4.959105 46 47 48 46 H 0.000000 47 H 4.957922 0.000000 48 H 2.481356 4.304787 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741533 0.0625664 0.0595533 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.7473147550 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000001 -0.000102 -0.000079 Rot= 1.000000 -0.000040 0.000010 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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 723. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2803 2620. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 723. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3161 596. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531332 A.U. after 7 cycles NFock= 7 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 0.000032227 -0.000024294 0.000057490 2 9 -0.000002506 0.000004286 -0.000006204 3 9 0.000006190 -0.000001859 -0.000003809 4 8 0.000011427 -0.000088306 -0.000009330 5 7 0.000009269 -0.000032485 -0.000049132 6 7 -0.000004500 0.000008190 -0.000049817 7 7 -0.000049275 -0.000028581 0.000025052 8 7 -0.000094385 0.000054665 0.000005072 9 7 0.000035074 0.000001549 -0.000070117 10 6 0.000022776 0.000036382 -0.000051544 11 6 -0.000012451 -0.000025441 0.000035797 12 6 0.000025509 -0.000012499 0.000052454 13 6 0.000007677 -0.000019105 0.000059860 14 6 0.000004775 0.000021059 0.000009197 15 6 -0.000007909 0.000024306 -0.000045856 16 6 0.000002241 0.000011026 -0.000024647 17 6 -0.000018782 -0.000005419 -0.000021081 18 6 0.000022467 -0.000009911 0.000009658 19 6 0.000014221 -0.000007269 0.000017405 20 6 0.000031651 0.000018224 -0.000012603 21 6 0.000032459 0.000051075 -0.000014851 22 6 -0.000032870 -0.000000042 -0.000017617 23 6 -0.000027069 0.000000201 0.000013186 24 6 -0.000028742 0.000004178 -0.000000067 25 6 0.000045043 0.000000735 0.000066784 26 6 -0.000006612 -0.000010515 0.000037584 27 6 0.000008584 -0.000002984 -0.000017417 28 6 0.000066209 0.000000723 0.000011589 29 6 -0.000019768 0.000007791 -0.000039605 30 6 -0.000014280 -0.000007969 -0.000049794 31 6 -0.000046194 0.000004560 0.000135340 32 1 -0.000000091 0.000014383 -0.000020371 33 1 -0.000001041 -0.000009639 0.000020095 34 1 -0.000004152 0.000003815 -0.000008120 35 1 0.000004388 -0.000004556 -0.000018168 36 1 0.000006421 0.000005376 0.000004652 37 1 -0.000001833 0.000007335 0.000001155 38 1 -0.000007373 0.000025119 -0.000004041 39 1 -0.000008701 -0.000001534 -0.000005970 40 1 -0.000003356 -0.000001306 0.000001298 41 1 -0.000001860 0.000002799 -0.000004386 42 1 0.000011383 -0.000011100 -0.000018165 43 1 -0.000008607 -0.000008308 0.000002926 44 1 -0.000000545 -0.000007422 0.000010501 45 1 0.000008342 0.000013404 -0.000019765 46 1 0.000008491 0.000004429 0.000001454 47 1 -0.000008266 -0.000003572 -0.000000748 48 1 -0.000005654 -0.000001492 0.000004673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135340 RMS 0.000027950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095610 RMS 0.000019520 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= -6.21D-07 DEPred=-5.32D-07 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.34D-02 DXMaxT set to 3.30D-01 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00199 0.00350 0.00414 0.00690 0.00731 Eigenvalues --- 0.00972 0.01138 0.01265 0.01483 0.01603 Eigenvalues --- 0.01683 0.01694 0.01783 0.01807 0.01968 Eigenvalues --- 0.02061 0.02064 0.02126 0.02134 0.02136 Eigenvalues --- 0.02163 0.02171 0.02172 0.02181 0.02192 Eigenvalues --- 0.02203 0.02209 0.02228 0.02237 0.02261 Eigenvalues --- 0.02270 0.02276 0.02381 0.02497 0.02512 Eigenvalues --- 0.02632 0.02872 0.03328 0.03890 0.04832 Eigenvalues --- 0.04914 0.05314 0.05605 0.05685 0.05719 Eigenvalues --- 0.05817 0.06631 0.07790 0.09342 0.12800 Eigenvalues --- 0.14528 0.15977 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16007 Eigenvalues --- 0.16014 0.16064 0.16076 0.16214 0.16990 Eigenvalues --- 0.17621 0.18720 0.19544 0.21908 0.22281 Eigenvalues --- 0.22583 0.23021 0.23249 0.23626 0.24112 Eigenvalues --- 0.24188 0.24661 0.24775 0.24942 0.24991 Eigenvalues --- 0.25000 0.25088 0.25133 0.25194 0.25871 Eigenvalues --- 0.26670 0.27491 0.28729 0.29317 0.29676 Eigenvalues --- 0.31660 0.32307 0.33174 0.33976 0.34424 Eigenvalues --- 0.34448 0.34479 0.34584 0.34832 0.35090 Eigenvalues --- 0.35388 0.35399 0.35456 0.35477 0.35490 Eigenvalues --- 0.35540 0.35610 0.35748 0.35849 0.35960 Eigenvalues --- 0.36758 0.40291 0.41200 0.41586 0.42256 Eigenvalues --- 0.42848 0.43029 0.44738 0.45757 0.45882 Eigenvalues --- 0.46552 0.46630 0.47204 0.47492 0.47498 Eigenvalues --- 0.47875 0.48047 0.48442 0.49166 0.52586 Eigenvalues --- 0.52729 0.53300 0.55199 0.56448 0.60732 Eigenvalues --- 0.62761 0.65509 1.26512 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.19395082D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00395 0.69523 -0.40475 -0.16662 -0.09342 RFO-DIIS coefs: 0.01356 -0.01934 -0.02862 Iteration 1 RMS(Cart)= 0.00209345 RMS(Int)= 0.00000159 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30847 0.00005 -0.00025 0.00019 -0.00006 3.30841 R2 3.23694 -0.00003 0.00017 -0.00014 0.00003 3.23696 R3 2.55667 -0.00001 -0.00000 -0.00001 -0.00001 2.55666 R4 2.53281 -0.00000 -0.00002 -0.00000 -0.00002 2.53279 R5 2.65516 -0.00001 0.00016 -0.00013 0.00003 2.65518 R6 1.84666 0.00003 0.00007 -0.00001 0.00006 1.84672 R7 2.55354 -0.00006 0.00020 -0.00023 -0.00003 2.55351 R8 2.73879 0.00005 0.00014 -0.00005 0.00008 2.73888 R9 2.53707 0.00003 -0.00013 0.00015 0.00001 2.53709 R10 2.45339 0.00002 -0.00005 0.00006 0.00001 2.45340 R11 2.60242 0.00002 -0.00011 0.00009 -0.00001 2.60241 R12 2.50171 0.00002 -0.00001 0.00001 0.00000 2.50171 R13 2.50128 0.00002 0.00007 -0.00009 -0.00001 2.50127 R14 2.55730 -0.00000 -0.00013 0.00009 -0.00003 2.55726 R15 2.19803 0.00006 -0.00007 0.00007 -0.00000 2.19803 R16 2.95223 -0.00002 0.00010 -0.00006 0.00004 2.95226 R17 2.92376 0.00006 -0.00003 0.00008 0.00005 2.92380 R18 2.90087 -0.00000 -0.00020 0.00024 0.00004 2.90092 R19 2.89350 -0.00002 -0.00001 0.00002 0.00001 2.89352 R20 2.84527 -0.00001 0.00008 -0.00006 0.00002 2.84529 R21 2.06813 -0.00002 0.00011 -0.00013 -0.00002 2.06811 R22 2.06554 -0.00000 0.00001 0.00000 0.00001 2.06555 R23 2.05967 -0.00001 0.00010 -0.00010 0.00000 2.05967 R24 2.63758 -0.00002 -0.00001 0.00006 0.00005 2.63763 R25 2.63992 0.00003 -0.00016 0.00015 -0.00002 2.63990 R26 2.06147 0.00001 -0.00007 0.00006 -0.00001 2.06146 R27 2.06550 -0.00001 0.00005 -0.00006 -0.00001 2.06549 R28 2.06576 -0.00001 0.00002 -0.00004 -0.00001 2.06575 R29 2.61772 -0.00001 -0.00001 -0.00003 -0.00004 2.61768 R30 2.62987 -0.00002 0.00007 -0.00006 0.00002 2.62989 R31 2.04872 -0.00000 0.00002 -0.00002 0.00000 2.04872 R32 2.59583 0.00001 0.00001 -0.00000 0.00001 2.59584 R33 2.77839 -0.00000 0.00002 0.00002 0.00004 2.77843 R34 2.62150 0.00001 0.00001 0.00003 0.00005 2.62154 R35 2.04734 0.00000 -0.00002 0.00003 0.00001 2.04735 R36 2.61975 0.00002 -0.00007 0.00006 -0.00002 2.61973 R37 2.04870 0.00001 -0.00003 0.00004 0.00001 2.04871 R38 2.04314 -0.00002 0.00008 -0.00008 -0.00000 2.04314 R39 2.04210 -0.00000 -0.00001 0.00002 0.00000 2.04210 R40 2.65183 0.00003 -0.00009 0.00011 0.00002 2.65185 R41 2.65109 0.00002 -0.00011 0.00016 0.00005 2.65115 R42 2.04359 -0.00001 0.00006 -0.00007 -0.00000 2.04358 R43 2.61730 0.00002 -0.00004 0.00001 -0.00004 2.61727 R44 2.05045 -0.00002 0.00008 -0.00008 -0.00000 2.05044 R45 2.61907 -0.00001 0.00005 -0.00007 -0.00002 2.61904 R46 2.04885 -0.00001 0.00004 -0.00006 -0.00002 2.04883 R47 2.65127 0.00001 -0.00006 0.00010 0.00004 2.65131 R48 2.04996 -0.00001 0.00002 -0.00001 0.00001 2.04997 R49 2.64915 0.00003 -0.00009 0.00010 0.00001 2.64916 R50 2.05017 -0.00001 0.00002 -0.00000 0.00002 2.05019 R51 2.70049 -0.00003 0.00012 -0.00015 -0.00003 2.70046 A1 1.56253 -0.00002 0.00010 -0.00009 0.00001 1.56254 A2 1.87111 0.00000 0.00017 -0.00040 -0.00022 1.87089 A3 2.09719 0.00006 0.00032 -0.00012 0.00019 2.09738 A4 1.90994 -0.00004 -0.00020 0.00016 -0.00003 1.90991 A5 2.27553 -0.00002 -0.00009 -0.00003 -0.00012 2.27541 A6 1.95772 -0.00003 0.00015 -0.00014 0.00001 1.95773 A7 1.79302 0.00001 0.00052 -0.00050 0.00002 1.79304 A8 1.79147 -0.00008 0.00064 -0.00064 -0.00000 1.79147 A9 1.87350 -0.00003 0.00018 -0.00031 -0.00013 1.87337 A10 1.90460 0.00006 0.00007 -0.00004 0.00003 1.90463 A11 1.93196 -0.00001 0.00009 0.00003 0.00011 1.93208 A12 1.91929 -0.00003 0.00028 -0.00025 0.00003 1.91933 A13 1.90766 0.00002 -0.00034 0.00028 -0.00006 1.90760 A14 1.92613 -0.00001 -0.00026 0.00027 0.00001 1.92615 A15 1.94136 0.00001 -0.00016 0.00012 -0.00003 1.94133 A16 1.97149 -0.00000 0.00020 -0.00020 0.00000 1.97149 A17 1.85492 -0.00001 0.00013 -0.00014 -0.00001 1.85491 A18 1.91951 -0.00001 0.00016 -0.00011 0.00004 1.91955 A19 1.90072 0.00000 -0.00013 0.00016 0.00004 1.90076 A20 1.87228 0.00001 -0.00022 0.00018 -0.00004 1.87224 A21 1.94714 0.00008 0.00020 -0.00008 0.00012 1.94726 A22 1.89249 -0.00001 0.00014 -0.00001 0.00013 1.89262 A23 1.87746 -0.00004 -0.00014 -0.00004 -0.00019 1.87727 A24 1.89447 -0.00001 -0.00011 0.00013 0.00002 1.89449 A25 1.94495 -0.00003 -0.00015 0.00008 -0.00007 1.94488 A26 1.90639 0.00001 0.00008 -0.00008 -0.00000 1.90639 A27 2.14890 0.00001 -0.00034 0.00025 -0.00008 2.14882 A28 2.10531 0.00000 0.00019 -0.00013 0.00007 2.10538 A29 2.02896 -0.00001 0.00015 -0.00013 0.00002 2.02898 A30 1.92400 0.00002 -0.00029 0.00029 0.00001 1.92401 A31 1.93109 -0.00001 0.00002 -0.00006 -0.00004 1.93105 A32 1.92030 -0.00001 0.00011 -0.00013 -0.00001 1.92028 A33 1.89990 -0.00001 0.00003 -0.00003 0.00000 1.89991 A34 1.89664 -0.00000 0.00008 -0.00004 0.00003 1.89667 A35 1.89119 0.00001 0.00005 -0.00005 0.00001 1.89120 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0.00552 D25 -3.14120 0.00000 0.00004 0.00014 0.00018 -3.14102 D26 0.00775 -0.00001 -0.00011 -0.00022 -0.00033 0.00742 D27 3.14159 -0.00001 0.00006 -0.00008 -0.00002 3.14158 D28 -0.00853 0.00003 0.00020 0.00012 0.00032 -0.00820 D29 3.13849 -0.00000 -0.00004 0.00000 -0.00004 3.13845 D30 -0.91562 0.00002 -0.00020 -0.00000 -0.00021 -0.91583 D31 1.25280 0.00001 0.00003 -0.00021 -0.00017 1.25263 D32 -2.98199 0.00002 -0.00004 -0.00019 -0.00023 -2.98222 D33 -2.98555 -0.00002 -0.00055 0.00036 -0.00019 -2.98573 D34 -0.81713 -0.00003 -0.00031 0.00016 -0.00015 -0.81728 D35 1.23127 -0.00002 -0.00039 0.00018 -0.00021 1.23106 D36 1.18065 0.00001 -0.00019 0.00001 -0.00018 1.18046 D37 -2.93412 -0.00001 0.00005 -0.00020 -0.00015 -2.93427 D38 -0.88572 0.00000 -0.00003 -0.00017 -0.00020 -0.88593 D39 1.16038 0.00003 0.00017 0.00028 0.00045 1.16082 D40 -0.92384 0.00000 -0.00006 0.00026 0.00021 -0.92364 D41 -3.02392 0.00002 0.00002 0.00023 0.00024 -3.02367 D42 -3.07211 0.00001 0.00059 -0.00026 0.00033 -3.07178 D43 1.12686 -0.00002 0.00036 -0.00028 0.00009 1.12694 D44 -0.97322 0.00000 0.00044 -0.00031 0.00012 -0.97309 D45 -0.96621 0.00001 0.00018 0.00010 0.00028 -0.96593 D46 -3.05043 -0.00002 -0.00005 0.00008 0.00004 -3.05040 D47 1.13268 -0.00000 0.00003 0.00005 0.00007 1.13275 D48 -3.09449 -0.00002 0.00011 0.00003 0.00014 -3.09434 D49 0.05318 -0.00002 0.00021 -0.00007 0.00014 0.05332 D50 1.12869 0.00001 0.00005 0.00022 0.00027 1.12897 D51 -2.00683 0.00001 0.00015 0.00011 0.00027 -2.00656 D52 -0.98415 0.00004 0.00008 0.00018 0.00026 -0.98388 D53 2.16351 0.00004 0.00019 0.00007 0.00026 2.16377 D54 1.12676 -0.00000 0.00047 -0.00013 0.00034 1.12710 D55 -0.97572 -0.00000 0.00061 -0.00025 0.00035 -0.97536 D56 -3.06494 0.00000 0.00046 -0.00008 0.00038 -3.06456 D57 -1.07078 0.00001 0.00021 0.00012 0.00033 -1.07045 D58 3.10993 0.00000 0.00034 -0.00000 0.00034 3.11027 D59 1.02071 0.00001 0.00019 0.00017 0.00036 1.02108 D60 -3.11784 -0.00000 0.00046 -0.00013 0.00033 -3.11751 D61 1.06287 -0.00001 0.00060 -0.00025 0.00035 1.06321 D62 -1.02635 -0.00000 0.00045 -0.00008 0.00037 -1.02598 D63 1.93522 0.00000 -0.00079 -0.00001 -0.00080 1.93442 D64 -1.23674 -0.00000 -0.00095 0.00015 -0.00080 -1.23754 D65 -2.16762 -0.00000 -0.00073 -0.00008 -0.00081 -2.16843 D66 0.94359 -0.00000 -0.00089 0.00008 -0.00081 0.94279 D67 -0.10293 0.00000 -0.00093 0.00016 -0.00077 -0.10370 D68 3.00829 -0.00000 -0.00108 0.00032 -0.00076 3.00752 D69 0.00006 0.00000 0.00003 -0.00012 -0.00009 -0.00004 D70 -3.14076 0.00000 -0.00004 -0.00000 -0.00005 -3.14081 D71 3.13582 0.00000 -0.00007 -0.00002 -0.00009 3.13574 D72 -0.00499 0.00000 -0.00014 0.00010 -0.00004 -0.00504 D73 3.14006 0.00000 -0.00010 0.00015 0.00005 3.14011 D74 0.00706 0.00000 -0.00004 0.00010 0.00006 0.00711 D75 0.00414 0.00000 -0.00001 0.00005 0.00004 0.00418 D76 -3.12887 0.00000 0.00006 -0.00001 0.00005 -3.12882 D77 -3.13864 -0.00000 0.00009 -0.00003 0.00005 -3.13859 D78 0.00301 -0.00000 0.00002 0.00001 0.00003 0.00304 D79 0.00220 -0.00000 0.00016 -0.00015 0.00001 0.00220 D80 -3.13934 -0.00000 0.00009 -0.00011 -0.00002 -3.13935 D81 -0.00063 -0.00000 0.00012 -0.00013 -0.00001 -0.00063 D82 -3.14115 0.00000 -0.00005 0.00005 0.00000 -3.14115 D83 3.13220 -0.00000 0.00006 -0.00007 -0.00002 3.13218 D84 -0.00833 0.00000 -0.00011 0.00010 -0.00001 -0.00834 D85 0.00158 0.00001 -0.00037 0.00046 0.00009 0.00168 D86 -3.13414 -0.00000 -0.00055 0.00025 -0.00030 -3.13444 D87 3.13828 0.00000 0.00020 -0.00000 0.00019 3.13847 D88 0.00256 -0.00000 0.00002 -0.00021 -0.00020 0.00236 D89 -3.03834 -0.00001 -0.00159 -0.00064 -0.00223 -3.04056 D90 0.10395 -0.00001 -0.00145 -0.00077 -0.00222 0.10174 D91 0.10834 -0.00001 -0.00217 -0.00016 -0.00233 0.10601 D92 -3.03255 -0.00001 -0.00204 -0.00029 -0.00232 -3.03487 D93 -3.14148 -0.00000 0.00016 -0.00017 -0.00001 -3.14149 D94 0.00169 0.00000 -0.00003 0.00006 0.00003 0.00172 D95 0.00005 -0.00000 0.00023 -0.00022 0.00002 0.00007 D96 -3.13996 -0.00000 0.00004 0.00002 0.00005 -3.13991 D97 3.14075 0.00000 -0.00030 0.00031 0.00001 3.14075 D98 -0.00244 0.00000 -0.00010 0.00007 -0.00003 -0.00247 D99 -0.00190 0.00000 -0.00013 0.00014 0.00000 -0.00189 D100 3.13810 -0.00000 0.00006 -0.00010 -0.00004 3.13807 D101 -3.13596 -0.00000 0.00002 -0.00014 -0.00012 -3.13608 D102 0.01364 -0.00001 -0.00006 -0.00022 -0.00027 0.01336 D103 0.00494 -0.00000 -0.00012 -0.00001 -0.00013 0.00481 D104 -3.12865 -0.00000 -0.00019 -0.00009 -0.00029 -3.12893 D105 3.13696 0.00000 -0.00005 0.00014 0.00009 3.13705 D106 -0.00263 0.00000 -0.00003 0.00012 0.00009 -0.00255 D107 -0.00396 0.00000 0.00008 0.00002 0.00010 -0.00385 D108 3.13963 0.00000 0.00010 -0.00000 0.00010 3.13973 D109 -0.00257 0.00000 0.00008 0.00001 0.00009 -0.00248 D110 -3.14033 -0.00000 -0.00001 -0.00002 -0.00002 -3.14035 D111 3.13115 0.00000 0.00015 0.00009 0.00024 3.13139 D112 -0.00661 0.00000 0.00007 0.00006 0.00013 -0.00648 D113 0.00060 -0.00000 -0.00001 -0.00002 -0.00003 0.00057 D114 -3.13969 -0.00000 -0.00001 -0.00001 -0.00002 -3.13971 D115 3.14017 -0.00000 -0.00003 -0.00000 -0.00003 3.14014 D116 -0.00012 -0.00000 -0.00003 0.00001 -0.00002 -0.00014 D117 -0.00087 -0.00000 -0.00001 -0.00001 -0.00002 -0.00089 D118 -3.14095 -0.00000 -0.00008 -0.00000 -0.00008 -3.14103 D119 3.13691 0.00000 0.00008 0.00001 0.00009 3.13700 D120 -0.00317 -0.00000 0.00001 0.00002 0.00003 -0.00314 D121 0.00185 0.00000 -0.00003 0.00002 -0.00001 0.00183 D122 -3.14127 0.00000 0.00004 0.00001 0.00006 -3.14121 D123 -3.14104 0.00000 -0.00003 0.00001 -0.00002 -3.14106 D124 -0.00097 0.00000 0.00005 0.00000 0.00005 -0.00092 Item Value Threshold Converged? Maximum Force 0.000096 0.000002 NO RMS Force 0.000020 0.000001 NO Maximum Displacement 0.012301 0.000006 NO RMS Displacement 0.002093 0.000004 NO Predicted change in Energy=-4.472969D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747649 -1.717350 2.573864 2 9 0 -3.568202 -1.109933 1.746220 3 9 0 -7.012254 -1.112289 -1.421028 4 8 0 -0.870422 0.267672 -1.268169 5 7 0 -2.116534 2.042711 0.707394 6 7 0 1.546539 -1.024049 0.240024 7 7 0 -1.808812 2.735116 -0.411440 8 7 0 -3.471533 3.763149 0.712014 9 7 0 8.641139 0.970571 -1.664140 10 6 0 -1.557482 -0.217424 -0.142632 11 6 0 -0.888723 -1.569494 0.264011 12 6 0 -1.426140 0.805078 1.011100 13 6 0 -3.036365 -0.462257 -0.473528 14 6 0 -0.805361 -2.527326 -0.927682 15 6 0 0.475200 -1.389465 0.875825 16 6 0 -3.968299 -0.892711 0.472194 17 6 0 -3.517682 -0.265153 -1.770072 18 6 0 2.648440 -0.973771 1.064516 19 6 0 -5.304795 -1.118025 0.186128 20 6 0 -4.850605 -0.478246 -2.108714 21 6 0 -3.109421 2.667474 1.360339 22 6 0 2.400963 -1.317879 2.371146 23 6 0 -5.723670 -0.901488 -1.118534 24 6 0 3.943018 -0.566478 0.498907 25 6 0 -2.651692 3.754887 -0.364583 26 6 0 5.125770 -0.608818 1.252931 27 6 0 4.005909 -0.121313 -0.830031 28 6 0 6.334090 -0.214433 0.702802 29 6 0 5.209572 0.274737 -1.391422 30 6 0 6.383577 0.231607 -0.626501 31 6 0 7.628265 0.638827 -1.198368 32 1 0 -1.532716 -2.012027 1.030263 33 1 0 -0.366340 1.027774 1.159315 34 1 0 -1.844035 0.414554 1.938895 35 1 0 -0.147833 -2.117740 -1.695739 36 1 0 -1.795545 -2.690659 -1.360732 37 1 0 -0.407297 -3.492844 -0.604740 38 1 0 -1.059455 1.224337 -1.331872 39 1 0 -2.811668 0.057545 -2.526880 40 1 0 -5.990920 -1.450304 0.955934 41 1 0 -5.211255 -0.321914 -3.119078 42 1 0 -3.524236 2.299213 2.288386 43 1 0 3.083925 -1.353097 3.207859 44 1 0 -2.665661 4.514895 -1.133775 45 1 0 5.109545 -0.959759 2.279531 46 1 0 3.092750 -0.090023 -1.413677 47 1 0 7.242816 -0.252157 1.294055 48 1 0 5.247381 0.619095 -2.419540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436274 0.000000 3 F 8.748792 4.678991 0.000000 4 O 4.617324 4.273447 6.296805 0.000000 5 N 5.081861 3.622936 6.200991 2.933668 0.000000 6 N 2.562362 5.332596 8.718935 3.128081 4.800162 7 N 5.939022 4.747141 6.549626 2.775399 1.351261 8 N 7.162670 4.982554 6.391907 4.785944 2.189966 9 N 9.353757 12.846286 15.793230 9.545714 11.068025 10 C 3.865586 2.899539 5.673589 1.405063 2.478567 11 C 2.834607 3.096409 6.367576 2.392297 3.840851 12 C 3.678346 2.965822 6.387192 2.406802 1.449351 13 C 5.018029 2.372681 4.138598 2.419826 2.918138 14 C 3.915191 4.097809 6.385236 2.816412 5.027712 15 C 1.750735 4.145459 7.836730 3.025477 4.304102 16 C 5.228501 1.352925 3.591401 3.737940 3.478658 17 C 6.258730 3.616700 3.612687 2.746597 3.664327 18 C 2.538512 6.255390 9.976278 4.400567 5.650812 19 C 6.533954 2.334460 2.344867 4.868141 4.519622 20 C 7.402862 4.111460 2.355345 4.135791 4.664851 21 C 5.964588 3.824681 6.103664 4.204904 1.342569 22 C 1.712927 6.005390 10.150444 5.143982 5.871066 23 C 7.495159 3.591143 1.340294 4.994331 5.001375 24 C 3.979992 7.633450 11.135621 5.194956 6.600720 25 C 7.080633 5.381631 6.619666 4.018714 2.089755 26 C 4.705491 8.722362 12.439259 6.563421 7.731700 27 C 4.974946 8.061116 11.078413 4.911403 6.673153 28 C 6.080127 9.997301 13.544065 7.484794 8.746871 29 C 6.292905 9.423982 12.300315 6.081248 7.823208 30 C 6.767898 10.318306 13.486498 7.282414 8.792682 31 C 8.192934 11.708528 14.746551 8.507074 10.028156 32 H 2.769405 2.338712 6.069901 3.304308 4.109257 33 H 3.282930 3.894377 7.443535 2.593170 2.073043 34 H 3.415410 2.309532 6.350655 3.354810 2.059550 35 H 4.380834 4.955975 6.943103 2.528862 5.192320 36 H 4.784998 3.910775 5.450591 3.100990 5.175420 37 H 3.819660 4.603977 7.068156 3.846570 5.940165 38 H 5.212860 4.606221 6.395591 0.977241 2.438392 39 H 6.468120 4.493855 4.498482 2.323132 3.858060 40 H 6.935224 2.570986 2.609085 5.841025 5.222432 41 H 8.358550 5.195356 2.598397 4.755660 5.459912 42 H 5.870543 3.452268 6.128978 4.880468 2.132359 43 H 2.448022 6.815153 11.109338 6.188584 6.695417 44 H 8.014871 6.383388 7.116220 4.613009 3.130997 45 H 4.436971 8.695417 12.674992 7.060649 7.981395 46 H 4.903894 7.442678 10.156584 3.981941 6.015325 47 H 6.780257 10.854416 14.536799 8.524074 9.654430 48 H 7.116224 9.902404 12.421489 6.235116 8.125986 6 7 8 9 10 6 N 0.000000 7 N 5.080759 0.000000 8 N 6.951337 2.254693 0.000000 9 N 7.611682 10.671661 12.655490 0.000000 10 C 3.229863 2.975386 4.498774 10.379701 0.000000 11 C 2.495714 4.453366 5.942112 10.049277 1.562271 12 C 3.574504 2.427984 3.608777 10.417984 1.547210 13 C 4.672020 3.425483 4.410094 11.825170 1.535099 14 C 3.025692 5.382074 7.026176 10.100199 2.552966 15 C 1.298283 4.887324 6.492532 8.871513 2.557876 16 C 5.521286 4.313389 4.688424 12.924151 2.577996 17 C 5.501158 3.710490 4.731818 12.221913 2.548180 18 C 1.377135 5.983426 7.747047 6.865746 4.440614 19 C 6.852190 5.236953 5.240540 14.222334 3.868012 20 C 6.836514 4.739087 5.277099 13.576593 3.844238 21 C 6.046520 2.198945 1.323614 12.251637 3.604174 22 C 2.314748 6.472385 7.940766 7.775624 4.816572 23 C 7.397070 5.389897 5.493802 14.496553 4.333296 24 C 2.453468 6.694237 8.588752 5.395705 5.548776 25 C 6.389752 1.323849 1.353244 11.703388 4.126235 26 C 3.742899 7.876576 9.660243 4.833383 6.838614 27 C 2.829920 6.491948 8.566159 4.834595 5.606521 28 C 4.877528 8.732023 10.581658 3.511285 7.936729 29 C 4.215006 7.501437 9.589320 3.512010 6.898893 30 C 5.071930 8.569076 10.553986 2.592170 7.968449 31 C 6.466956 9.699077 11.688304 1.163147 9.285779 32 H 3.329022 4.968914 6.100242 10.939059 2.144037 33 H 2.951979 2.731852 4.162280 9.439801 2.159723 34 H 4.056073 3.303078 3.920086 11.100896 2.194143 35 H 2.795395 5.287579 7.171410 9.315830 2.830275 36 H 4.063192 5.508209 6.982610 11.064403 2.767188 37 H 3.259763 6.386635 7.985789 10.144880 3.502121 38 H 3.783821 1.921246 4.054770 9.709600 1.934166 39 H 5.274426 3.556712 4.965618 11.521490 2.707994 40 H 7.583371 6.072683 5.795420 15.060630 4.730984 41 H 7.579204 5.315389 5.864438 13.988430 4.713831 42 H 6.399423 3.228273 2.151937 12.860175 4.013905 43 H 3.358552 7.331554 8.682122 7.747156 5.835940 44 H 7.092944 2.103229 2.149766 11.861166 4.960371 45 H 4.105939 8.291990 9.919570 5.634791 7.132123 46 H 2.449061 5.745538 7.902867 5.654397 4.822494 47 H 5.844174 9.683206 11.456820 3.493034 8.916867 48 H 4.844526 7.635436 9.783209 3.494532 7.224282 11 12 13 14 15 11 C 0.000000 12 C 2.546675 0.000000 13 C 2.526322 2.530431 0.000000 14 C 1.531183 3.905017 3.073783 0.000000 15 C 1.505661 2.906787 3.874475 2.487408 0.000000 16 C 3.159931 3.104108 1.395773 3.825676 4.489362 17 C 3.570745 3.640723 1.396977 3.630940 4.920158 18 C 3.675217 4.446275 5.911365 4.279151 2.220671 19 C 4.439772 4.407138 2.451724 4.844750 5.827324 20 C 4.745224 4.806987 2.442449 4.685890 6.172681 21 C 4.907681 2.534546 3.628170 6.126147 5.435349 22 C 3.914763 4.582945 6.195869 4.756632 2.439195 23 C 5.072906 5.090823 2.798315 5.183583 6.530053 24 C 4.940339 5.565192 7.047572 5.331715 3.584011 25 C 5.643778 3.477910 4.236053 6.572079 6.146579 26 C 6.170493 6.707093 8.344015 6.604094 4.730689 27 C 5.220304 5.809915 7.059529 5.380219 4.121171 28 C 7.361913 7.832982 9.447253 7.679825 5.978062 29 C 6.582618 7.077150 8.329536 6.651769 5.506746 30 C 7.544755 8.000143 9.446701 7.706053 6.308231 31 C 8.919323 9.321568 10.745794 9.012427 7.718975 32 H 1.094397 2.819186 2.631375 2.151307 2.107881 33 H 2.796472 1.093040 3.466324 4.145725 2.575190 34 H 2.766641 1.089930 2.830235 4.236834 3.124653 35 H 2.165667 4.183768 3.546554 1.090879 2.744357 36 H 2.172354 4.240545 2.700471 1.093011 3.442611 37 H 2.164665 4.703309 4.014184 1.093148 2.719389 38 H 3.222030 2.408268 2.736699 3.781918 3.749807 39 H 3.759527 3.872441 2.130009 3.642013 4.947297 40 H 5.150279 5.091857 3.427681 5.621210 6.466903 41 H 5.629034 5.714506 3.427649 5.392398 7.030980 42 H 5.100090 2.875049 3.935975 6.405533 5.621136 43 H 4.949242 5.461149 7.197509 5.797245 3.499307 44 H 6.490848 4.460903 5.034421 7.286705 6.983193 45 H 6.357147 6.887579 8.612937 6.908661 4.861295 46 H 4.566793 5.205873 6.211963 4.622976 3.712403 47 H 8.301705 8.737769 10.432164 8.653650 6.875246 48 H 7.045789 7.505982 8.577688 6.982929 6.137382 16 17 18 19 20 16 C 0.000000 17 C 2.371633 0.000000 18 C 6.643693 6.823349 0.000000 19 C 1.385215 2.783502 8.002895 0.000000 20 C 2.758864 1.391679 8.157856 2.425264 0.000000 21 C 3.768473 4.308881 6.819028 4.530832 4.996159 22 C 6.659902 7.299882 1.373658 8.012050 8.565008 23 C 2.368928 2.386589 8.652350 1.387260 1.386302 24 C 7.918086 7.803916 1.470283 9.269524 9.172529 25 C 4.902430 4.345810 7.245270 5.575617 5.079038 26 C 9.131935 9.163291 2.511146 10.497335 10.528331 27 C 8.116578 7.583455 2.481675 9.418875 8.955460 28 C 10.327268 10.157514 3.780403 11.685335 11.535667 29 C 9.437655 8.752132 3.761622 10.722890 10.113785 30 C 10.470557 9.979452 4.273608 11.794063 11.353753 31 C 11.815950 11.197149 5.702611 13.125067 12.561798 32 H 2.737952 3.851433 4.308273 3.967415 4.818096 33 H 4.139386 4.492653 3.619954 5.471735 5.749500 34 H 2.893554 4.125474 4.782710 4.171073 5.120517 35 H 4.560329 3.846230 4.092288 5.579885 4.997455 36 H 3.363495 3.002731 5.345890 4.144972 3.845470 37 H 4.538857 4.631466 4.297636 5.500066 5.576085 38 H 4.024664 2.907487 4.931819 5.080737 4.227894 39 H 3.351899 1.084135 6.616232 3.867565 2.149232 40 H 2.153116 3.866859 8.653174 1.083411 3.411346 41 H 3.842913 2.165924 8.927608 3.401019 1.084132 42 H 3.699206 4.800740 7.093110 4.389464 5.367311 43 H 7.578237 8.339342 2.219786 8.919458 9.591041 44 H 5.789492 4.896905 7.949693 6.359006 5.536781 45 H 9.256253 9.555669 2.744721 10.623834 10.894638 46 H 7.352499 6.622348 2.668308 8.610164 7.983150 47 H 11.259435 11.188269 4.656361 12.626154 12.565062 48 H 9.776321 8.833461 4.629294 11.007067 10.162190 21 22 23 24 25 21 C 0.000000 22 C 6.875252 0.000000 23 C 5.071154 8.852170 0.000000 24 C 7.806242 2.539255 9.806794 0.000000 25 C 2.089819 7.664626 5.629149 7.931584 0.000000 26 C 8.863633 3.029479 11.109449 1.403298 9.063509 27 C 7.950030 3.775600 9.765071 1.402926 7.717851 28 C 9.895334 4.412533 12.213881 2.425434 9.881249 29 C 9.083118 4.957987 10.999716 2.425932 8.658252 30 C 9.999900 5.219963 12.170105 2.803535 9.701454 31 C 11.223203 6.625316 13.440726 4.232558 10.774161 32 H 4.949008 4.213507 4.838877 5.688199 6.037798 33 H 3.202112 3.824734 6.132833 4.642020 3.870691 34 H 2.647938 4.605233 5.111889 6.043672 4.137167 35 H 6.403819 4.865768 5.736062 4.894686 6.521430 36 H 6.151429 5.781186 4.323189 6.395429 6.578021 37 H 7.008033 4.633864 5.936577 5.357882 7.591087 38 H 3.678723 5.670070 5.130258 5.619920 3.142380 39 H 4.691574 7.283816 3.373861 7.427690 4.286195 40 H 5.042090 8.511408 2.162415 9.983644 6.323624 41 H 5.780945 9.438240 2.144913 9.846336 5.546072 42 H 1.081183 6.942491 5.166150 8.195993 3.149375 43 H 7.611560 1.080631 9.823205 2.948767 8.470605 44 H 3.135363 8.483891 6.220037 8.494743 1.081418 45 H 9.030677 2.733690 11.353801 2.164735 9.458120 46 H 7.332522 4.038699 8.858603 2.146612 6.991606 47 H 10.756275 5.073404 13.204998 3.408771 10.803184 48 H 9.397845 5.899546 11.152074 3.409440 8.743650 26 27 28 29 30 26 C 0.000000 27 C 2.414639 0.000000 28 C 1.384998 2.789028 0.000000 29 C 2.789318 1.385937 2.426850 0.000000 30 C 2.412604 2.412319 1.403013 1.401875 0.000000 31 C 3.718598 3.719536 2.453037 2.453549 1.429023 32 H 6.808377 6.140998 8.076212 7.520126 8.393239 33 H 5.731533 4.939074 6.829878 6.177712 7.027404 34 H 7.077853 6.494301 8.294894 7.801534 8.620228 35 H 6.227551 4.689215 7.168745 5.875231 7.022964 36 H 7.685694 6.367106 8.745332 7.606982 8.716465 37 H 6.510252 5.558270 7.609464 6.809020 7.745191 38 H 6.949724 5.265029 7.802209 6.340819 7.542002 39 H 8.816685 7.027848 9.703077 8.104118 9.391181 40 H 11.152448 10.241703 12.389404 11.573110 12.588134 41 H 11.227237 9.499267 12.161961 10.579907 11.872635 42 H 9.184302 8.502149 10.296556 9.691176 10.532631 43 H 2.923153 4.321099 4.258572 5.321804 5.301066 44 H 9.625757 8.129978 10.331267 8.947884 10.024600 45 H 1.085049 3.404465 2.130985 3.874259 3.389326 46 H 3.393099 1.084196 3.873144 2.148134 3.398917 47 H 2.147273 3.873813 1.084798 3.409323 2.158901 48 H 3.874223 2.148488 3.409505 1.084914 2.157795 31 32 33 34 35 31 C 0.000000 32 H 9.793742 0.000000 33 H 8.344079 3.258448 0.000000 34 H 9.980840 2.609756 1.779710 0.000000 35 H 8.265212 3.059438 4.253627 4.743436 0.000000 36 H 9.996000 2.499295 4.713810 4.531251 1.776350 37 H 9.055018 2.476413 4.852789 4.878735 1.774405 38 H 8.708451 4.034564 2.593271 3.459657 3.483236 39 H 10.540163 4.309538 4.528688 4.583331 3.538175 40 H 13.945884 4.494068 6.149645 4.651942 6.451241 41 H 13.017888 5.796996 6.602992 6.120755 5.557799 42 H 11.802229 4.912822 3.586595 2.548953 6.839798 43 H 6.635783 5.146793 4.665769 5.386988 5.922348 44 H 10.999681 6.969028 4.764993 5.189333 7.116679 45 H 4.582053 6.840144 5.932157 7.096269 6.692064 46 H 4.598747 5.573318 4.453657 5.988838 3.833089 47 H 2.674808 8.954143 7.717230 9.134067 8.187854 48 H 2.675865 8.049451 6.670014 8.326222 6.092823 36 37 38 39 40 36 H 0.000000 37 H 1.772641 0.000000 38 H 3.983698 4.817243 0.000000 39 H 3.153574 4.699030 2.420682 0.000000 40 H 4.950414 6.146912 6.058639 4.950883 0.000000 41 H 4.513292 6.281298 4.777284 2.500541 4.299635 42 H 6.418976 7.185640 4.509631 5.359069 4.681756 43 H 6.816914 5.594913 6.664826 8.344768 9.350584 44 H 7.261448 8.336905 3.667004 4.672262 7.141977 45 H 7.995486 6.720944 7.474561 9.321058 11.189856 46 H 5.537286 4.948121 4.356035 6.010254 9.485699 47 H 9.730681 8.522423 8.831944 10.760488 13.292165 48 H 7.853557 7.223360 6.428493 8.079303 11.915354 41 42 43 44 45 41 H 0.000000 42 H 6.241555 0.000000 43 H 10.483485 7.606089 0.000000 44 H 5.815170 4.166244 9.291978 0.000000 45 H 11.664936 9.228388 2.262663 10.103284 0.000000 46 H 8.480487 7.949731 4.791036 7.378545 4.296940 47 H 13.213042 11.109797 4.708619 11.260421 2.454121 48 H 10.524159 10.095971 6.343320 8.913288 4.959138 46 47 48 46 H 0.000000 47 H 4.957938 0.000000 48 H 2.481339 4.304838 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2741053 0.0625527 0.0595547 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.6629833471 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000053 -0.000054 -0.000056 Rot= 1.000000 -0.000028 -0.000006 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 5.55D-15 for 1667. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 3208 2895. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1667. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2427 665. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531357 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000039540 -0.000016816 0.000071218 2 9 -0.000004627 0.000002493 -0.000005575 3 9 -0.000002437 -0.000002068 -0.000007239 4 8 -0.000031672 -0.000042332 -0.000008226 5 7 0.000021116 -0.000021344 -0.000039246 6 7 -0.000005377 0.000009832 -0.000050405 7 7 -0.000019640 -0.000024314 0.000030829 8 7 -0.000079313 0.000076275 0.000029817 9 7 0.000069276 0.000017505 0.000010342 10 6 0.000021914 0.000027967 -0.000048686 11 6 -0.000007947 -0.000015614 0.000039616 12 6 0.000007664 -0.000019655 0.000037401 13 6 0.000010766 -0.000014936 0.000082860 14 6 0.000005352 0.000027628 0.000021194 15 6 -0.000004887 0.000020768 -0.000069685 16 6 0.000020648 0.000018197 -0.000039925 17 6 -0.000017104 -0.000005079 -0.000019596 18 6 0.000034793 0.000001445 0.000011231 19 6 -0.000006036 -0.000008355 0.000001803 20 6 0.000036661 0.000019866 -0.000016875 21 6 0.000011640 0.000023920 -0.000025795 22 6 -0.000041891 -0.000012008 -0.000021255 23 6 -0.000016867 -0.000004688 0.000032800 24 6 -0.000037480 0.000006330 -0.000005729 25 6 0.000030492 -0.000032255 0.000029470 26 6 -0.000020571 -0.000018935 0.000038236 27 6 0.000010652 -0.000016792 0.000018964 28 6 0.000059583 0.000012724 -0.000010477 29 6 -0.000004137 0.000021404 -0.000057696 30 6 0.000024303 -0.000007363 0.000061146 31 6 -0.000110422 -0.000020461 -0.000040769 32 1 -0.000008996 0.000009722 -0.000018476 33 1 -0.000001722 -0.000006327 0.000011936 34 1 0.000004900 0.000001740 -0.000004527 35 1 0.000004804 -0.000005712 -0.000018925 36 1 0.000004932 0.000002307 0.000002666 37 1 0.000002308 0.000004627 0.000000392 38 1 0.000014425 0.000002781 0.000003795 39 1 -0.000010582 -0.000001513 -0.000008333 40 1 0.000000216 0.000000102 0.000000581 41 1 0.000000098 0.000002684 -0.000001033 42 1 0.000012173 -0.000013060 -0.000015757 43 1 -0.000012935 -0.000008636 0.000002641 44 1 -0.000000543 -0.000003724 0.000011349 45 1 0.000006387 0.000011646 -0.000021385 46 1 0.000003870 0.000004164 -0.000002216 47 1 -0.000011079 -0.000002211 -0.000003527 48 1 -0.000002247 -0.000001928 0.000011073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000110422 RMS 0.000027008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084656 RMS 0.000016289 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= -2.50D-07 DEPred=-4.47D-07 R= 5.58D-01 Trust test= 5.58D-01 RLast= 9.28D-03 DXMaxT set to 3.30D-01 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00142 0.00349 0.00414 0.00701 0.00730 Eigenvalues --- 0.00977 0.01154 0.01267 0.01483 0.01601 Eigenvalues --- 0.01685 0.01717 0.01786 0.01799 0.01973 Eigenvalues --- 0.02060 0.02065 0.02128 0.02134 0.02156 Eigenvalues --- 0.02167 0.02171 0.02172 0.02181 0.02203 Eigenvalues --- 0.02208 0.02226 0.02235 0.02261 0.02265 Eigenvalues --- 0.02273 0.02379 0.02496 0.02504 0.02565 Eigenvalues --- 0.02848 0.02879 0.03845 0.04807 0.04929 Eigenvalues --- 0.05243 0.05522 0.05619 0.05685 0.05820 Eigenvalues --- 0.06412 0.06622 0.07967 0.09342 0.12813 Eigenvalues --- 0.14593 0.15979 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16004 0.16007 Eigenvalues --- 0.16019 0.16064 0.16089 0.16282 0.17038 Eigenvalues --- 0.17632 0.18781 0.19481 0.21962 0.22287 Eigenvalues --- 0.22622 0.23032 0.23283 0.23657 0.24103 Eigenvalues --- 0.24188 0.24668 0.24868 0.24947 0.25000 Eigenvalues --- 0.25011 0.25086 0.25259 0.25566 0.25878 Eigenvalues --- 0.26617 0.27562 0.28721 0.29220 0.29735 Eigenvalues --- 0.31321 0.32126 0.33128 0.33723 0.34417 Eigenvalues --- 0.34450 0.34466 0.34538 0.34779 0.35036 Eigenvalues --- 0.35376 0.35399 0.35464 0.35477 0.35501 Eigenvalues --- 0.35516 0.35606 0.35802 0.35862 0.35963 Eigenvalues --- 0.36269 0.40304 0.41123 0.41579 0.42291 Eigenvalues --- 0.42845 0.42938 0.44594 0.45482 0.46018 Eigenvalues --- 0.46551 0.46649 0.47378 0.47482 0.47500 Eigenvalues --- 0.48016 0.48057 0.48748 0.49243 0.52437 Eigenvalues --- 0.52895 0.53305 0.55220 0.56360 0.60256 Eigenvalues --- 0.62234 0.65039 1.26463 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.86729574D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78847 0.35933 0.10239 -0.16408 -0.06947 RFO-DIIS coefs: -0.01870 0.01003 -0.00769 -0.00029 Iteration 1 RMS(Cart)= 0.00094161 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30841 0.00006 -0.00004 0.00014 0.00011 3.30852 R2 3.23696 -0.00004 0.00010 -0.00016 -0.00006 3.23690 R3 2.55666 -0.00001 0.00004 -0.00004 -0.00000 2.55666 R4 2.53279 0.00000 -0.00007 0.00005 -0.00002 2.53277 R5 2.65518 -0.00002 0.00000 -0.00003 -0.00003 2.65516 R6 1.84672 -0.00000 0.00001 -0.00000 0.00001 1.84673 R7 2.55351 -0.00006 0.00008 -0.00016 -0.00007 2.55344 R8 2.73888 0.00002 -0.00000 0.00004 0.00003 2.73891 R9 2.53709 0.00003 -0.00001 0.00006 0.00004 2.53713 R10 2.45340 0.00002 -0.00006 0.00007 0.00001 2.45341 R11 2.60241 0.00003 -0.00003 0.00007 0.00003 2.60244 R12 2.50171 0.00001 -0.00001 0.00001 0.00001 2.50172 R13 2.50127 0.00002 -0.00002 0.00003 0.00001 2.50127 R14 2.55726 0.00002 -0.00005 0.00006 0.00002 2.55728 R15 2.19803 0.00006 -0.00003 0.00006 0.00003 2.19806 R16 2.95226 -0.00002 0.00012 -0.00013 -0.00002 2.95225 R17 2.92380 0.00002 -0.00002 0.00008 0.00006 2.92386 R18 2.90092 -0.00002 -0.00003 0.00004 0.00001 2.90092 R19 2.89352 -0.00003 0.00003 -0.00006 -0.00003 2.89349 R20 2.84529 -0.00002 0.00003 -0.00005 -0.00003 2.84526 R21 2.06811 -0.00001 0.00003 -0.00006 -0.00003 2.06808 R22 2.06555 -0.00000 0.00000 -0.00000 0.00000 2.06555 R23 2.05967 -0.00001 0.00004 -0.00006 -0.00002 2.05965 R24 2.63763 -0.00003 -0.00001 -0.00002 -0.00002 2.63760 R25 2.63990 0.00003 -0.00004 0.00009 0.00004 2.63995 R26 2.06146 0.00001 -0.00003 0.00005 0.00002 2.06148 R27 2.06549 -0.00001 0.00001 -0.00003 -0.00002 2.06547 R28 2.06575 -0.00000 0.00001 -0.00002 -0.00001 2.06574 R29 2.61768 0.00001 -0.00002 0.00001 -0.00001 2.61767 R30 2.62989 -0.00002 0.00001 -0.00004 -0.00003 2.62987 R31 2.04872 -0.00000 0.00001 -0.00001 -0.00000 2.04872 R32 2.59584 0.00001 -0.00001 0.00001 0.00000 2.59584 R33 2.77843 -0.00001 0.00002 -0.00002 -0.00000 2.77843 R34 2.62154 -0.00001 0.00002 -0.00001 0.00002 2.62156 R35 2.04735 0.00000 -0.00000 0.00001 0.00001 2.04736 R36 2.61973 0.00003 -0.00002 0.00005 0.00003 2.61976 R37 2.04871 0.00000 -0.00000 0.00001 0.00001 2.04872 R38 2.04314 -0.00002 0.00004 -0.00006 -0.00003 2.04311 R39 2.04210 -0.00001 -0.00000 -0.00000 -0.00000 2.04209 R40 2.65185 0.00002 -0.00005 0.00008 0.00004 2.65189 R41 2.65115 -0.00000 -0.00001 0.00004 0.00003 2.65118 R42 2.04358 -0.00001 0.00002 -0.00004 -0.00002 2.04357 R43 2.61727 0.00003 -0.00003 0.00005 0.00002 2.61729 R44 2.05044 -0.00002 0.00004 -0.00008 -0.00004 2.05041 R45 2.61904 0.00000 -0.00000 -0.00002 -0.00002 2.61902 R46 2.04883 -0.00000 0.00001 -0.00002 -0.00002 2.04882 R47 2.65131 -0.00001 -0.00001 0.00003 0.00002 2.65133 R48 2.04997 -0.00001 0.00002 -0.00003 -0.00001 2.04996 R49 2.64916 0.00002 -0.00003 0.00006 0.00003 2.64919 R50 2.05019 -0.00001 0.00002 -0.00003 -0.00001 2.05018 R51 2.70046 -0.00003 0.00005 -0.00010 -0.00005 2.70041 A1 1.56254 -0.00002 0.00003 -0.00008 -0.00005 1.56249 A2 1.87089 0.00001 0.00010 -0.00013 -0.00004 1.87085 A3 2.09738 0.00003 0.00007 0.00002 0.00009 2.09748 A4 1.90991 -0.00002 -0.00005 -0.00000 -0.00005 1.90986 A5 2.27541 -0.00000 -0.00001 -0.00001 -0.00002 2.27539 A6 1.95773 -0.00003 0.00010 -0.00015 -0.00005 1.95768 A7 1.79304 0.00000 0.00018 -0.00020 -0.00002 1.79302 A8 1.79147 -0.00008 0.00028 -0.00045 -0.00016 1.79130 A9 1.87337 -0.00002 0.00009 -0.00017 -0.00008 1.87330 A10 1.90463 0.00005 -0.00003 0.00026 0.00022 1.90485 A11 1.93208 -0.00001 0.00004 -0.00003 0.00001 1.93209 A12 1.91933 -0.00003 0.00011 -0.00026 -0.00015 1.91918 A13 1.90760 0.00002 -0.00011 0.00008 -0.00003 1.90757 A14 1.92615 -0.00001 -0.00009 0.00011 0.00002 1.92616 A15 1.94133 0.00001 -0.00007 0.00008 0.00002 1.94134 A16 1.97149 -0.00000 0.00006 -0.00011 -0.00005 1.97144 A17 1.85491 -0.00001 0.00004 -0.00009 -0.00005 1.85486 A18 1.91955 -0.00002 0.00005 -0.00011 -0.00006 1.91949 A19 1.90076 0.00000 0.00000 0.00005 0.00005 1.90081 A20 1.87224 0.00002 -0.00009 0.00020 0.00011 1.87234 A21 1.94726 0.00003 0.00003 0.00007 0.00010 1.94737 A22 1.89262 -0.00000 0.00004 0.00003 0.00007 1.89269 A23 1.87727 -0.00001 -0.00001 -0.00008 -0.00010 1.87717 A24 1.89449 -0.00000 -0.00007 0.00011 0.00004 1.89453 A25 1.94488 -0.00001 -0.00005 -0.00002 -0.00007 1.94481 A26 1.90639 -0.00000 0.00006 -0.00011 -0.00005 1.90634 A27 2.14882 0.00002 -0.00009 0.00014 0.00005 2.14887 A28 2.10538 -0.00001 0.00005 -0.00007 -0.00002 2.10535 A29 2.02898 -0.00001 0.00004 -0.00007 -0.00003 2.02895 A30 1.92401 0.00002 -0.00017 0.00026 0.00009 1.92410 A31 1.93105 -0.00001 0.00002 -0.00005 -0.00003 1.93102 A32 1.92028 -0.00001 0.00005 -0.00011 -0.00005 1.92023 A33 1.89991 -0.00001 0.00003 -0.00003 -0.00000 1.89990 A34 1.89667 -0.00001 0.00004 -0.00005 -0.00001 1.89666 A35 1.89120 0.00000 0.00003 -0.00003 -0.00000 1.89119 A36 1.98153 0.00002 -0.00006 0.00009 0.00004 1.98156 A37 2.10911 -0.00002 0.00008 -0.00012 -0.00004 2.10907 A38 2.19220 0.00001 -0.00003 0.00003 -0.00000 2.19219 A39 2.08301 -0.00001 -0.00003 0.00003 0.00000 2.08301 A40 2.04169 -0.00001 0.00006 -0.00009 -0.00003 2.04166 A41 2.15848 0.00002 -0.00003 0.00006 0.00003 2.15851 A42 2.13439 0.00000 -0.00003 0.00004 0.00001 2.13441 A43 2.05501 0.00001 -0.00008 0.00011 0.00003 2.05504 A44 2.09375 -0.00002 0.00011 -0.00015 -0.00004 2.09371 A45 2.00005 0.00000 -0.00002 0.00002 0.00000 2.00005 A46 2.07638 -0.00000 -0.00004 0.00006 0.00002 2.07640 A47 2.20675 -0.00000 0.00006 -0.00008 -0.00002 2.20673 A48 2.04896 -0.00000 0.00002 -0.00002 -0.00000 2.04896 A49 2.11085 0.00000 0.00001 -0.00000 0.00001 2.11086 A50 2.12338 0.00000 -0.00004 0.00002 -0.00001 2.12336 A51 2.06705 -0.00000 0.00002 -0.00002 0.00000 2.06705 A52 2.12153 -0.00000 0.00002 -0.00002 0.00000 2.12153 A53 2.09460 0.00000 -0.00004 0.00004 -0.00000 2.09460 A54 1.92764 0.00005 -0.00013 0.00026 0.00012 1.92776 A55 2.14444 -0.00004 0.00008 -0.00020 -0.00012 2.14432 A56 2.21109 -0.00001 0.00005 -0.00005 -0.00000 2.21108 A57 1.92291 0.00003 -0.00005 0.00011 0.00006 1.92297 A58 2.10688 -0.00003 0.00008 -0.00015 -0.00008 2.10681 A59 2.25338 -0.00000 -0.00003 0.00004 0.00001 2.25340 A60 2.06917 0.00001 -0.00001 0.00003 0.00002 2.06919 A61 2.08552 -0.00000 0.00003 -0.00004 -0.00001 2.08552 A62 2.12849 -0.00001 -0.00003 0.00001 -0.00001 2.12847 A63 2.12592 0.00001 0.00005 -0.00006 -0.00001 2.12591 A64 2.08493 -0.00000 -0.00005 0.00005 0.00001 2.08493 A65 2.07234 -0.00000 0.00000 0.00001 0.00001 2.07234 A66 2.00269 0.00004 -0.00028 0.00040 0.00012 2.00280 A67 2.12282 -0.00002 0.00014 -0.00021 -0.00007 2.12275 A68 2.15766 -0.00002 0.00014 -0.00019 -0.00005 2.15762 A69 2.10982 -0.00000 -0.00000 -0.00000 -0.00000 2.10982 A70 2.10080 0.00001 -0.00002 0.00006 0.00004 2.10083 A71 2.07254 -0.00001 0.00003 -0.00006 -0.00003 2.07251 A72 2.10983 0.00001 -0.00004 0.00006 0.00002 2.10985 A73 2.07297 -0.00000 -0.00006 0.00006 -0.00000 2.07297 A74 2.10038 -0.00001 0.00010 -0.00012 -0.00002 2.10036 A75 2.09167 -0.00001 0.00005 -0.00009 -0.00004 2.09163 A76 2.09953 0.00000 0.00003 -0.00003 -0.00000 2.09952 A77 2.09198 0.00001 -0.00008 0.00013 0.00004 2.09202 A78 2.09152 -0.00002 0.00007 -0.00012 -0.00005 2.09147 A79 2.09998 0.00001 0.00000 0.00001 0.00001 2.09999 A80 2.09169 0.00001 -0.00008 0.00011 0.00004 2.09173 A81 2.09118 0.00002 -0.00009 0.00015 0.00006 2.09125 A82 2.09494 0.00001 0.00004 -0.00006 -0.00002 2.09492 A83 2.09706 -0.00003 0.00005 -0.00009 -0.00004 2.09702 A84 3.14196 -0.00008 -0.00057 -0.00064 -0.00121 3.14075 A85 3.14136 -0.00001 -0.00025 0.00042 0.00017 3.14153 D1 0.00653 0.00000 -0.00001 0.00016 0.00015 0.00669 D2 3.12119 0.00000 -0.00003 0.00006 0.00003 3.12122 D3 -0.00437 -0.00000 0.00009 -0.00022 -0.00013 -0.00450 D4 3.13228 -0.00000 0.00013 -0.00009 0.00005 3.13232 D5 -2.79899 0.00002 -0.00069 0.00046 -0.00023 -2.79922 D6 -0.71962 -0.00000 -0.00052 0.00019 -0.00033 -0.71995 D7 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-3.14102 -0.00000 0.00002 -0.00000 0.00001 -3.14101 D26 0.00742 0.00000 0.00003 -0.00016 -0.00013 0.00729 D27 3.14158 -0.00000 0.00010 -0.00017 -0.00007 3.14150 D28 -0.00820 0.00001 -0.00007 0.00033 0.00027 -0.00794 D29 3.13845 -0.00000 -0.00001 -0.00003 -0.00004 3.13840 D30 -0.91583 0.00002 -0.00002 0.00009 0.00007 -0.91576 D31 1.25263 0.00000 0.00004 -0.00008 -0.00004 1.25259 D32 -2.98222 0.00002 -0.00001 0.00004 0.00003 -2.98219 D33 -2.98573 -0.00001 -0.00010 0.00003 -0.00007 -2.98580 D34 -0.81728 -0.00002 -0.00003 -0.00015 -0.00018 -0.81746 D35 1.23106 -0.00001 -0.00009 -0.00002 -0.00011 1.23095 D36 1.18046 0.00001 0.00001 0.00001 0.00002 1.18048 D37 -2.93427 -0.00001 0.00008 -0.00017 -0.00009 -2.93436 D38 -0.88593 0.00000 0.00002 -0.00004 -0.00002 -0.88595 D39 1.16082 0.00001 0.00001 0.00017 0.00018 1.16101 D40 -0.92364 -0.00000 -0.00001 0.00002 0.00001 -0.92363 D41 -3.02367 0.00001 -0.00002 0.00010 0.00009 -3.02359 D42 -3.07178 0.00000 0.00017 -0.00004 0.00014 -3.07165 D43 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-0.00001 0.00027 -0.00038 -0.00011 1.06311 D62 -1.02598 -0.00000 0.00019 -0.00024 -0.00005 -1.02603 D63 1.93442 0.00000 -0.00022 0.00015 -0.00007 1.93435 D64 -1.23754 -0.00000 -0.00025 0.00004 -0.00021 -1.23775 D65 -2.16843 0.00000 -0.00022 0.00008 -0.00014 -2.16857 D66 0.94279 0.00000 -0.00025 -0.00003 -0.00027 0.94251 D67 -0.10370 0.00000 -0.00024 0.00019 -0.00005 -0.10375 D68 3.00752 0.00000 -0.00027 0.00008 -0.00019 3.00734 D69 -0.00004 0.00000 0.00007 -0.00006 0.00001 -0.00003 D70 -3.14081 0.00000 -0.00004 0.00010 0.00006 -3.14075 D71 3.13574 0.00000 0.00011 -0.00016 -0.00005 3.13568 D72 -0.00504 0.00000 0.00001 -0.00000 0.00000 -0.00503 D73 3.14011 -0.00000 -0.00003 0.00003 -0.00001 3.14010 D74 0.00711 0.00000 0.00000 -0.00002 -0.00001 0.00710 D75 0.00418 0.00000 -0.00008 0.00013 0.00005 0.00423 D76 -3.12882 0.00000 -0.00004 0.00008 0.00004 -3.12878 D77 -3.13859 -0.00000 -0.00005 0.00006 0.00001 -3.13857 D78 0.00304 -0.00000 -0.00006 0.00008 0.00003 0.00307 D79 0.00220 -0.00000 0.00005 -0.00009 -0.00004 0.00216 D80 -3.13935 -0.00000 0.00004 -0.00007 -0.00003 -3.13938 D81 -0.00063 -0.00000 0.00009 -0.00015 -0.00006 -0.00069 D82 -3.14115 0.00000 0.00000 0.00001 0.00001 -3.14114 D83 3.13218 -0.00000 0.00005 -0.00010 -0.00005 3.13213 D84 -0.00834 -0.00000 -0.00004 0.00005 0.00001 -0.00832 D85 0.00168 0.00000 -0.00015 0.00024 0.00009 0.00176 D86 -3.13444 -0.00000 -0.00020 0.00010 -0.00011 -3.13454 D87 3.13847 0.00000 0.00004 0.00005 0.00009 3.13856 D88 0.00236 -0.00000 -0.00001 -0.00010 -0.00011 0.00226 D89 -3.04056 -0.00001 -0.00041 -0.00057 -0.00098 -3.04154 D90 0.10174 -0.00001 -0.00034 -0.00072 -0.00106 0.10067 D91 0.10601 -0.00001 -0.00061 -0.00036 -0.00098 0.10503 D92 -3.03487 -0.00001 -0.00054 -0.00052 -0.00106 -3.03593 D93 -3.14149 -0.00000 0.00007 -0.00012 -0.00005 -3.14154 D94 0.00172 0.00000 -0.00004 0.00007 0.00003 0.00175 D95 0.00007 -0.00000 0.00007 -0.00014 -0.00007 -0.00000 D96 -3.13991 -0.00000 -0.00003 0.00005 0.00001 -3.13989 D97 3.14075 0.00000 -0.00013 0.00024 0.00010 3.14086 D98 -0.00247 0.00000 -0.00002 0.00004 0.00002 -0.00245 D99 -0.00189 0.00000 -0.00005 0.00009 0.00004 -0.00186 D100 3.13807 -0.00000 0.00006 -0.00011 -0.00005 3.13802 D101 -3.13608 -0.00000 0.00003 -0.00014 -0.00011 -3.13619 D102 0.01336 -0.00000 0.00002 -0.00022 -0.00020 0.01316 D103 0.00481 -0.00000 -0.00004 0.00001 -0.00003 0.00478 D104 -3.12893 -0.00000 -0.00005 -0.00007 -0.00012 -3.12905 D105 3.13705 0.00000 -0.00004 0.00014 0.00010 3.13715 D106 -0.00255 0.00000 -0.00004 0.00014 0.00010 -0.00245 D107 -0.00385 -0.00000 0.00003 -0.00001 0.00002 -0.00383 D108 3.13973 -0.00000 0.00003 -0.00001 0.00002 3.13975 D109 -0.00248 -0.00000 0.00003 -0.00000 0.00002 -0.00246 D110 -3.14035 0.00000 0.00000 -0.00001 -0.00001 -3.14036 D111 3.13139 0.00000 0.00004 0.00007 0.00011 3.13150 D112 -0.00648 0.00000 0.00001 0.00006 0.00007 -0.00641 D113 0.00057 0.00000 -0.00000 0.00000 0.00000 0.00058 D114 -3.13971 -0.00000 -0.00000 -0.00001 -0.00001 -3.13973 D115 3.14014 0.00000 -0.00000 0.00001 0.00000 3.14015 D116 -0.00014 -0.00000 -0.00001 -0.00001 -0.00001 -0.00016 D117 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00089 D118 -3.14103 0.00000 -0.00002 0.00002 0.00000 -3.14103 D119 3.13700 0.00000 0.00003 0.00001 0.00003 3.13703 D120 -0.00314 0.00000 0.00000 0.00003 0.00003 -0.00311 D121 0.00183 -0.00000 -0.00002 -0.00000 -0.00002 0.00182 D122 -3.14121 -0.00000 0.00001 -0.00002 -0.00002 -3.14123 D123 -3.14106 0.00000 -0.00001 0.00001 0.00000 -3.14106 D124 -0.00092 -0.00000 0.00001 -0.00001 0.00000 -0.00092 Item Value Threshold Converged? Maximum Force 0.000085 0.000002 NO RMS Force 0.000016 0.000001 NO Maximum Displacement 0.005026 0.000006 NO RMS Displacement 0.000942 0.000004 NO Predicted change in Energy=-2.001918D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747600 -1.716984 2.573731 2 9 0 -3.568616 -1.109136 1.746127 3 9 0 -7.012135 -1.112773 -1.421679 4 8 0 -0.870448 0.267739 -1.268279 5 7 0 -2.116846 2.042648 0.707914 6 7 0 1.546503 -1.023943 0.239725 7 7 0 -1.809361 2.735458 -0.410687 8 7 0 -3.471389 3.763586 0.713900 9 7 0 8.641984 0.969329 -1.663378 10 6 0 -1.557560 -0.217319 -0.142776 11 6 0 -0.888756 -1.569365 0.263839 12 6 0 -1.426336 0.804960 1.011210 13 6 0 -3.036411 -0.462259 -0.473754 14 6 0 -0.805243 -2.527135 -0.927872 15 6 0 0.475159 -1.389224 0.875608 16 6 0 -3.968500 -0.892361 0.471958 17 6 0 -3.517540 -0.265677 -1.770471 18 6 0 2.648382 -0.973521 1.064270 19 6 0 -5.304940 -1.117824 0.185779 20 6 0 -4.850400 -0.478874 -2.109237 21 6 0 -3.109318 2.667459 1.361490 22 6 0 2.400845 -1.317400 2.370950 23 6 0 -5.723631 -0.901766 -1.119031 24 6 0 3.942995 -0.566328 0.498673 25 6 0 -2.651771 3.755580 -0.362883 26 6 0 5.125518 -0.607453 1.253159 27 6 0 4.006190 -0.122599 -0.830748 28 6 0 6.333911 -0.213309 0.702989 29 6 0 5.209895 0.273210 -1.392198 30 6 0 6.383653 0.231267 -0.626805 31 6 0 7.628374 0.638222 -1.198719 32 1 0 -1.532779 -2.011908 1.030038 33 1 0 -0.366560 1.027643 1.159623 34 1 0 -1.844282 0.414156 1.938850 35 1 0 -0.147728 -2.117532 -1.695947 36 1 0 -1.795397 -2.690561 -1.360927 37 1 0 -0.407112 -3.492608 -0.604893 38 1 0 -1.059665 1.224365 -1.332108 39 1 0 -2.811433 0.056703 -2.527326 40 1 0 -5.991182 -1.449842 0.955598 41 1 0 -5.210888 -0.322953 -3.119728 42 1 0 -3.523890 2.298794 2.289466 43 1 0 3.083775 -1.352561 3.207688 44 1 0 -2.665740 4.515947 -1.131708 45 1 0 5.109077 -0.957156 2.280158 46 1 0 3.093222 -0.092233 -1.414727 47 1 0 7.242441 -0.250078 1.294593 48 1 0 5.247929 0.616435 -2.420681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436680 0.000000 3 F 8.748821 4.678978 0.000000 4 O 4.617169 4.273469 6.296798 0.000000 5 N 5.081452 3.622053 6.201266 2.934135 0.000000 6 N 2.562447 5.333006 8.718856 3.127967 4.800345 7 N 5.938774 4.746338 6.549797 2.776087 1.351222 8 N 7.162086 4.981804 6.393470 4.786948 2.190080 9 N 9.353645 12.846926 15.793829 9.546450 11.069213 10 C 3.865510 2.899593 5.673608 1.405048 2.478695 11 C 2.834617 3.096876 6.367514 2.392210 3.840839 12 C 3.677998 2.965338 6.387316 2.407008 1.449367 13 C 5.017991 2.372670 4.138613 2.419826 2.918304 14 C 3.915213 4.098441 6.385122 2.816282 5.027824 15 C 1.750792 4.145885 7.836678 3.025299 4.303993 16 C 5.228676 1.352925 3.591401 3.737937 3.478300 17 C 6.258579 3.616697 3.612675 2.746602 3.665065 18 C 2.538539 6.255748 9.976218 4.400418 5.650810 19 C 6.534106 2.334434 2.344880 4.868140 4.519419 20 C 7.402751 4.111451 2.355347 4.135778 4.665483 21 C 5.963949 3.823817 6.104766 4.205577 1.342591 22 C 1.712894 6.005684 10.150375 5.143735 5.870702 23 C 7.495192 3.591131 1.340285 4.994337 5.001620 24 C 3.980004 7.633812 11.135585 5.194904 6.600925 25 C 7.080139 5.380891 6.620776 4.019687 2.089710 26 C 4.705437 8.722538 12.439162 6.563172 7.731246 27 C 4.975033 8.061714 11.078499 4.911761 6.674380 28 C 6.080098 9.997534 13.544010 7.484658 8.746695 29 C 6.292976 9.424554 12.300400 6.081609 7.824482 30 C 6.767880 10.318679 13.486490 7.282500 8.793239 31 C 8.192889 11.708884 14.746532 8.507178 10.028807 32 H 2.769494 2.339319 6.069820 3.304199 4.109054 33 H 3.282382 3.893966 7.443667 2.593466 2.073108 34 H 3.415067 2.308872 6.350699 3.354917 2.059485 35 H 4.380891 4.956532 6.942972 2.528783 5.192598 36 H 4.785000 3.911392 5.450455 3.100911 5.175587 37 H 3.819667 4.604708 7.068032 3.846422 5.940177 38 H 5.212804 4.606039 6.395478 0.977246 2.439039 39 H 6.467880 4.493875 4.498448 2.323178 3.859172 40 H 6.935481 2.570961 2.609101 5.841029 5.222002 41 H 8.358372 5.195352 2.598399 4.755649 5.460770 42 H 5.869660 3.451262 6.130191 4.880932 2.132297 43 H 2.447941 6.815403 11.109273 6.188339 6.694981 44 H 8.014400 6.382686 7.117424 4.614000 3.130927 45 H 4.436891 8.695438 12.674841 7.060205 7.980272 46 H 4.904035 7.443465 10.156761 3.982676 6.017319 47 H 6.780190 10.854530 14.536689 8.523815 9.653862 48 H 7.116317 9.903098 12.421648 6.235717 8.127860 6 7 8 9 10 6 N 0.000000 7 N 5.081138 0.000000 8 N 6.951584 2.254790 0.000000 9 N 7.611884 10.673287 12.656742 0.000000 10 C 3.229885 2.975579 4.499360 10.380321 0.000000 11 C 2.495707 4.453538 5.942467 10.049584 1.562262 12 C 3.574612 2.428028 3.608892 10.418805 1.547242 13 C 4.672006 3.425642 4.411065 11.825800 1.535103 14 C 3.025489 5.382436 7.026871 10.100314 2.552960 15 C 1.298290 4.887390 6.492521 8.871655 2.557813 16 C 5.521459 4.313004 4.688656 12.924776 2.578024 17 C 5.500945 3.711293 4.733834 12.222550 2.548186 18 C 1.377154 5.983602 7.746904 6.865712 4.440579 19 C 6.852299 5.236662 5.241087 14.222949 3.868038 20 C 6.836308 4.739718 5.279228 13.577206 3.844240 21 C 6.046609 2.198891 1.323617 12.252615 3.604541 22 C 2.314765 6.472171 7.940111 7.775394 4.816426 23 C 7.397026 5.390052 5.495247 14.497179 4.333323 24 C 2.453495 6.694649 8.588805 5.395665 5.548817 25 C 6.390030 1.323854 1.353254 11.704845 4.126702 26 C 3.742975 7.876293 9.659378 4.833007 6.838448 27 C 2.829910 6.493502 8.567529 4.834890 5.606923 28 C 4.877604 8.732032 10.581102 3.510773 7.936665 29 C 4.214999 7.503065 9.590780 3.512457 6.899284 30 C 5.071927 8.569898 10.554459 2.592157 7.968587 31 C 6.466921 9.700012 11.688915 1.163162 9.285922 32 H 3.329061 4.968870 6.100368 10.939290 2.143981 33 H 2.952123 2.732065 4.162212 9.440689 2.159781 34 H 4.056179 3.303027 3.920033 11.101624 2.194115 35 H 2.795207 5.288141 7.172282 9.316051 2.830331 36 H 4.063004 5.508614 6.983542 11.064592 2.767197 37 H 3.259493 6.386925 7.986322 10.144724 3.502084 38 H 3.783869 1.922099 4.055885 9.710653 1.934131 39 H 5.274085 3.558095 4.968105 11.522155 2.708019 40 H 7.583572 6.072157 5.795481 15.061241 4.731019 41 H 7.578895 5.316311 5.867057 13.989032 4.713832 42 H 6.399290 3.228175 2.151925 12.860830 4.014111 43 H 3.358571 7.331256 8.681250 7.746751 5.835783 44 H 7.093251 2.103188 2.149741 11.862791 4.960833 45 H 4.106063 8.291009 9.917810 5.634203 7.131761 46 H 2.449007 5.747978 7.905219 5.654866 4.823202 47 H 5.844255 9.682795 11.455691 3.492171 8.916676 48 H 4.844497 7.637779 9.785533 3.495376 7.224865 11 12 13 14 15 11 C 0.000000 12 C 2.546561 0.000000 13 C 2.526291 2.530475 0.000000 14 C 1.531167 3.904952 3.073767 0.000000 15 C 1.505647 2.906632 3.874424 2.487330 0.000000 16 C 3.160138 3.103915 1.395760 3.825990 4.489533 17 C 3.570508 3.641037 1.396999 3.630526 4.919933 18 C 3.675195 4.446249 5.911325 4.279004 2.220653 19 C 4.439895 4.407041 2.451729 4.844961 5.827440 20 C 4.745028 4.807249 2.442466 4.685541 6.172489 21 C 4.907791 2.534567 3.628852 6.126479 5.435184 22 C 3.914700 4.582643 6.195753 4.756542 2.439154 23 C 5.072873 5.090932 2.798339 5.183522 6.530022 24 C 4.940349 5.565325 7.047592 5.331563 3.584010 25 C 5.644115 3.477928 4.236792 6.572776 6.146588 26 C 6.170536 6.706731 8.343883 6.604242 4.730703 27 C 5.220320 5.810810 7.059818 5.379695 4.121186 28 C 7.361974 7.832835 9.447203 7.679911 5.978090 29 C 6.582635 7.078043 8.329827 6.651272 5.506756 30 C 7.544763 8.000509 9.446799 7.705819 6.308212 31 C 8.919305 9.321982 10.745895 9.012144 7.718928 32 H 1.094382 2.818941 2.631294 2.151320 2.107937 33 H 2.796349 1.093041 3.466386 4.145664 2.574956 34 H 2.766415 1.089919 2.830182 4.236613 3.124495 35 H 2.165726 4.183838 3.546572 1.090890 2.744325 36 H 2.172313 4.240508 2.700466 1.093000 3.442527 37 H 2.164610 4.703157 4.014152 1.093143 2.719285 38 H 3.221984 2.408628 2.736603 3.781783 3.749739 39 H 3.759174 3.872935 2.130046 3.641328 4.946953 40 H 5.150492 5.091664 3.427687 5.621564 6.467119 41 H 5.628756 5.714864 3.427672 5.391879 7.030702 42 H 5.099976 2.874929 3.936552 6.405615 5.620753 43 H 4.949166 5.460816 7.197383 5.797149 3.499260 44 H 6.491244 4.460903 5.035161 7.287524 6.983238 45 H 6.357227 6.886719 8.612660 6.909086 4.861342 46 H 4.566798 5.207353 6.212467 4.622100 3.712422 47 H 8.301767 8.737340 10.432012 8.653876 6.875268 48 H 7.045798 7.507278 8.578134 6.982221 6.137388 16 17 18 19 20 16 C 0.000000 17 C 2.371621 0.000000 18 C 6.643835 6.823151 0.000000 19 C 1.385209 2.783499 8.002993 0.000000 20 C 2.758856 1.391665 8.157668 2.425276 0.000000 21 C 3.768524 4.310349 6.818811 4.531161 4.997672 22 C 6.659984 7.299642 1.373659 8.012111 8.564798 23 C 2.368928 2.386592 8.652315 1.387268 1.386318 24 C 7.918255 7.803781 1.470282 9.269647 9.172385 25 C 4.902457 4.347570 7.245190 5.575877 5.080780 26 C 9.131955 9.163057 2.511153 10.497344 10.528114 27 C 8.116973 7.583539 2.481694 9.419179 8.955482 28 C 10.327350 10.157354 3.780420 11.685398 11.535509 29 C 9.438038 8.752235 3.761639 10.723187 10.113819 30 C 10.470763 9.979406 4.273581 11.794217 11.353672 31 C 11.816146 11.197113 5.702557 13.125210 12.561718 32 H 2.738170 3.851163 4.308309 3.967538 4.817868 33 H 4.139235 4.492973 3.619893 5.471654 5.749771 34 H 2.893278 4.125655 4.782736 4.170896 5.120670 35 H 4.560609 3.845850 4.092162 5.580067 4.997113 36 H 3.363832 3.002260 5.345744 4.145201 3.845071 37 H 4.539204 4.631028 4.297435 5.500316 5.575701 38 H 4.024487 2.907496 4.931829 5.080570 4.227839 39 H 3.351900 1.084134 6.615927 3.867562 2.149193 40 H 2.153123 3.866860 8.653366 1.083414 3.411360 41 H 3.842910 2.165918 8.927329 3.401036 1.084138 42 H 3.699254 4.802046 7.092679 4.389866 5.368768 43 H 7.578296 8.339109 2.219793 8.919505 9.590837 44 H 5.789535 4.898725 7.949621 6.359287 5.538641 45 H 9.256143 9.555326 2.744754 10.623746 10.894344 46 H 7.353074 6.622599 2.668328 8.610609 7.983293 47 H 11.259416 11.188032 4.656372 12.626133 12.564841 48 H 9.776829 8.833705 4.629308 11.007467 10.162330 21 22 23 24 25 21 C 0.000000 22 C 6.874592 0.000000 23 C 5.072177 8.852109 0.000000 24 C 7.806213 2.539244 9.806791 0.000000 25 C 2.089693 7.664065 5.630183 7.931715 0.000000 26 C 8.862805 3.029410 11.109363 1.403318 9.062774 27 C 7.951150 3.775653 9.765225 1.402943 7.719301 28 C 9.894798 4.412496 12.213847 2.425458 9.880822 29 C 9.084301 4.958033 10.999872 2.425954 8.659802 30 C 10.000242 5.219929 12.170143 2.803510 9.702027 31 C 11.223658 6.625258 13.440757 4.232504 10.774875 32 H 4.948921 4.213524 4.838817 5.688247 6.037904 33 H 3.201948 3.824274 6.132951 4.642183 3.870640 34 H 2.647836 4.605009 5.111911 6.043843 4.137043 35 H 6.404302 4.865705 5.735993 4.894549 6.522326 36 H 6.151936 5.781083 4.323115 6.395282 6.578920 37 H 7.008209 4.633767 5.936511 5.357649 7.591658 38 H 3.679548 5.669951 5.130147 5.620049 3.143445 39 H 4.693365 7.283482 3.373849 7.427458 4.288589 40 H 5.042028 8.511573 2.162419 9.983850 6.323485 41 H 5.782774 9.437953 2.144929 9.846097 5.548306 42 H 1.081168 6.941613 5.167234 8.195745 3.149249 43 H 7.610743 1.080629 9.823141 2.948760 8.469862 44 H 3.135236 8.483327 6.221132 8.494884 1.081410 45 H 9.029053 2.733595 11.353639 2.164759 9.456548 46 H 7.334492 4.038783 8.858876 2.146620 6.994067 47 H 10.755251 5.073340 13.204897 3.408790 10.802220 48 H 9.399739 5.899605 11.152325 3.409459 8.746086 26 27 28 29 30 26 C 0.000000 27 C 2.414674 0.000000 28 C 1.385009 2.789062 0.000000 29 C 2.789373 1.385928 2.426916 0.000000 30 C 2.412596 2.412290 1.403023 1.401889 0.000000 31 C 3.718561 3.719471 2.453004 2.453509 1.428995 32 H 6.808465 6.141025 8.076307 7.520149 8.393262 33 H 5.731074 4.940200 6.829700 6.178820 7.027867 34 H 7.077569 6.495137 8.294813 7.802382 8.620612 35 H 6.227736 4.688642 7.168864 5.874695 7.022739 36 H 7.685822 6.366627 8.745410 7.606513 8.716242 37 H 6.510490 5.557446 7.609583 6.808231 7.744819 38 H 6.949508 5.265792 7.802147 6.341584 7.542326 39 H 8.816369 7.027838 9.702843 8.104140 9.391063 40 H 11.152542 10.242073 12.389542 11.573469 12.588354 41 H 11.226949 9.499163 12.161726 10.579815 11.872456 42 H 9.183271 8.502999 10.295816 9.692092 10.532745 43 H 2.923027 4.321184 4.258498 5.321887 5.301042 44 H 9.624995 8.131503 10.330813 8.949542 10.025215 45 H 1.085029 3.404494 2.130959 3.874295 3.389295 46 H 3.393125 1.084188 3.873171 2.148107 3.398884 47 H 2.147277 3.873841 1.084792 3.409387 2.158930 48 H 3.874273 2.148482 3.409568 1.084909 2.157827 31 32 33 34 35 31 C 0.000000 32 H 9.793736 0.000000 33 H 8.344603 3.258179 0.000000 34 H 9.981270 2.609361 1.779669 0.000000 35 H 8.264936 3.059496 4.253739 4.743363 0.000000 36 H 9.995728 2.499250 4.713787 4.531025 1.776349 37 H 9.054580 2.476408 4.852610 4.878411 1.774405 38 H 8.708811 4.034481 2.593804 3.459947 3.483143 39 H 10.540063 4.309170 4.529208 4.583654 3.537487 40 H 13.946089 4.494310 6.149466 4.651672 6.451547 41 H 13.017710 5.796690 6.603368 6.120995 5.557271 42 H 11.802454 4.912519 3.586238 2.548701 6.840024 43 H 6.635738 5.146792 4.665271 5.386742 5.922282 44 H 11.000456 6.969193 4.764944 5.189201 7.117711 45 H 4.581994 6.840289 5.931073 7.095505 6.692524 46 H 4.598677 5.573321 4.455501 5.990146 3.832059 47 H 2.674812 8.954246 7.716715 9.133719 8.188120 48 H 2.675853 8.049450 6.671594 8.327418 6.092038 36 37 38 39 40 36 H 0.000000 37 H 1.772625 0.000000 38 H 3.983563 4.817104 0.000000 39 H 3.152820 4.698309 2.420882 0.000000 40 H 4.950786 6.147346 6.058452 4.950883 0.000000 41 H 4.512707 6.280714 4.777282 2.500493 4.299653 42 H 6.419246 7.185538 4.510278 5.360603 4.681774 43 H 6.816803 5.594807 6.664713 8.344452 9.350733 44 H 7.262493 8.337619 3.667990 4.674809 7.141852 45 H 7.995871 6.721635 7.474014 9.320638 11.189859 46 H 5.536497 4.946789 4.357376 6.010408 9.486197 47 H 9.730893 8.522776 8.831677 10.760184 13.292221 48 H 7.852881 7.222244 6.429643 8.079479 11.915804 41 42 43 44 45 41 H 0.000000 42 H 6.243309 0.000000 43 H 10.483211 7.605048 0.000000 44 H 5.817642 4.166128 9.291215 0.000000 45 H 11.664590 9.226560 2.262412 10.101657 0.000000 46 H 8.480478 7.951366 4.791162 7.381129 4.296968 47 H 13.212757 11.108574 4.708494 11.259396 2.454087 48 H 10.524161 10.097556 6.343426 8.915930 4.959169 46 47 48 46 H 0.000000 47 H 4.957958 0.000000 48 H 2.481314 4.304903 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740899 0.0625464 0.0595557 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.6212783388 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000022 0.000052 0.000017 Rot= 1.000000 -0.000021 0.000001 0.000008 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42232512. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3497 3256. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1268. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3318 2888. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531374 A.U. after 7 cycles NFock= 7 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 0.000026511 -0.000000642 0.000041101 2 9 -0.000002293 -0.000002919 -0.000002333 3 9 -0.000008007 0.000000449 -0.000005706 4 8 -0.000043497 0.000023226 0.000002695 5 7 -0.000005889 -0.000013505 -0.000024893 6 7 -0.000011290 0.000008038 -0.000018457 7 7 0.000008686 0.000006348 0.000028134 8 7 -0.000015324 0.000038079 0.000028393 9 7 0.000017877 0.000023748 -0.000016388 10 6 0.000006660 0.000011136 -0.000020282 11 6 0.000001683 -0.000003474 0.000019676 12 6 -0.000005051 -0.000011756 0.000008354 13 6 0.000008904 -0.000003205 0.000056709 14 6 0.000001421 0.000018019 0.000017798 15 6 0.000000227 -0.000000706 -0.000053905 16 6 0.000024199 0.000012956 -0.000030720 17 6 -0.000007233 -0.000000904 -0.000008119 18 6 0.000032054 0.000012371 0.000010859 19 6 -0.000019808 -0.000003856 -0.000012429 20 6 0.000020826 0.000011002 -0.000011875 21 6 0.000005363 -0.000008464 0.000011692 22 6 -0.000024113 -0.000019381 -0.000017011 23 6 0.000000084 -0.000007395 0.000031736 24 6 -0.000025847 0.000001409 -0.000010946 25 6 0.000006703 -0.000030249 -0.000036023 26 6 -0.000020021 -0.000007774 0.000010464 27 6 0.000002470 -0.000019493 0.000030555 28 6 0.000040165 0.000013082 -0.000018423 29 6 0.000001681 0.000012402 -0.000025087 30 6 -0.000009264 0.000007255 0.000011498 31 6 -0.000014171 -0.000036357 0.000022782 32 1 -0.000008783 -0.000000925 -0.000007689 33 1 -0.000003354 0.000002672 0.000002779 34 1 0.000007069 -0.000004969 -0.000001172 35 1 0.000000754 -0.000003543 -0.000008062 36 1 -0.000000927 -0.000000776 -0.000002619 37 1 0.000003673 -0.000000416 -0.000001941 38 1 0.000019782 -0.000015480 0.000007565 39 1 -0.000007309 0.000001242 -0.000005521 40 1 0.000003162 0.000000614 -0.000000135 41 1 0.000001324 0.000002582 0.000002410 42 1 0.000003953 -0.000012935 -0.000003298 43 1 -0.000008321 -0.000008104 0.000000282 44 1 -0.000000586 0.000002588 0.000005987 45 1 0.000004706 0.000006195 -0.000010082 46 1 -0.000002497 0.000003000 -0.000002534 47 1 -0.000006573 -0.000000628 -0.000005081 48 1 0.000000221 -0.000000554 0.000009261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056709 RMS 0.000016216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034052 RMS 0.000008734 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= -1.67D-07 DEPred=-2.00D-07 R= 8.34D-01 Trust test= 8.34D-01 RLast= 3.38D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00179 0.00347 0.00413 0.00702 0.00725 Eigenvalues --- 0.00969 0.01086 0.01267 0.01487 0.01601 Eigenvalues --- 0.01686 0.01761 0.01785 0.01943 0.02001 Eigenvalues --- 0.02058 0.02070 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 0.02386 0.02493 0.02507 0.02661 Eigenvalues --- 0.02864 0.03506 0.03875 0.04832 0.04923 Eigenvalues --- 0.05336 0.05606 0.05685 0.05767 0.05844 Eigenvalues --- 0.06742 0.07642 0.08035 0.09345 0.12820 Eigenvalues --- 0.14596 0.15889 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.16004 Eigenvalues --- 0.16008 0.16031 0.16078 0.16355 0.16894 Eigenvalues --- 0.17643 0.18653 0.19345 0.21976 0.22289 Eigenvalues --- 0.22625 0.23058 0.23199 0.23587 0.24022 Eigenvalues --- 0.24275 0.24691 0.24844 0.24948 0.24995 Eigenvalues --- 0.25002 0.25159 0.25475 0.25663 0.26017 Eigenvalues --- 0.26640 0.27505 0.28631 0.29240 0.30352 Eigenvalues --- 0.31507 0.32595 0.33247 0.33910 0.34424 Eigenvalues --- 0.34450 0.34485 0.34576 0.34773 0.35025 Eigenvalues --- 0.35331 0.35398 0.35409 0.35474 0.35488 Eigenvalues --- 0.35527 0.35610 0.35822 0.35848 0.35999 Eigenvalues --- 0.36130 0.41050 0.41319 0.41572 0.42297 Eigenvalues --- 0.42789 0.42974 0.44684 0.45304 0.46187 Eigenvalues --- 0.46526 0.46647 0.47395 0.47490 0.47519 Eigenvalues --- 0.48032 0.48262 0.48936 0.49641 0.52049 Eigenvalues --- 0.52962 0.53696 0.55308 0.56536 0.60446 Eigenvalues --- 0.62654 0.65155 1.25920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-1.89600917D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36633 -0.02464 -0.20260 -0.31733 0.10690 RFO-DIIS coefs: 0.03300 0.02625 -0.00160 0.00383 0.00987 Iteration 1 RMS(Cart)= 0.00101536 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30852 0.00003 0.00008 0.00005 0.00013 3.30865 R2 3.23690 -0.00003 -0.00003 -0.00005 -0.00008 3.23682 R3 2.55666 -0.00000 0.00001 -0.00001 -0.00000 2.55665 R4 2.53277 0.00001 -0.00003 0.00003 -0.00001 2.53276 R5 2.65516 -0.00002 -0.00006 0.00002 -0.00004 2.65512 R6 1.84673 -0.00002 0.00001 -0.00003 -0.00001 1.84671 R7 2.55344 -0.00002 -0.00009 0.00003 -0.00005 2.55339 R8 2.73891 -0.00001 -0.00000 0.00001 0.00001 2.73891 R9 2.53713 -0.00000 0.00007 -0.00005 0.00001 2.53714 R10 2.45341 0.00000 0.00001 0.00000 0.00001 2.45342 R11 2.60244 0.00002 0.00003 0.00002 0.00005 2.60249 R12 2.50172 -0.00001 0.00001 -0.00001 -0.00001 2.50171 R13 2.50127 0.00002 -0.00004 0.00008 0.00004 2.50131 R14 2.55728 0.00003 0.00002 0.00003 0.00005 2.55733 R15 2.19806 0.00003 0.00002 0.00001 0.00003 2.19809 R16 2.95225 -0.00000 0.00003 -0.00001 0.00001 2.95226 R17 2.92386 -0.00002 0.00005 -0.00007 -0.00003 2.92384 R18 2.90092 -0.00002 0.00010 -0.00014 -0.00004 2.90089 R19 2.89349 -0.00002 0.00001 -0.00006 -0.00005 2.89344 R20 2.84526 -0.00001 -0.00001 -0.00001 -0.00002 2.84524 R21 2.06808 0.00000 -0.00006 0.00004 -0.00001 2.06807 R22 2.06555 -0.00000 0.00000 -0.00001 -0.00000 2.06555 R23 2.05965 -0.00000 -0.00003 0.00002 -0.00002 2.05963 R24 2.63760 -0.00003 0.00003 -0.00008 -0.00005 2.63755 R25 2.63995 0.00001 0.00005 -0.00001 0.00004 2.63999 R26 2.06148 0.00000 0.00002 -0.00001 0.00001 2.06150 R27 2.06547 0.00000 -0.00003 0.00002 -0.00001 2.06546 R28 2.06574 0.00000 -0.00002 0.00002 -0.00000 2.06574 R29 2.61767 0.00001 -0.00003 0.00004 0.00001 2.61768 R30 2.62987 -0.00001 -0.00002 -0.00001 -0.00003 2.62983 R31 2.04872 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77843 -0.00001 0.00002 -0.00004 -0.00002 2.77841 R34 2.62156 -0.00002 0.00003 -0.00004 -0.00001 2.62155 R35 2.04736 -0.00000 0.00001 -0.00001 -0.00000 2.04735 R36 2.61976 0.00001 0.00002 0.00002 0.00004 2.61980 R37 2.04872 -0.00000 0.00002 -0.00002 0.00000 2.04873 R38 2.04311 -0.00000 -0.00003 0.00001 -0.00002 2.04309 R39 2.04209 -0.00000 0.00001 -0.00001 -0.00001 2.04208 R40 2.65189 0.00001 0.00004 -0.00001 0.00003 2.65192 R41 2.65118 -0.00002 0.00008 -0.00009 -0.00001 2.65117 R42 2.04357 0.00000 -0.00002 0.00002 -0.00000 2.04356 R43 2.61729 0.00003 -0.00001 0.00005 0.00004 2.61733 R44 2.05041 -0.00001 -0.00003 -0.00001 -0.00004 2.05037 R45 2.61902 0.00001 -0.00004 0.00004 0.00000 2.61903 R46 2.04882 0.00000 -0.00003 0.00002 -0.00000 2.04881 R47 2.65133 -0.00002 0.00005 -0.00007 -0.00001 2.65132 R48 2.04996 -0.00001 -0.00000 -0.00002 -0.00002 2.04994 R49 2.64919 0.00000 0.00004 -0.00002 0.00002 2.64921 R50 2.05018 -0.00001 0.00001 -0.00003 -0.00002 2.05016 R51 2.70041 -0.00000 -0.00007 0.00003 -0.00004 2.70037 A1 1.56249 -0.00000 -0.00004 -0.00000 -0.00004 1.56245 A2 1.87085 0.00001 -0.00019 0.00020 0.00002 1.87087 A3 2.09748 -0.00001 0.00003 0.00003 0.00006 2.09754 A4 1.90986 0.00001 0.00004 -0.00006 -0.00003 1.90983 A5 2.27539 0.00001 -0.00005 0.00003 -0.00002 2.27537 A6 1.95768 -0.00001 -0.00003 -0.00000 -0.00004 1.95764 A7 1.79302 0.00001 -0.00014 0.00017 0.00003 1.79304 A8 1.79130 -0.00002 -0.00020 0.00012 -0.00007 1.79123 A9 1.87330 0.00001 -0.00013 0.00017 0.00003 1.87333 A10 1.90485 0.00000 0.00002 0.00010 0.00011 1.90496 A11 1.93209 -0.00001 0.00005 -0.00007 -0.00003 1.93206 A12 1.91918 -0.00001 -0.00008 -0.00001 -0.00008 1.91909 A13 1.90757 0.00000 0.00006 -0.00007 -0.00001 1.90756 A14 1.92616 0.00000 0.00008 -0.00011 -0.00002 1.92614 A15 1.94134 0.00001 0.00002 0.00001 0.00003 1.94138 A16 1.97144 0.00000 -0.00006 0.00006 -0.00001 1.97143 A17 1.85486 -0.00000 -0.00006 0.00001 -0.00004 1.85481 A18 1.91949 -0.00001 -0.00003 -0.00005 -0.00008 1.91941 A19 1.90081 -0.00000 0.00008 -0.00009 -0.00001 1.90080 A20 1.87234 0.00001 0.00006 0.00005 0.00011 1.87245 A21 1.94737 -0.00003 0.00002 -0.00007 -0.00006 1.94731 A22 1.89269 0.00000 0.00005 -0.00002 0.00003 1.89272 A23 1.87717 0.00002 -0.00008 0.00009 0.00001 1.87719 A24 1.89453 0.00001 0.00004 0.00001 0.00005 1.89458 A25 1.94481 0.00001 -0.00001 -0.00001 -0.00002 1.94480 A26 1.90634 -0.00001 -0.00002 -0.00000 -0.00002 1.90632 A27 2.14887 0.00002 0.00007 0.00001 0.00008 2.14895 A28 2.10535 -0.00002 -0.00003 -0.00002 -0.00005 2.10531 A29 2.02895 -0.00001 -0.00004 0.00001 -0.00004 2.02891 A30 1.92410 0.00001 0.00008 0.00001 0.00009 1.92419 A31 1.93102 0.00000 -0.00003 0.00002 -0.00001 1.93102 A32 1.92023 -0.00000 -0.00005 -0.00000 -0.00005 1.92018 A33 1.89990 -0.00000 -0.00000 -0.00000 -0.00001 1.89990 A34 1.89666 -0.00000 0.00000 -0.00003 -0.00002 1.89664 A35 1.89119 0.00000 -0.00001 0.00000 -0.00001 1.89119 A36 1.98156 0.00000 0.00002 -0.00001 0.00002 1.98158 A37 2.10907 -0.00001 -0.00000 -0.00005 -0.00005 2.10902 A38 2.19219 0.00001 -0.00002 0.00005 0.00003 2.19222 A39 2.08301 -0.00000 0.00004 -0.00005 -0.00001 2.08301 A40 2.04166 -0.00001 -0.00007 0.00004 -0.00003 2.04163 A41 2.15851 0.00001 0.00003 0.00001 0.00004 2.15855 A42 2.13441 0.00000 0.00003 -0.00001 0.00002 2.13442 A43 2.05504 0.00001 0.00001 0.00004 0.00005 2.05509 A44 2.09371 -0.00001 -0.00003 -0.00003 -0.00007 2.09364 A45 2.00005 -0.00000 -0.00000 -0.00001 -0.00001 2.00004 A46 2.07640 -0.00001 0.00005 -0.00005 -0.00000 2.07639 A47 2.20673 0.00001 -0.00005 0.00006 0.00001 2.20675 A48 2.04896 -0.00000 0.00000 -0.00001 -0.00000 2.04896 A49 2.11086 -0.00000 0.00002 -0.00002 0.00001 2.11086 A50 2.12336 0.00000 -0.00003 0.00002 -0.00000 2.12336 A51 2.06705 0.00000 -0.00000 0.00001 0.00001 2.06706 A52 2.12153 -0.00000 0.00001 -0.00002 -0.00000 2.12153 A53 2.09460 0.00000 -0.00001 0.00001 -0.00000 2.09460 A54 1.92776 0.00000 0.00009 -0.00004 0.00005 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3.14086 0.00000 0.00010 -0.00005 0.00005 3.14091 D98 -0.00245 0.00000 0.00002 -0.00001 0.00001 -0.00244 D99 -0.00186 -0.00000 0.00004 -0.00004 0.00000 -0.00186 D100 3.13802 -0.00000 -0.00004 0.00000 -0.00004 3.13798 D101 -3.13619 -0.00000 -0.00010 -0.00004 -0.00014 -3.13633 D102 0.01316 -0.00000 -0.00019 -0.00008 -0.00027 0.01290 D103 0.00478 -0.00000 -0.00006 -0.00001 -0.00006 0.00472 D104 -3.12905 -0.00000 -0.00015 -0.00004 -0.00019 -3.12924 D105 3.13715 0.00000 0.00009 0.00003 0.00012 3.13727 D106 -0.00245 0.00000 0.00008 0.00005 0.00013 -0.00232 D107 -0.00383 0.00000 0.00005 -0.00000 0.00004 -0.00379 D108 3.13975 0.00000 0.00004 0.00001 0.00005 3.13980 D109 -0.00246 -0.00000 0.00003 -0.00001 0.00002 -0.00244 D110 -3.14036 0.00000 -0.00001 0.00001 -0.00001 -3.14037 D111 3.13150 0.00000 0.00012 0.00002 0.00014 3.13164 D112 -0.00641 0.00000 0.00008 0.00004 0.00012 -0.00629 D113 0.00058 0.00000 -0.00001 0.00003 0.00002 0.00060 D114 -3.13973 -0.00000 -0.00002 -0.00001 -0.00003 -3.13975 D115 3.14015 0.00000 -0.00000 0.00002 0.00001 3.14016 D116 -0.00016 -0.00000 -0.00001 -0.00003 -0.00003 -0.00019 D117 -0.00089 0.00000 0.00000 0.00004 0.00005 -0.00084 D118 -3.14103 0.00000 -0.00001 0.00007 0.00006 -3.14097 D119 3.13703 0.00000 0.00004 0.00002 0.00007 3.13710 D120 -0.00311 0.00000 0.00003 0.00005 0.00008 -0.00303 D121 0.00182 -0.00000 -0.00001 -0.00005 -0.00006 0.00176 D122 -3.14123 -0.00000 0.00001 -0.00008 -0.00008 -3.14130 D123 -3.14106 -0.00000 -0.00001 -0.00001 -0.00002 -3.14107 D124 -0.00092 -0.00000 0.00001 -0.00004 -0.00003 -0.00095 Item Value Threshold Converged? Maximum Force 0.000034 0.000002 NO RMS Force 0.000009 0.000001 NO Maximum Displacement 0.006417 0.000006 NO RMS Displacement 0.001015 0.000004 NO Predicted change in Energy=-8.990012D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747655 -1.716805 2.573707 2 9 0 -3.569093 -1.108952 1.745875 3 9 0 -7.011829 -1.113090 -1.422774 4 8 0 -0.870447 0.268226 -1.267978 5 7 0 -2.117338 2.042535 0.708504 6 7 0 1.546526 -1.023782 0.239597 7 7 0 -1.810095 2.735493 -0.410038 8 7 0 -3.471267 3.764028 0.715506 9 7 0 8.641884 0.969074 -1.664035 10 6 0 -1.557623 -0.217090 -0.142649 11 6 0 -0.888758 -1.569151 0.263842 12 6 0 -1.426697 0.804874 1.011632 13 6 0 -3.036386 -0.462112 -0.473865 14 6 0 -0.805174 -2.526820 -0.927911 15 6 0 0.475182 -1.389006 0.875525 16 6 0 -3.968674 -0.892228 0.471604 17 6 0 -3.517228 -0.265699 -1.770739 18 6 0 2.648425 -0.973401 1.064161 19 6 0 -5.305030 -1.117851 0.185127 20 6 0 -4.849974 -0.479011 -2.109816 21 6 0 -3.109297 2.667581 1.362649 22 6 0 2.400887 -1.317415 2.370806 23 6 0 -5.723433 -0.901918 -1.119792 24 6 0 3.943056 -0.566310 0.498557 25 6 0 -2.652218 3.755823 -0.361741 26 6 0 5.125341 -0.605891 1.253530 27 6 0 4.006557 -0.124341 -0.831430 28 6 0 6.333794 -0.212012 0.703244 29 6 0 5.210285 0.271209 -1.393017 30 6 0 6.383793 0.230739 -0.627142 31 6 0 7.628554 0.637335 -1.199176 32 1 0 -1.532802 -2.011764 1.029973 33 1 0 -0.366983 1.027652 1.160332 34 1 0 -1.844769 0.413763 1.939076 35 1 0 -0.147770 -2.117153 -1.696058 36 1 0 -1.795334 -2.690393 -1.360886 37 1 0 -0.406882 -3.492235 -0.604962 38 1 0 -1.059749 1.224836 -1.331680 39 1 0 -2.811001 0.056637 -2.527500 40 1 0 -5.991421 -1.449886 0.954804 41 1 0 -5.210212 -0.323216 -3.120416 42 1 0 -3.523570 2.298748 2.290682 43 1 0 3.083824 -1.352838 3.207520 44 1 0 -2.666246 4.516336 -1.130417 45 1 0 5.108704 -0.954042 2.281031 46 1 0 3.093781 -0.095123 -1.415764 47 1 0 7.242114 -0.247575 1.295223 48 1 0 5.248538 0.613040 -2.421944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437241 0.000000 3 F 8.749053 4.678972 0.000000 4 O 4.617050 4.273479 6.296710 0.000000 5 N 5.081319 3.621547 6.201318 2.934176 0.000000 6 N 2.562527 5.333450 8.718767 3.127911 4.800632 7 N 5.938669 4.745714 6.549447 2.776041 1.351194 8 N 7.161825 4.981683 6.394849 4.787390 2.190140 9 N 9.353676 12.847321 15.793427 9.546334 11.069874 10 C 3.865494 2.899647 5.673614 1.405029 2.478637 11 C 2.834630 3.097161 6.367469 2.392229 3.840755 12 C 3.677874 2.965081 6.387379 2.407079 1.449370 13 C 5.018060 2.372641 4.138640 2.419773 2.918201 14 C 3.915193 4.098625 6.384832 2.816413 5.027785 15 C 1.750862 4.146336 7.836686 3.025185 4.304013 16 C 5.229008 1.352923 3.591412 3.737888 3.477988 17 C 6.258526 3.616675 3.612670 2.746506 3.665280 18 C 2.538564 6.256248 9.976215 4.400338 5.651093 19 C 6.534451 2.334414 2.344895 4.868084 4.519219 20 C 7.402768 4.111427 2.355356 4.135660 4.665663 21 C 5.963689 3.823673 6.105883 4.205895 1.342599 22 C 1.712851 6.006219 10.150479 5.143601 5.870849 23 C 7.495396 3.591112 1.340281 4.994264 5.001639 24 C 3.980009 7.634307 11.135528 5.194892 6.601403 25 C 7.079947 5.380403 6.621050 4.019864 2.089707 26 C 4.705436 8.722881 12.439081 6.562892 7.730951 27 C 4.975072 8.062409 11.078454 4.912215 6.675989 28 C 6.080130 9.997938 13.543911 7.484479 8.746693 29 C 6.293026 9.425231 12.300294 6.082019 7.826113 30 C 6.767896 10.319202 13.486349 7.282588 8.794077 31 C 8.192887 11.709405 14.746349 8.507291 10.029768 32 H 2.769585 2.339672 6.069870 3.304186 4.108815 33 H 3.282087 3.893770 7.443735 2.593626 2.073132 34 H 3.415075 2.308524 6.350734 3.354948 2.059490 35 H 4.380977 4.956695 6.942487 2.528942 5.192698 36 H 4.784944 3.911412 5.450095 3.101205 5.175583 37 H 3.819561 4.605003 7.067847 3.846498 5.940078 38 H 5.212678 4.605944 6.395424 0.977239 2.439155 39 H 6.467723 4.493889 4.498404 2.323126 3.859621 40 H 6.935939 2.570934 2.609127 5.840980 5.221703 41 H 8.358308 5.195329 2.598406 4.755511 5.461069 42 H 5.869253 3.451276 6.131749 4.881202 2.132234 43 H 2.447831 6.815951 11.109424 6.188230 6.695201 44 H 8.014195 6.382168 7.117584 4.614137 3.130915 45 H 4.436915 8.695663 12.674809 7.059721 7.979223 46 H 4.904084 7.444307 10.156755 3.983588 6.019789 47 H 6.780203 10.854827 14.536558 8.523479 9.653403 48 H 7.116365 9.903868 12.421532 6.236387 8.130147 6 7 8 9 10 6 N 0.000000 7 N 5.081445 0.000000 8 N 6.951824 2.254823 0.000000 9 N 7.611793 10.674110 12.657109 0.000000 10 C 3.229954 2.975397 4.499751 10.380344 0.000000 11 C 2.495721 4.453418 5.942739 10.049499 1.562269 12 C 3.574924 2.428051 3.608953 10.419333 1.547229 13 C 4.672000 3.425280 4.411800 11.825684 1.535084 14 C 3.025342 5.382378 7.027349 10.100003 2.552972 15 C 1.298295 4.887398 6.492598 8.871580 2.557804 16 C 5.521645 4.312438 4.689096 12.924844 2.578039 17 C 5.500704 3.711195 4.735211 12.222114 2.548155 18 C 1.377180 5.983942 7.746962 6.865699 4.440635 19 C 6.852418 5.236130 5.241825 14.222906 3.868057 20 C 6.836061 4.739530 5.280781 13.576668 3.844207 21 C 6.046825 2.198854 1.323636 12.253000 3.604849 22 C 2.314779 6.472366 7.939979 7.775475 4.816427 23 C 7.396965 5.389687 5.496510 14.496867 4.333333 24 C 2.453507 6.695237 8.589009 5.395665 5.548925 25 C 6.390280 1.323849 1.353281 11.705498 4.126763 26 C 3.743075 7.876076 9.658536 4.833092 6.838310 27 C 2.829814 6.495357 8.569146 4.834775 5.607416 28 C 4.877691 8.732131 10.580560 3.510876 7.936625 29 C 4.214922 7.504977 9.592445 3.512312 6.899742 30 C 5.071905 8.570924 10.555048 2.592153 7.968775 31 C 6.466873 9.701191 11.689664 1.163177 9.286127 32 H 3.329124 4.968599 6.100517 10.939256 2.143948 33 H 2.952567 2.732280 4.161994 9.441408 2.159807 34 H 4.056556 3.303025 3.920063 11.102282 2.194084 35 H 2.795150 5.288227 7.172835 9.315785 2.830372 36 H 4.062901 5.508591 6.984247 11.064317 2.767280 37 H 3.259194 6.386830 7.986704 10.144215 3.502073 38 H 3.783895 1.922116 4.056339 9.710693 1.934121 39 H 5.273725 3.558332 4.969687 11.521575 2.708025 40 H 7.583781 6.071547 5.795976 15.061319 4.731042 41 H 7.578522 5.316262 5.868883 13.988268 4.713785 42 H 6.399377 3.228100 2.151966 12.861030 4.014409 43 H 3.358590 7.331550 8.681110 7.746958 5.835802 44 H 7.093469 2.103175 2.149758 11.863458 4.960852 45 H 4.106267 8.290012 9.915995 5.634296 7.131426 46 H 2.448801 5.750815 7.907921 5.654697 4.824030 47 H 5.844362 9.682412 11.454499 3.492391 8.916489 48 H 4.844366 7.640476 9.788121 3.495137 7.225519 11 12 13 14 15 11 C 0.000000 12 C 2.546481 0.000000 13 C 2.526273 2.530426 0.000000 14 C 1.531141 3.904908 3.073676 0.000000 15 C 1.505636 2.906679 3.874416 2.487230 0.000000 16 C 3.160265 3.103778 1.395734 3.825998 4.489744 17 C 3.570345 3.641159 1.397021 3.630187 4.919743 18 C 3.675199 4.446532 5.911347 4.278879 2.220652 19 C 4.439969 4.406977 2.451735 4.844868 5.827609 20 C 4.744880 4.807351 2.442482 4.685170 6.172328 21 C 4.907959 2.534567 3.629473 6.126781 5.435226 22 C 3.914643 4.582779 6.195776 4.756367 2.439125 23 C 5.072842 5.090977 2.798370 5.183280 6.530037 24 C 4.940364 5.565756 7.047629 5.331425 3.584003 25 C 5.644155 3.477952 4.236877 6.572953 6.146603 26 C 6.170635 6.706562 8.343762 6.604518 4.730764 27 C 5.220268 5.812105 7.060098 5.379031 4.121126 28 C 7.362075 7.832904 9.447138 7.680095 5.978154 29 C 6.582585 7.079313 8.330078 6.650642 5.506705 30 C 7.544763 8.001186 9.446868 7.705573 6.308190 31 C 8.919283 9.322732 10.745968 9.011839 7.718884 32 H 1.094375 2.818696 2.631296 2.151287 2.108005 33 H 2.796306 1.093040 3.466368 4.145726 2.574995 34 H 2.766281 1.089910 2.830087 4.236437 3.124627 35 H 2.165774 4.183956 3.546410 1.090897 2.744322 36 H 2.172281 4.240475 2.700418 1.092995 3.442438 37 H 2.164550 4.703036 4.014116 1.093142 2.719090 38 H 3.222001 2.408761 2.736555 3.781898 3.749658 39 H 3.758962 3.873191 2.130098 3.640916 4.946662 40 H 5.150614 5.091550 3.427685 5.621527 6.467376 41 H 5.628545 5.715015 3.427688 5.391410 7.030445 42 H 5.100093 2.874804 3.937310 6.405866 5.620696 43 H 4.949084 5.460993 7.197428 5.796925 3.499217 44 H 6.491269 4.460920 5.035177 7.287705 6.983226 45 H 6.357433 6.885974 8.612430 6.909768 4.861498 46 H 4.566667 5.209316 6.212955 4.620931 3.712304 47 H 8.301891 8.737068 10.431839 8.654255 6.875346 48 H 7.045694 7.508996 8.578516 6.981281 6.137297 16 17 18 19 20 16 C 0.000000 17 C 2.371591 0.000000 18 C 6.644074 6.822960 0.000000 19 C 1.385215 2.783489 8.003187 0.000000 20 C 2.758834 1.391649 8.157483 2.425274 0.000000 21 C 3.768917 4.311457 6.818886 4.531810 4.998901 22 C 6.660260 7.299492 1.373659 8.012376 8.564688 23 C 2.368926 2.386598 8.652328 1.387264 1.386337 24 C 7.918486 7.803583 1.470272 9.269818 9.172164 25 C 4.902234 4.348121 7.245383 5.575767 5.081310 26 C 9.132059 9.162747 2.511182 10.497438 10.527825 27 C 8.117380 7.583510 2.481671 9.419453 8.955344 28 C 10.327497 10.157072 3.780465 11.685512 11.535218 29 C 9.438416 8.752168 3.761636 10.723426 10.113627 30 C 10.471002 9.979203 4.273574 11.794365 11.353395 31 C 11.816378 11.196902 5.702531 13.125341 12.561415 32 H 2.738359 3.851062 4.308367 3.967687 4.817804 33 H 4.139138 4.493104 3.620242 5.471610 5.749879 34 H 2.893106 4.125714 4.783147 4.170801 5.120725 35 H 4.560538 3.845349 4.092149 5.579855 4.996541 36 H 3.363752 3.002006 5.345643 4.144998 3.844728 37 H 4.539316 4.630747 4.297138 5.500344 5.575407 38 H 4.024381 2.907520 4.931820 5.080482 4.227812 39 H 3.351892 1.084133 6.615613 3.867551 2.149137 40 H 2.153130 3.866848 8.653666 1.083413 3.411363 41 H 3.842889 2.165902 8.927015 3.401037 1.084139 42 H 3.699931 4.803287 7.092590 4.390912 5.370258 43 H 7.578597 8.338994 2.219805 8.919806 9.590765 44 H 5.789246 4.899188 7.949787 6.359081 5.539078 45 H 9.256168 9.554965 2.744835 10.623817 10.894056 46 H 7.353626 6.622730 2.668285 8.610973 7.983253 47 H 11.259472 11.187667 4.656414 12.626184 12.564491 48 H 9.777293 8.833737 4.629289 11.007752 10.162182 21 22 23 24 25 21 C 0.000000 22 C 6.874496 0.000000 23 C 5.073218 8.852202 0.000000 24 C 7.806432 2.539243 9.806768 0.000000 25 C 2.089668 7.664099 5.630414 7.932124 0.000000 26 C 8.862098 3.029392 11.109284 1.403335 9.062233 27 C 7.952621 3.775700 9.765270 1.402938 7.721111 28 C 9.894384 4.412531 12.213769 2.425500 9.880603 29 C 9.085799 4.958105 10.999868 2.425977 8.661699 30 C 10.000811 5.219963 12.170068 2.803513 9.702894 31 C 11.224362 6.625279 13.440654 4.232489 10.775925 32 H 4.948968 4.213534 4.838867 5.688300 6.037799 33 H 3.201653 3.824355 6.133006 4.642747 3.870648 34 H 2.647828 4.605319 5.111920 6.044382 4.137039 35 H 6.404687 4.865657 5.735582 4.894518 6.522615 36 H 6.152400 5.780904 4.322816 6.395183 6.579228 37 H 7.008414 4.633423 5.936371 5.357308 7.591774 38 H 3.679887 5.669871 5.130101 5.620145 3.143666 39 H 4.694600 7.283213 3.373831 7.427137 4.289487 40 H 5.042470 8.511959 2.162414 9.984122 6.323209 41 H 5.784166 9.437732 2.144946 9.845729 5.549070 42 H 1.081159 6.941343 5.168655 8.195777 3.149232 43 H 7.610655 1.080624 9.823275 2.948794 8.469960 44 H 3.135215 8.483340 6.221253 8.495277 1.081407 45 H 9.027465 2.733564 11.353568 2.164783 9.455104 46 H 7.336913 4.038837 8.858995 2.146604 6.996946 47 H 10.754273 5.073353 13.204767 3.408820 10.801413 48 H 9.402005 5.899680 11.152348 3.409469 8.748913 26 27 28 29 30 26 C 0.000000 27 C 2.414669 0.000000 28 C 1.385033 2.789075 0.000000 29 C 2.789396 1.385930 2.426949 0.000000 30 C 2.412588 2.412275 1.403016 1.401900 0.000000 31 C 3.718529 3.719443 2.452957 2.453497 1.428976 32 H 6.808621 6.140984 8.076459 7.520112 8.393291 33 H 5.730862 4.941868 6.829796 6.180431 7.028735 34 H 7.077577 6.496404 8.295045 7.803650 8.621381 35 H 6.228136 4.687997 7.169162 5.874085 7.022571 36 H 7.686095 6.366073 8.745611 7.605972 8.716049 37 H 6.510796 5.556298 7.609729 6.807137 7.744308 38 H 6.949115 5.266686 7.801918 6.342436 7.542607 39 H 8.815932 7.027695 9.702430 8.103957 9.390735 40 H 11.152756 10.242425 12.389776 11.573792 12.588606 41 H 11.226529 9.498834 12.161283 10.579415 11.871994 42 H 9.182389 8.504219 10.295217 9.693337 10.533100 43 H 2.922978 4.321315 4.258544 5.322059 5.301146 44 H 9.624409 8.133362 10.330552 8.951526 10.026108 45 H 1.085009 3.404489 2.130931 3.874298 3.389252 46 H 3.393118 1.084186 3.873182 2.148093 3.398866 47 H 2.147291 3.873844 1.084781 3.409413 2.158931 48 H 3.874285 2.148484 3.409587 1.084897 2.157840 31 32 33 34 35 31 C 0.000000 32 H 9.793737 0.000000 33 H 8.345553 3.257941 0.000000 34 H 9.982108 2.609018 1.779649 0.000000 35 H 8.264703 3.059520 4.254036 4.743368 0.000000 36 H 9.995478 2.499133 4.713872 4.530781 1.776347 37 H 9.053987 2.476389 4.852550 4.878162 1.774395 38 H 8.709152 4.034447 2.594018 3.460049 3.483298 39 H 10.539733 4.309024 4.529481 4.583824 3.536871 40 H 13.946321 4.494512 6.149369 4.651527 6.451401 41 H 13.017210 5.796574 6.603523 6.121095 5.556557 42 H 11.802935 4.912541 3.585723 2.548562 6.840344 43 H 6.635838 5.146759 4.665381 5.387101 5.922200 44 H 11.001559 6.969080 4.764983 5.189193 7.117995 45 H 4.581918 6.840579 5.930112 7.094971 6.693324 46 H 4.598649 5.573188 4.458003 5.991928 3.830774 47 H 2.674776 8.954434 7.716396 9.133639 8.188619 48 H 2.675860 8.049342 6.673731 8.329058 6.091060 36 37 38 39 40 36 H 0.000000 37 H 1.772616 0.000000 38 H 3.983837 4.817168 0.000000 39 H 3.152577 4.697918 2.421065 0.000000 40 H 4.950599 6.147450 6.058345 4.950872 0.000000 41 H 4.512302 6.280300 4.777278 2.500411 4.299662 42 H 6.419679 7.185679 4.510566 5.361874 4.682639 43 H 6.816565 5.594378 6.664678 8.344222 9.351161 44 H 7.262820 8.337748 3.668149 4.675651 7.141481 45 H 7.996512 6.722579 7.473219 9.320148 11.190063 46 H 5.535511 4.944939 4.359034 6.010444 9.486616 47 H 9.731276 8.523243 8.831169 10.759687 13.292400 48 H 7.852047 7.220698 6.430976 8.079412 11.916156 41 42 43 44 45 41 H 0.000000 42 H 6.244953 0.000000 43 H 10.483031 7.604757 0.000000 44 H 5.818344 4.166128 9.291298 0.000000 45 H 11.664202 9.224798 2.262203 10.100142 0.000000 46 H 8.480223 7.953471 4.791316 7.384097 4.296970 47 H 13.212268 11.107414 4.708489 11.258516 2.454049 48 H 10.523778 10.099521 6.343622 8.918945 4.959161 46 47 48 46 H 0.000000 47 H 4.957959 0.000000 48 H 2.481304 4.304919 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740570 0.0625416 0.0595573 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5913339032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000027 0.000024 -0.000048 Rot= 1.000000 -0.000027 -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= 42210003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1640 1445. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1107. Iteration 1 A^-1*A deviation from orthogonality is 4.34D-15 for 1452 729. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531380 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000010286 -0.000005096 0.000004583 2 9 -0.000000173 -0.000004987 0.000003834 3 9 -0.000009885 0.000001304 -0.000003405 4 8 -0.000026864 0.000020623 0.000006063 5 7 -0.000015503 0.000014673 0.000003800 6 7 -0.000016040 0.000005403 0.000013000 7 7 0.000003653 0.000002280 -0.000000619 8 7 -0.000011215 -0.000016707 -0.000001477 9 7 0.000000027 -0.000022470 -0.000000823 10 6 0.000003998 -0.000002848 -0.000003721 11 6 0.000005508 0.000013625 0.000000049 12 6 -0.000006191 -0.000004401 -0.000015337 13 6 0.000000249 -0.000003042 0.000019550 14 6 -0.000001543 0.000003876 0.000007402 15 6 0.000002439 -0.000002406 -0.000027682 16 6 0.000018100 0.000003653 -0.000016618 17 6 -0.000001931 0.000002493 -0.000003143 18 6 0.000023030 0.000001542 0.000005808 19 6 -0.000024177 -0.000000135 -0.000018175 20 6 0.000003877 0.000002229 -0.000003806 21 6 0.000012551 -0.000004566 0.000020604 22 6 -0.000008509 -0.000004598 -0.000008604 23 6 0.000012160 -0.000004311 0.000022593 24 6 -0.000006003 -0.000006600 -0.000006629 25 6 0.000025251 -0.000000453 -0.000008464 26 6 -0.000010192 0.000006378 -0.000007908 27 6 0.000001626 -0.000008198 0.000021025 28 6 0.000000191 0.000000450 -0.000016917 29 6 0.000006289 0.000001157 -0.000003802 30 6 0.000000377 -0.000022458 0.000008873 31 6 0.000002860 0.000050067 -0.000003769 32 1 -0.000004419 -0.000004679 0.000001312 33 1 -0.000000526 0.000005001 -0.000000770 34 1 0.000004902 -0.000004016 0.000001655 35 1 -0.000001436 0.000000190 -0.000000815 36 1 -0.000003610 -0.000002222 -0.000005585 37 1 0.000003297 -0.000003246 -0.000005147 38 1 0.000011483 -0.000010233 0.000009280 39 1 -0.000002523 0.000003715 0.000000755 40 1 0.000004256 0.000000087 0.000000691 41 1 0.000001072 0.000002608 0.000003141 42 1 -0.000001488 -0.000005335 0.000006225 43 1 -0.000001182 -0.000004414 -0.000001080 44 1 -0.000002531 0.000002839 0.000004104 45 1 0.000001715 0.000000800 0.000002971 46 1 -0.000003679 0.000002905 -0.000002933 47 1 -0.000001016 -0.000001434 -0.000002504 48 1 0.000001440 0.000000956 0.000002418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050067 RMS 0.000010040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040389 RMS 0.000006103 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= -6.50D-08 DEPred=-8.99D-08 R= 7.23D-01 Trust test= 7.23D-01 RLast= 4.21D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00132 0.00342 0.00415 0.00691 0.00707 Eigenvalues --- 0.00907 0.00995 0.01269 0.01485 0.01618 Eigenvalues --- 0.01699 0.01772 0.01849 0.01971 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 0.02234 0.02259 0.02262 0.02273 Eigenvalues --- 0.02335 0.02417 0.02496 0.02504 0.02841 Eigenvalues --- 0.02986 0.03866 0.04666 0.04905 0.05250 Eigenvalues --- 0.05346 0.05619 0.05698 0.05755 0.05853 Eigenvalues --- 0.06698 0.07962 0.08087 0.09345 0.12758 Eigenvalues --- 0.14577 0.15772 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16003 0.16007 Eigenvalues --- 0.16014 0.16076 0.16105 0.16290 0.16867 Eigenvalues --- 0.17714 0.18827 0.19284 0.21976 0.22284 Eigenvalues --- 0.22649 0.22827 0.23413 0.23509 0.24009 Eigenvalues --- 0.24311 0.24676 0.24779 0.24979 0.24987 Eigenvalues --- 0.25004 0.25195 0.25486 0.25749 0.26049 Eigenvalues --- 0.26772 0.27591 0.28599 0.29262 0.30100 Eigenvalues --- 0.31657 0.32726 0.33167 0.34162 0.34426 Eigenvalues --- 0.34464 0.34508 0.34607 0.34822 0.34988 Eigenvalues --- 0.35395 0.35400 0.35409 0.35478 0.35501 Eigenvalues --- 0.35536 0.35614 0.35776 0.35880 0.35982 Eigenvalues --- 0.36425 0.40976 0.41526 0.41616 0.42284 Eigenvalues --- 0.42750 0.43097 0.44638 0.45233 0.46244 Eigenvalues --- 0.46540 0.46650 0.47297 0.47497 0.47543 Eigenvalues --- 0.48008 0.48321 0.48741 0.49755 0.52175 Eigenvalues --- 0.52971 0.53426 0.55268 0.56627 0.61302 Eigenvalues --- 0.62755 0.65725 1.26255 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-1.26508126D-07. DIIS inversion failure, remove point 10. RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07752 0.39842 -0.30706 -0.23990 -0.08939 RFO-DIIS coefs: 0.14300 0.02701 0.00247 -0.01208 0.00000 Iteration 1 RMS(Cart)= 0.00046329 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30865 0.00001 0.00005 0.00003 0.00008 3.30873 R2 3.23682 -0.00001 -0.00009 0.00005 -0.00004 3.23678 R3 2.55665 0.00000 -0.00003 0.00004 0.00001 2.55666 R4 2.53276 0.00001 0.00004 -0.00004 -0.00000 2.53276 R5 2.65512 -0.00002 -0.00002 -0.00001 -0.00004 2.65508 R6 1.84671 -0.00001 0.00000 -0.00002 -0.00002 1.84670 R7 2.55339 0.00001 -0.00011 0.00009 -0.00002 2.55337 R8 2.73891 -0.00001 0.00004 -0.00005 -0.00001 2.73890 R9 2.53714 -0.00001 0.00003 -0.00003 0.00001 2.53715 R10 2.45342 -0.00001 0.00004 -0.00005 -0.00001 2.45341 R11 2.60249 0.00001 0.00002 0.00002 0.00003 2.60253 R12 2.50171 -0.00001 0.00002 -0.00003 -0.00001 2.50170 R13 2.50131 0.00000 0.00000 0.00001 0.00001 2.50132 R14 2.55733 0.00002 0.00002 0.00001 0.00003 2.55736 R15 2.19809 -0.00001 0.00003 -0.00002 0.00001 2.19810 R16 2.95226 0.00000 -0.00013 0.00015 0.00002 2.95228 R17 2.92384 -0.00001 0.00002 -0.00004 -0.00002 2.92382 R18 2.90089 -0.00000 -0.00000 -0.00000 -0.00001 2.90088 R19 2.89344 -0.00000 -0.00005 0.00004 -0.00002 2.89342 R20 2.84524 -0.00000 -0.00004 0.00003 -0.00001 2.84523 R21 2.06807 0.00001 -0.00002 0.00002 -0.00000 2.06807 R22 2.06555 0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05963 -0.00000 -0.00002 0.00001 -0.00001 2.05962 R24 2.63755 -0.00001 -0.00001 -0.00002 -0.00003 2.63752 R25 2.63999 0.00000 0.00003 0.00000 0.00003 2.64002 R26 2.06150 -0.00000 0.00003 -0.00002 0.00000 2.06150 R27 2.06546 0.00001 -0.00001 0.00001 -0.00000 2.06546 R28 2.06574 0.00000 -0.00000 0.00001 0.00000 2.06574 R29 2.61768 0.00001 0.00001 0.00000 0.00001 2.61769 R30 2.62983 -0.00000 -0.00001 -0.00001 -0.00002 2.62981 R31 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00002 -0.00002 -0.00001 2.59583 R33 2.77841 -0.00001 -0.00002 0.00001 -0.00001 2.77840 R34 2.62155 -0.00002 -0.00001 -0.00000 -0.00001 2.62153 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61980 0.00000 0.00002 0.00000 0.00002 2.61982 R37 2.04873 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 -0.00004 0.00003 -0.00000 2.04309 R39 2.04208 -0.00000 -0.00001 0.00001 -0.00000 2.04208 R40 2.65192 -0.00001 0.00004 -0.00003 0.00001 2.65193 R41 2.65117 -0.00001 -0.00001 0.00000 -0.00001 2.65116 R42 2.04356 0.00000 -0.00003 0.00003 -0.00000 2.04356 R43 2.61733 0.00001 0.00004 -0.00002 0.00002 2.61735 R44 2.05037 0.00000 -0.00004 0.00003 -0.00001 2.05036 R45 2.61903 0.00001 0.00001 -0.00000 0.00000 2.61903 R46 2.04881 0.00000 -0.00001 0.00001 0.00000 2.04882 R47 2.65132 -0.00001 -0.00001 -0.00001 -0.00001 2.65131 R48 2.04994 -0.00000 -0.00002 0.00001 -0.00001 2.04993 R49 2.64921 -0.00001 0.00002 -0.00002 0.00001 2.64921 R50 2.05016 -0.00000 -0.00002 0.00001 -0.00001 2.05015 R51 2.70037 0.00001 -0.00004 0.00003 -0.00001 2.70037 A1 1.56245 0.00000 -0.00006 0.00004 -0.00002 1.56244 A2 1.87087 -0.00000 -0.00013 0.00015 0.00002 1.87089 A3 2.09754 -0.00002 0.00002 -0.00003 -0.00001 2.09753 A4 1.90983 0.00002 -0.00001 0.00002 0.00001 1.90984 A5 2.27537 0.00001 -0.00001 0.00001 0.00000 2.27537 A6 1.95764 0.00001 -0.00010 0.00010 0.00000 1.95764 A7 1.79304 -0.00000 -0.00016 0.00016 0.00000 1.79304 A8 1.79123 0.00001 -0.00032 0.00031 -0.00002 1.79122 A9 1.87333 0.00001 -0.00015 0.00018 0.00003 1.87336 A10 1.90496 -0.00001 0.00012 -0.00010 0.00002 1.90498 A11 1.93206 -0.00000 0.00000 -0.00002 -0.00002 1.93204 A12 1.91909 0.00000 -0.00010 0.00007 -0.00003 1.91906 A13 1.90756 -0.00001 0.00005 -0.00005 0.00000 1.90756 A14 1.92614 0.00001 0.00007 -0.00007 0.00000 1.92614 A15 1.94138 0.00000 0.00001 0.00002 0.00002 1.94140 A16 1.97143 0.00000 -0.00008 0.00008 0.00001 1.97144 A17 1.85481 -0.00000 -0.00002 -0.00001 -0.00002 1.85479 A18 1.91941 -0.00000 -0.00007 0.00003 -0.00004 1.91937 A19 1.90080 -0.00000 0.00003 -0.00005 -0.00001 1.90079 A20 1.87245 0.00000 0.00013 -0.00009 0.00004 1.87250 A21 1.94731 -0.00002 0.00004 -0.00007 -0.00004 1.94727 A22 1.89272 -0.00000 0.00004 -0.00006 -0.00002 1.89270 A23 1.87719 0.00001 -0.00006 0.00009 0.00004 1.87722 A24 1.89458 0.00001 0.00005 -0.00002 0.00003 1.89461 A25 1.94480 0.00000 -0.00001 0.00001 -0.00000 1.94479 A26 1.90632 -0.00000 -0.00006 0.00006 -0.00000 1.90631 A27 2.14895 0.00001 0.00007 -0.00000 0.00006 2.14901 A28 2.10531 -0.00001 -0.00004 0.00000 -0.00004 2.10527 A29 2.02891 -0.00001 -0.00003 0.00000 -0.00003 2.02889 A30 1.92419 -0.00000 0.00014 -0.00011 0.00003 1.92422 A31 1.93102 0.00000 -0.00004 0.00005 0.00001 1.93103 A32 1.92018 0.00000 -0.00006 0.00004 -0.00001 1.92017 A33 1.89990 -0.00000 -0.00002 0.00001 -0.00000 1.89989 A34 1.89664 -0.00000 -0.00002 0.00001 -0.00002 1.89662 A35 1.89119 -0.00000 -0.00001 -0.00000 -0.00001 1.89118 A36 1.98158 -0.00001 0.00007 -0.00008 -0.00001 1.98157 A37 2.10902 -0.00000 -0.00007 0.00005 -0.00002 2.10900 A38 2.19222 0.00001 0.00000 0.00003 0.00003 2.19226 A39 2.08301 0.00000 0.00002 -0.00001 0.00000 2.08301 A40 2.04163 -0.00000 -0.00004 0.00001 -0.00003 2.04160 A41 2.15855 0.00000 0.00002 0.00000 0.00003 2.15858 A42 2.13442 0.00000 0.00002 -0.00001 0.00001 2.13444 A43 2.05509 0.00000 0.00007 -0.00005 0.00001 2.05510 A44 2.09364 -0.00000 -0.00009 0.00006 -0.00003 2.09361 A45 2.00004 -0.00001 0.00001 -0.00002 -0.00001 2.00002 A46 2.07639 -0.00000 0.00001 -0.00001 -0.00000 2.07639 A47 2.20675 0.00001 -0.00002 0.00004 0.00002 2.20677 A48 2.04896 -0.00000 -0.00001 0.00001 -0.00000 2.04896 A49 2.11086 -0.00000 -0.00000 -0.00000 -0.00001 2.11086 A50 2.12336 0.00000 0.00001 -0.00001 0.00001 2.12337 A51 2.06706 0.00000 -0.00001 0.00002 0.00001 2.06706 A52 2.12153 -0.00000 -0.00002 0.00001 -0.00000 2.12153 A53 2.09460 -0.00000 0.00003 -0.00003 -0.00001 2.09459 A54 1.92781 -0.00002 0.00019 -0.00019 -0.00000 1.92781 A55 2.14421 0.00001 -0.00012 0.00008 -0.00004 2.14417 A56 2.21114 0.00001 -0.00007 0.00012 0.00004 2.21119 A57 1.92304 0.00000 0.00007 -0.00003 0.00004 1.92308 A58 2.10670 -0.00000 -0.00010 0.00005 -0.00005 2.10666 A59 2.25343 0.00000 0.00003 -0.00002 0.00001 2.25344 A60 2.06922 0.00000 0.00001 0.00001 0.00002 2.06924 A61 2.08551 -0.00000 -0.00002 0.00001 -0.00000 2.08550 A62 2.12845 -0.00000 0.00001 -0.00002 -0.00002 2.12844 A63 2.12594 0.00001 0.00000 0.00002 0.00002 2.12597 A64 2.08492 -0.00000 0.00001 -0.00002 -0.00001 2.08491 A65 2.07232 -0.00001 -0.00001 -0.00000 -0.00001 2.07231 A66 2.00282 -0.00001 0.00030 -0.00029 0.00001 2.00283 A67 2.12274 0.00001 -0.00015 0.00015 0.00000 2.12274 A68 2.15761 0.00000 -0.00015 0.00014 -0.00001 2.15760 A69 2.10983 0.00000 0.00001 -0.00000 0.00000 2.10983 A70 2.10088 0.00000 0.00003 -0.00001 0.00002 2.10090 A71 2.07246 -0.00000 -0.00004 0.00001 -0.00002 2.07243 A72 2.10989 0.00001 0.00004 -0.00001 0.00002 2.10991 A73 2.07296 -0.00000 0.00002 -0.00003 -0.00001 2.07294 A74 2.10034 -0.00000 -0.00006 0.00005 -0.00001 2.10033 A75 2.09160 0.00000 -0.00004 0.00003 -0.00001 2.09159 A76 2.09953 -0.00000 -0.00001 0.00001 -0.00000 2.09953 A77 2.09205 -0.00000 0.00005 -0.00004 0.00001 2.09206 A78 2.09143 0.00000 -0.00005 0.00003 -0.00002 2.09141 A79 2.10001 0.00000 0.00000 0.00001 0.00001 2.10002 A80 2.09175 -0.00000 0.00005 -0.00004 0.00000 2.09176 A81 2.09129 -0.00001 0.00006 -0.00004 0.00001 2.09130 A82 2.09488 0.00001 -0.00003 0.00002 -0.00001 2.09487 A83 2.09701 0.00000 -0.00003 0.00003 -0.00000 2.09701 A84 3.14111 -0.00001 -0.00016 -0.00000 -0.00016 3.14095 A85 3.14058 0.00004 0.00017 0.00050 0.00068 3.14126 D1 0.00662 0.00000 0.00006 -0.00006 -0.00000 0.00662 D2 3.12111 0.00000 0.00012 -0.00014 -0.00002 3.12109 D3 -0.00437 -0.00000 -0.00010 0.00011 0.00001 -0.00436 D4 3.13251 0.00000 -0.00003 0.00011 0.00008 3.13258 D5 -2.79923 0.00001 0.00010 0.00018 0.00029 -2.79895 D6 -0.71998 0.00001 -0.00004 0.00031 0.00028 -0.71970 D7 1.40339 0.00001 0.00013 0.00014 0.00027 1.40367 D8 3.11222 -0.00000 0.00027 -0.00015 0.00012 3.11234 D9 -0.00044 -0.00000 0.00004 -0.00011 -0.00008 -0.00052 D10 -0.98502 -0.00000 -0.00002 -0.00001 -0.00003 -0.98505 D11 1.10075 -0.00000 0.00009 -0.00012 -0.00003 1.10072 D12 -3.12284 -0.00000 0.00001 -0.00004 -0.00003 -3.12287 D13 2.12077 -0.00000 0.00027 -0.00005 0.00022 2.12098 D14 -2.07665 -0.00000 0.00038 -0.00017 0.00022 -2.07643 D15 -0.01706 -0.00000 0.00030 -0.00008 0.00022 -0.01684 D16 -0.00468 0.00001 0.00005 0.00006 0.00011 -0.00457 D17 -3.13927 -0.00000 -0.00002 -0.00002 -0.00004 -3.13931 D18 -3.11345 0.00001 -0.00022 0.00010 -0.00011 -3.11356 D19 0.03514 -0.00000 -0.00028 0.00002 -0.00027 0.03488 D20 -0.00688 0.00000 0.00001 -0.00001 -0.00001 -0.00689 D21 -3.11985 -0.00000 -0.00006 0.00007 0.00001 -3.11984 D22 0.00346 -0.00000 -0.00009 0.00010 0.00001 0.00348 D23 -3.13388 -0.00000 0.00001 -0.00004 -0.00002 -3.13390 D24 0.00549 -0.00000 -0.00011 0.00013 0.00002 0.00551 D25 -3.14101 0.00000 0.00001 0.00003 0.00004 -3.14097 D26 0.00745 -0.00001 -0.00011 0.00002 -0.00009 0.00736 D27 -3.14148 0.00000 -0.00004 0.00011 0.00007 -3.14141 D28 -0.00820 0.00001 0.00014 -0.00010 0.00004 -0.00816 D29 3.13841 0.00000 0.00002 0.00000 0.00002 3.13843 D30 -0.91589 -0.00000 -0.00002 -0.00008 -0.00010 -0.91599 D31 1.25237 -0.00000 -0.00017 0.00004 -0.00013 1.25224 D32 -2.98231 -0.00000 -0.00006 -0.00003 -0.00008 -2.98239 D33 -2.98605 0.00000 -0.00002 -0.00010 -0.00012 -2.98617 D34 -0.81779 0.00000 -0.00016 0.00002 -0.00015 -0.81794 D35 1.23072 0.00001 -0.00005 -0.00005 -0.00010 1.23062 D36 1.18033 -0.00000 -0.00007 -0.00003 -0.00010 1.18023 D37 -2.93460 -0.00000 -0.00022 0.00009 -0.00013 -2.93473 D38 -0.88608 -0.00000 -0.00011 0.00002 -0.00009 -0.88617 D39 1.16101 -0.00001 0.00014 -0.00029 -0.00015 1.16086 D40 -0.92366 -0.00000 0.00004 -0.00016 -0.00012 -0.92378 D41 -3.02362 -0.00000 0.00009 -0.00022 -0.00013 -3.02375 D42 -3.07158 -0.00000 -0.00002 -0.00009 -0.00012 -3.07170 D43 1.12693 0.00000 -0.00013 0.00004 -0.00009 1.12684 D44 -0.97303 0.00000 -0.00008 -0.00002 -0.00010 -0.97313 D45 -0.96594 -0.00000 0.00002 -0.00015 -0.00013 -0.96607 D46 -3.05061 0.00000 -0.00008 -0.00002 -0.00010 -3.05072 D47 1.13261 0.00000 -0.00003 -0.00008 -0.00011 1.13250 D48 -3.09383 0.00000 0.00000 -0.00010 -0.00009 -3.09392 D49 0.05401 0.00000 0.00012 -0.00017 -0.00005 0.05396 D50 1.12957 -0.00000 0.00015 -0.00027 -0.00012 1.12945 D51 -2.00578 -0.00000 0.00027 -0.00035 -0.00008 -2.00586 D52 -0.98296 -0.00001 0.00020 -0.00029 -0.00009 -0.98305 D53 2.16487 -0.00001 0.00032 -0.00036 -0.00004 2.16483 D54 1.12694 0.00000 -0.00016 0.00005 -0.00011 1.12683 D55 -0.97561 0.00000 -0.00021 0.00008 -0.00013 -0.97575 D56 -3.06471 -0.00000 -0.00014 0.00002 -0.00012 -3.06483 D57 -1.07047 -0.00000 -0.00002 -0.00009 -0.00011 -1.07057 D58 3.11017 -0.00000 -0.00006 -0.00007 -0.00013 3.11004 D59 1.02107 -0.00000 0.00000 -0.00012 -0.00012 1.02096 D60 -3.11773 0.00000 -0.00016 0.00003 -0.00013 -3.11786 D61 1.06291 0.00000 -0.00020 0.00005 -0.00015 1.06275 D62 -1.02619 -0.00000 -0.00014 -0.00001 -0.00014 -1.02633 D63 1.93429 0.00000 -0.00000 0.00011 0.00011 1.93440 D64 -1.23787 0.00000 0.00007 0.00001 0.00009 -1.23778 D65 -2.16866 0.00000 -0.00010 0.00022 0.00012 -2.16854 D66 0.94237 0.00000 -0.00003 0.00012 0.00010 0.94246 D67 -0.10382 -0.00000 -0.00002 0.00013 0.00010 -0.10372 D68 3.00720 0.00000 0.00005 0.00003 0.00008 3.00729 D69 -0.00001 -0.00000 -0.00003 0.00006 0.00002 0.00001 D70 -3.14066 0.00000 0.00007 -0.00004 0.00004 -3.14062 D71 3.13560 -0.00000 -0.00015 0.00013 -0.00002 3.13557 D72 -0.00506 -0.00000 -0.00004 0.00003 -0.00001 -0.00507 D73 3.14005 -0.00000 0.00000 -0.00003 -0.00003 3.14002 D74 0.00705 -0.00000 -0.00000 -0.00003 -0.00004 0.00701 D75 0.00429 0.00000 0.00012 -0.00010 0.00001 0.00430 D76 -3.12871 -0.00000 0.00011 -0.00010 0.00001 -3.12871 D77 -3.13852 0.00000 0.00006 -0.00005 0.00002 -3.13851 D78 0.00313 0.00000 0.00007 -0.00004 0.00002 0.00315 D79 0.00215 0.00000 -0.00004 0.00005 0.00000 0.00215 D80 -3.13938 0.00000 -0.00004 0.00005 0.00001 -3.13937 D81 -0.00075 0.00000 -0.00010 0.00009 -0.00001 -0.00076 D82 -3.14115 -0.00000 -0.00001 0.00000 -0.00000 -3.14115 D83 3.13207 0.00000 -0.00009 0.00009 -0.00000 3.13207 D84 -0.00833 0.00000 0.00000 0.00000 0.00001 -0.00832 D85 0.00159 0.00000 0.00013 -0.00014 -0.00002 0.00157 D86 -3.13478 -0.00000 0.00005 -0.00014 -0.00009 -3.13487 D87 3.13856 0.00000 0.00002 0.00001 0.00003 3.13858 D88 0.00219 -0.00000 -0.00006 0.00001 -0.00005 0.00214 D89 -3.04295 -0.00001 -0.00056 -0.00019 -0.00075 -3.04370 D90 0.09918 -0.00001 -0.00065 -0.00012 -0.00076 0.09842 D91 0.10344 -0.00001 -0.00044 -0.00035 -0.00080 0.10265 D92 -3.03760 -0.00001 -0.00053 -0.00028 -0.00081 -3.03841 D93 -3.14156 0.00000 -0.00008 0.00007 -0.00000 -3.14156 D94 0.00177 -0.00000 0.00006 -0.00006 -0.00000 0.00177 D95 -0.00003 0.00000 -0.00008 0.00007 -0.00001 -0.00004 D96 -3.13988 0.00000 0.00006 -0.00007 -0.00001 -3.13989 D97 3.14091 -0.00000 0.00014 -0.00014 0.00001 3.14092 D98 -0.00244 -0.00000 0.00001 -0.00000 0.00001 -0.00243 D99 -0.00186 -0.00000 0.00005 -0.00006 -0.00000 -0.00186 D100 3.13798 0.00000 -0.00009 0.00008 -0.00000 3.13798 D101 -3.13633 -0.00000 -0.00009 0.00003 -0.00006 -3.13639 D102 0.01290 -0.00000 -0.00015 0.00002 -0.00013 0.01277 D103 0.00472 -0.00000 -0.00000 -0.00004 -0.00005 0.00467 D104 -3.12924 -0.00000 -0.00006 -0.00006 -0.00011 -3.12935 D105 3.13727 0.00000 0.00009 -0.00004 0.00005 3.13732 D106 -0.00232 0.00000 0.00009 -0.00003 0.00005 -0.00227 D107 -0.00379 0.00000 -0.00000 0.00004 0.00004 -0.00375 D108 3.13980 0.00000 -0.00000 0.00004 0.00004 3.13984 D109 -0.00244 0.00000 0.00000 0.00003 0.00003 -0.00241 D110 -3.14037 -0.00000 -0.00000 -0.00000 -0.00001 -3.14037 D111 3.13164 0.00000 0.00005 0.00004 0.00009 3.13173 D112 -0.00629 0.00000 0.00005 0.00001 0.00006 -0.00623 D113 0.00060 -0.00000 0.00001 -0.00002 -0.00001 0.00059 D114 -3.13975 -0.00000 -0.00001 0.00000 -0.00001 -3.13976 D115 3.14016 -0.00000 0.00001 -0.00002 -0.00001 3.14015 D116 -0.00019 -0.00000 -0.00001 -0.00000 -0.00001 -0.00020 D117 -0.00084 -0.00000 0.00000 -0.00000 -0.00000 -0.00084 D118 -3.14097 -0.00000 0.00002 -0.00004 -0.00003 -3.14100 D119 3.13710 0.00000 0.00001 0.00002 0.00003 3.13714 D120 -0.00303 -0.00000 0.00003 -0.00002 0.00001 -0.00302 D121 0.00176 0.00000 -0.00001 -0.00000 -0.00001 0.00175 D122 -3.14130 0.00000 -0.00002 0.00004 0.00002 -3.14128 D123 -3.14107 -0.00000 0.00001 -0.00002 -0.00001 -3.14108 D124 -0.00095 0.00000 -0.00001 0.00002 0.00002 -0.00093 Item Value Threshold Converged? Maximum Force 0.000040 0.000002 NO RMS Force 0.000006 0.000001 NO Maximum Displacement 0.002908 0.000006 NO RMS Displacement 0.000463 0.000004 NO Predicted change in Energy=-5.022679D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747743 -1.717013 2.573693 2 9 0 -3.569314 -1.109376 1.745718 3 9 0 -7.011746 -1.113168 -1.423254 4 8 0 -0.870500 0.268391 -1.267764 5 7 0 -2.117383 2.042494 0.708716 6 7 0 1.546485 -1.023698 0.239595 7 7 0 -1.809907 2.735513 -0.409712 8 7 0 -3.471054 3.764198 0.715762 9 7 0 8.641958 0.968480 -1.664350 10 6 0 -1.557684 -0.217053 -0.142520 11 6 0 -0.888796 -1.569130 0.263914 12 6 0 -1.426852 0.804786 1.011869 13 6 0 -3.036419 -0.462089 -0.473838 14 6 0 -0.805234 -2.526787 -0.927839 15 6 0 0.475175 -1.389009 0.875521 16 6 0 -3.968772 -0.892430 0.471441 17 6 0 -3.517169 -0.265492 -1.770734 18 6 0 2.648431 -0.973394 1.064130 19 6 0 -5.305094 -1.118096 0.184811 20 6 0 -4.849860 -0.478825 -2.109969 21 6 0 -3.109263 2.667665 1.362869 22 6 0 2.400936 -1.317579 2.370734 23 6 0 -5.723399 -0.901968 -1.120099 24 6 0 3.943030 -0.566251 0.498510 25 6 0 -2.651882 3.755958 -0.361413 26 6 0 5.125220 -0.605050 1.253680 27 6 0 4.006615 -0.125036 -0.831719 28 6 0 6.333661 -0.211194 0.703322 29 6 0 5.210315 0.270494 -1.393385 30 6 0 6.383725 0.230774 -0.627315 31 6 0 7.628455 0.637369 -1.199407 32 1 0 -1.532836 -2.011754 1.030041 33 1 0 -0.367154 1.027524 1.160741 34 1 0 -1.845060 0.413604 1.939216 35 1 0 -0.147945 -2.117086 -1.696069 36 1 0 -1.795417 -2.690478 -1.360714 37 1 0 -0.406808 -3.492157 -0.604915 38 1 0 -1.059621 1.225042 -1.331248 39 1 0 -2.810912 0.057020 -2.527391 40 1 0 -5.991525 -1.450304 0.954378 41 1 0 -5.210012 -0.322880 -3.120577 42 1 0 -3.523676 2.298748 2.290803 43 1 0 3.083902 -1.353170 3.207415 44 1 0 -2.665732 4.516529 -1.130036 45 1 0 5.108539 -0.952503 2.281409 46 1 0 3.093911 -0.096386 -1.416195 47 1 0 7.241897 -0.246145 1.295459 48 1 0 5.248625 0.611726 -2.422503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437538 0.000000 3 F 8.749279 4.678968 0.000000 4 O 4.617070 4.273513 6.296649 0.000000 5 N 5.081435 3.621845 6.201475 2.934047 0.000000 6 N 2.562555 5.333586 8.718738 3.127849 4.800577 7 N 5.938625 4.746005 6.549714 2.775866 1.351184 8 N 7.161971 4.982187 6.395357 4.787266 2.190145 9 N 9.353690 12.847614 15.793348 9.546427 11.070156 10 C 3.865577 2.899713 5.673632 1.405009 2.478592 11 C 2.834644 3.097142 6.367492 2.392250 3.840716 12 C 3.677992 2.965247 6.387442 2.407067 1.449364 13 C 5.018183 2.372633 4.138662 2.419736 2.918218 14 C 3.915124 4.098426 6.384712 2.816528 5.027761 15 C 1.750904 4.146483 7.836737 3.025143 4.303998 16 C 5.229236 1.352928 3.591419 3.737864 3.478178 17 C 6.258629 3.616669 3.612668 2.746428 3.665225 18 C 2.538575 6.256468 9.976253 4.400299 5.651095 19 C 6.534699 2.334404 2.344901 4.868054 4.519437 20 C 7.402902 4.111413 2.355360 4.135571 4.665669 21 C 5.963890 3.824168 6.106272 4.205806 1.342602 22 C 1.712830 6.006486 10.150602 5.143565 5.870912 23 C 7.495603 3.591101 1.340279 4.994214 5.001777 24 C 3.980012 7.634515 11.135503 5.194846 6.601389 25 C 7.079951 5.380814 6.621504 4.019691 2.089694 26 C 4.705444 8.723036 12.439056 6.562716 7.730574 27 C 4.975085 8.062679 11.078385 4.912349 6.676412 28 C 6.080154 9.998111 13.543847 7.484325 8.746387 29 C 6.293048 9.425491 12.300170 6.082113 7.826492 30 C 6.767911 10.319412 13.486228 7.282539 8.794097 31 C 8.192899 11.709607 14.746185 8.507235 10.029789 32 H 2.769616 2.339598 6.069973 3.304188 4.108755 33 H 3.282059 3.893888 7.443802 2.593699 2.073112 34 H 3.415365 2.308671 6.350739 3.354933 2.059508 35 H 4.381002 4.956524 6.942193 2.529037 5.192666 36 H 4.784857 3.911075 5.449946 3.101455 5.175638 37 H 3.819381 4.604840 7.067848 3.846570 5.940038 38 H 5.212564 4.606060 6.395584 0.977230 2.438963 39 H 6.467788 4.493897 4.498385 2.323045 3.859466 40 H 6.936212 2.570906 2.609147 5.840952 5.221969 41 H 8.358418 5.195314 2.598404 4.755406 5.461029 42 H 5.869530 3.451740 6.132049 4.881096 2.132212 43 H 2.447780 6.816251 11.109582 6.188214 6.695327 44 H 8.014142 6.382572 7.118097 4.613947 3.130901 45 H 4.436942 8.695787 12.674844 7.059471 7.978554 46 H 4.904094 7.444622 10.156683 3.983924 6.020602 47 H 6.780220 10.854961 14.536488 8.523253 9.652889 48 H 7.116386 9.904155 12.421371 6.236585 8.130787 6 7 8 9 10 6 N 0.000000 7 N 5.081204 0.000000 8 N 6.951717 2.254837 0.000000 9 N 7.611801 10.674175 12.657251 0.000000 10 C 3.229946 2.975341 4.499776 10.380469 0.000000 11 C 2.495732 4.453333 5.942777 10.049524 1.562278 12 C 3.574981 2.428030 3.608955 10.419687 1.547218 13 C 4.671980 3.425362 4.411978 11.825748 1.535080 14 C 3.025353 5.382344 7.027411 10.099939 2.552994 15 C 1.298291 4.887240 6.492595 8.871586 2.557813 16 C 5.521688 4.312667 4.689520 12.924979 2.578067 17 C 5.500626 3.711220 4.735312 12.222045 2.548138 18 C 1.377198 5.983726 7.746884 6.865701 4.440659 19 C 6.852448 5.236420 5.242366 14.222990 3.868089 20 C 6.835975 4.739637 5.281013 13.576539 3.844191 21 C 6.046808 2.198857 1.323641 12.253264 3.604884 22 C 2.314780 6.472220 7.940003 7.775495 4.816459 23 C 7.396945 5.389929 5.496958 14.496836 4.333353 24 C 2.453513 6.694983 8.588866 5.395673 5.548938 25 C 6.390039 1.323843 1.353298 11.705490 4.126742 26 C 3.743125 7.875419 9.657930 4.833046 6.838211 27 C 2.829761 6.495596 8.569502 4.834817 5.607574 28 C 4.877732 8.731531 10.579996 3.510802 7.936549 29 C 4.214879 7.505162 9.592738 3.512375 6.899867 30 C 5.071896 8.570687 10.554885 2.592155 7.968786 31 C 6.466856 9.700954 11.689483 1.163183 9.286129 32 H 3.329156 4.968521 6.100580 10.939286 2.143938 33 H 2.952632 2.732231 4.161920 9.441860 2.159819 34 H 4.056738 3.303023 3.920099 11.102753 2.194069 35 H 2.795243 5.288152 7.172829 9.315799 2.830371 36 H 4.062936 5.508721 6.984436 11.064311 2.767372 37 H 3.259116 6.386757 7.986768 10.143957 3.502090 38 H 3.783671 1.921895 4.056176 9.710686 1.934109 39 H 5.273620 3.558216 4.969607 11.521451 2.708008 40 H 7.583831 6.071880 5.796614 15.061443 4.731072 41 H 7.578400 5.316322 5.869044 13.988041 4.713759 42 H 6.399424 3.228088 2.151992 12.861396 4.014404 43 H 3.358595 7.331460 8.681200 7.747008 5.835850 44 H 7.093150 2.103169 2.149770 11.863305 4.960822 45 H 4.106374 8.289059 9.915036 5.634203 7.131259 46 H 2.448688 5.751530 7.908737 5.654763 4.824328 47 H 5.844413 9.681583 11.453655 3.492270 8.916348 48 H 4.844298 7.640986 9.788747 3.495251 7.225720 11 12 13 14 15 11 C 0.000000 12 C 2.546451 0.000000 13 C 2.526282 2.530415 0.000000 14 C 1.531132 3.904901 3.073643 0.000000 15 C 1.505631 2.906722 3.874435 2.487186 0.000000 16 C 3.160259 3.103862 1.395718 3.825843 4.489826 17 C 3.570380 3.641126 1.397036 3.630223 4.919733 18 C 3.675217 4.446637 5.911370 4.278875 2.220664 19 C 4.439975 4.407069 2.451745 4.844702 5.827692 20 C 4.744904 4.807339 2.442493 4.685144 6.172324 21 C 4.908014 2.534566 3.629622 6.126844 5.435284 22 C 3.914626 4.582893 6.195827 4.756289 2.439122 23 C 5.072867 5.091032 2.798394 5.183179 6.530087 24 C 4.940379 5.565870 7.047625 5.331434 3.584004 25 C 5.644118 3.477933 4.237030 6.572962 6.146477 26 C 6.170695 6.706397 8.343687 6.604725 4.730805 27 C 5.220237 5.812568 7.060170 5.378804 4.121088 28 C 7.362130 7.832815 9.447066 7.680266 5.978191 29 C 6.582554 7.079739 8.330117 6.650439 5.506672 30 C 7.544767 8.001345 9.446836 7.705555 6.308183 31 C 8.919277 9.322894 10.745919 9.011811 7.718870 32 H 1.094374 2.818591 2.631326 2.151269 2.108031 33 H 2.796250 1.093039 3.466376 4.145745 2.574976 34 H 2.766281 1.089905 2.830018 4.236406 3.124796 35 H 2.165791 4.184001 3.546286 1.090899 2.744349 36 H 2.172280 4.240502 2.700436 1.092995 3.442406 37 H 2.164535 4.702999 4.014143 1.093144 2.718973 38 H 3.221975 2.408666 2.736657 3.782020 3.749493 39 H 3.759027 3.873130 2.130119 3.641067 4.946634 40 H 5.150602 5.091657 3.427685 5.621314 6.467471 41 H 5.628573 5.714984 3.427698 5.391417 7.030419 42 H 5.100132 2.874764 3.937370 6.405886 5.620800 43 H 4.949057 5.461145 7.197498 5.796817 3.499210 44 H 6.491213 4.460899 5.035339 7.287704 6.983047 45 H 6.357558 6.885575 8.612330 6.910163 4.861597 46 H 4.566585 5.210077 6.213109 4.620462 3.712225 47 H 8.301960 8.736824 10.431722 8.654519 6.875392 48 H 7.045630 7.509605 8.578596 6.980938 6.137241 16 17 18 19 20 16 C 0.000000 17 C 2.371570 0.000000 18 C 6.644185 6.822917 0.000000 19 C 1.385222 2.783481 8.003293 0.000000 20 C 2.758816 1.391638 8.157442 2.425267 0.000000 21 C 3.769307 4.311527 6.818914 4.532271 4.999068 22 C 6.660423 7.299494 1.373656 8.012550 8.564709 23 C 2.368925 2.386604 8.652369 1.387256 1.386349 24 C 7.918569 7.803492 1.470265 9.269884 9.172062 25 C 4.902587 4.348214 7.245154 5.576226 5.081530 26 C 9.132096 9.162602 2.511194 10.497483 10.527692 27 C 8.117506 7.583456 2.481657 9.419524 8.955235 28 C 10.327535 10.156907 3.780484 11.685545 11.535050 29 C 9.438517 8.752065 3.761634 10.723465 10.113461 30 C 10.471057 9.979047 4.273573 11.794384 11.353203 31 C 11.816416 11.196718 5.702526 13.125335 12.561184 32 H 2.738375 3.851149 4.308404 3.967741 4.817902 33 H 4.139203 4.493109 3.620325 5.471688 5.749894 34 H 2.893137 4.125633 4.783408 4.170837 5.120659 35 H 4.560328 3.845211 4.092242 5.579595 4.996320 36 H 3.363516 3.002184 5.345655 4.144740 3.844791 37 H 4.539240 4.630858 4.297018 5.500276 5.575488 38 H 4.024492 2.907642 4.931592 5.080627 4.227941 39 H 3.351878 1.084132 6.615527 3.867542 2.149111 40 H 2.153133 3.866840 8.653804 1.083412 3.411362 41 H 3.842871 2.165892 8.926929 3.401029 1.084139 42 H 3.700244 4.803275 7.092710 4.391296 5.370333 43 H 7.578789 8.339014 2.219806 8.920015 9.590810 44 H 5.789601 4.899302 7.949462 6.359564 5.539336 45 H 9.256196 9.554826 2.744875 10.623884 10.893957 46 H 7.353798 6.622740 2.668259 8.611063 7.983175 47 H 11.259475 11.187467 4.656430 12.626196 12.564301 48 H 9.777412 8.833655 4.629279 11.007786 10.162006 21 22 23 24 25 21 C 0.000000 22 C 6.874609 0.000000 23 C 5.073571 8.852314 0.000000 24 C 7.806418 2.539246 9.806755 0.000000 25 C 2.089672 7.663966 5.630817 7.931823 0.000000 26 C 8.861676 3.029395 11.109254 1.403339 9.061469 27 C 7.953057 3.775721 9.765242 1.402934 7.721326 28 C 9.894021 4.412559 12.213711 2.425517 9.879875 29 C 9.086184 4.958143 10.999793 2.425989 8.661845 30 C 10.000804 5.219991 12.169979 2.803520 9.702567 31 C 11.224346 6.625306 13.440530 4.232491 10.775581 32 H 4.949026 4.213537 4.838961 5.688331 6.037790 33 H 3.201574 3.824384 6.133068 4.642882 3.870566 34 H 2.647862 4.605615 5.111912 6.044645 4.137050 35 H 6.404713 4.865685 5.735324 4.894624 6.522549 36 H 6.152544 5.780824 4.322697 6.395219 6.579413 37 H 7.008484 4.633217 5.936382 5.357198 7.591760 38 H 3.679736 5.669660 5.130261 5.619899 3.143471 39 H 4.694529 7.283167 3.373827 7.426997 4.289393 40 H 5.043011 8.512172 2.162410 9.984225 6.323740 41 H 5.784272 9.437714 2.144952 9.845568 5.549229 42 H 1.081157 6.941559 5.168909 8.195867 3.149244 43 H 7.610832 1.080623 9.823417 2.948815 8.469885 44 H 3.135218 8.483120 6.221699 8.494854 1.081407 45 H 9.026716 2.733565 11.353576 2.164794 9.454007 46 H 7.337748 4.038855 8.858984 2.146595 6.997661 47 H 10.753667 5.073371 13.204693 3.408830 10.800413 48 H 9.402670 5.899718 11.152257 3.409476 8.749416 26 27 28 29 30 26 C 0.000000 27 C 2.414660 0.000000 28 C 1.385044 2.789071 0.000000 29 C 2.789404 1.385931 2.426955 0.000000 30 C 2.412588 2.412267 1.403010 1.401903 0.000000 31 C 3.718525 3.719433 2.452943 2.453493 1.428972 32 H 6.808711 6.140959 8.076543 7.520089 8.393313 33 H 5.730629 4.942484 6.829684 6.181004 7.028963 34 H 7.077600 6.496946 8.295136 7.804167 8.621682 35 H 6.228447 4.687828 7.169430 5.873934 7.022634 36 H 7.686305 6.365917 8.745800 7.605833 8.716074 37 H 6.510999 5.555830 7.609871 6.806710 7.744163 38 H 6.948622 5.266782 7.801466 6.342485 7.542379 39 H 8.815727 7.027598 9.702200 8.103803 9.390518 40 H 11.152850 10.242523 12.389860 11.573865 12.588669 41 H 11.226343 9.498644 12.161047 10.579154 11.871715 42 H 9.182106 8.504714 10.294999 9.693795 10.533211 43 H 2.922968 4.321379 4.258583 5.322150 5.301214 44 H 9.623493 8.133470 10.329649 8.951552 10.025622 45 H 1.085002 3.404484 2.130921 3.874300 3.389237 46 H 3.393108 1.084186 3.873178 2.148089 3.398858 47 H 2.147296 3.873836 1.084776 3.409417 2.158928 48 H 3.874287 2.148488 3.409587 1.084892 2.157841 31 32 33 34 35 31 C 0.000000 32 H 9.793750 0.000000 33 H 8.345794 3.257776 0.000000 34 H 9.982410 2.608916 1.779642 0.000000 35 H 8.264750 3.059525 4.254172 4.743404 0.000000 36 H 9.995496 2.499065 4.713938 4.530709 1.776346 37 H 9.053831 2.476411 4.852486 4.878128 1.774387 38 H 8.708927 4.034410 2.593941 3.459954 3.483399 39 H 10.539485 4.309133 4.529475 4.583732 3.536839 40 H 13.946362 4.494536 6.149452 4.651583 6.451115 41 H 13.016882 5.796684 6.603525 6.121014 5.556340 42 H 11.803041 4.912575 3.585622 2.548555 6.840343 43 H 6.635909 5.146743 4.665445 5.387438 5.922209 44 H 11.001045 6.969064 4.764900 5.189200 7.117899 45 H 4.581894 6.840746 5.929555 7.094779 6.693819 46 H 4.598639 5.573105 4.459007 5.992688 3.830299 47 H 2.674767 8.954539 7.716090 9.133591 8.188982 48 H 2.675857 8.049281 6.674541 8.329718 6.090738 36 37 38 39 40 36 H 0.000000 37 H 1.772613 0.000000 38 H 3.984165 4.817229 0.000000 39 H 3.152954 4.698116 2.421168 0.000000 40 H 4.950253 6.147326 6.058485 4.950862 0.000000 41 H 4.512438 6.280417 4.777396 2.500375 4.299663 42 H 6.419723 7.185724 4.510396 5.361751 4.683129 43 H 6.816447 5.594120 6.664490 8.344189 9.351416 44 H 7.263031 8.337718 3.667965 4.675564 7.142042 45 H 7.996889 6.723077 7.472563 9.319947 11.190185 46 H 5.535154 4.944135 4.359498 6.010427 9.486720 47 H 9.731550 8.523538 8.830582 10.759418 13.292471 48 H 7.851782 7.220070 6.431248 8.079285 11.916218 41 42 43 44 45 41 H 0.000000 42 H 6.244974 0.000000 43 H 10.483034 7.605049 0.000000 44 H 5.818548 4.166145 9.291133 0.000000 45 H 11.664064 9.224200 2.262117 10.098890 0.000000 46 H 8.480057 7.954305 4.791385 7.384739 4.296968 47 H 13.212014 11.106969 4.708503 11.257318 2.454029 48 H 10.523492 10.100226 6.343723 8.919361 4.959156 46 47 48 46 H 0.000000 47 H 4.957951 0.000000 48 H 2.481304 4.304918 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740377 0.0625412 0.0595579 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5768963896 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000009 -0.000048 -0.000038 Rot= 1.000000 -0.000014 -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= 42187500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1641 1446. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1645. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2510 995. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531385 A.U. after 6 cycles NFock= 6 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 -0.000000436 -0.000003216 -0.000011972 2 9 0.000002229 -0.000002693 0.000003661 3 9 -0.000011108 0.000000856 -0.000002395 4 8 -0.000013163 0.000008003 0.000001509 5 7 -0.000012730 0.000021962 0.000023943 6 7 -0.000011493 0.000003070 0.000021131 7 7 -0.000000344 0.000005306 -0.000003242 8 7 0.000006299 -0.000019683 -0.000005533 9 7 -0.000018364 -0.000001473 0.000006498 10 6 0.000004982 -0.000012260 0.000005424 11 6 0.000003896 0.000019031 -0.000006909 12 6 -0.000004462 -0.000003499 -0.000019945 13 6 -0.000003469 -0.000002558 -0.000001344 14 6 -0.000002752 -0.000001107 0.000001413 15 6 0.000004028 -0.000003153 -0.000009156 16 6 0.000013195 -0.000001113 -0.000003059 17 6 0.000002264 0.000004113 0.000001539 18 6 0.000011163 0.000002023 0.000001024 19 6 -0.000021924 0.000001027 -0.000017645 20 6 -0.000006082 -0.000001365 0.000000091 21 6 0.000005863 -0.000012670 0.000005552 22 6 0.000000061 -0.000003405 -0.000003449 23 6 0.000018702 -0.000000508 0.000014816 24 6 0.000001651 -0.000006766 -0.000004974 25 6 0.000011701 0.000006386 -0.000002358 26 6 -0.000002757 0.000008352 -0.000015499 27 6 0.000000124 -0.000006736 0.000011721 28 6 -0.000014609 -0.000000777 -0.000011414 29 6 0.000006028 -0.000000047 0.000009012 30 6 -0.000006529 0.000000231 0.000002891 31 6 0.000031230 0.000006763 -0.000013789 32 1 -0.000001019 -0.000005945 0.000004269 33 1 0.000001000 0.000002698 -0.000001055 34 1 0.000001257 -0.000003946 0.000004614 35 1 -0.000001901 0.000002064 0.000001195 36 1 -0.000004116 -0.000001712 -0.000005936 37 1 0.000002366 -0.000003338 -0.000005856 38 1 0.000007676 -0.000000425 0.000004729 39 1 -0.000000151 0.000003553 0.000002690 40 1 0.000004331 -0.000000507 0.000001167 41 1 0.000001049 0.000002716 0.000002909 42 1 -0.000002912 -0.000001032 0.000008756 43 1 0.000001782 -0.000003761 -0.000001972 44 1 -0.000002590 0.000003373 0.000004336 45 1 0.000001026 -0.000001939 0.000006902 46 1 -0.000003305 0.000002149 -0.000002738 47 1 0.000001445 -0.000000725 -0.000000890 48 1 0.000000866 0.000002680 -0.000000659 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031230 RMS 0.000008119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019468 RMS 0.000004541 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= -4.61D-08 DEPred=-5.02D-08 R= 9.18D-01 Trust test= 9.18D-01 RLast= 2.02D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00153 0.00333 0.00417 0.00533 0.00719 Eigenvalues --- 0.00810 0.00991 0.01271 0.01484 0.01658 Eigenvalues --- 0.01706 0.01782 0.01812 0.01983 0.02049 Eigenvalues --- 0.02062 0.02126 0.02132 0.02157 0.02165 Eigenvalues --- 0.02171 0.02172 0.02183 0.02202 0.02207 Eigenvalues --- 0.02228 0.02237 0.02261 0.02269 0.02275 Eigenvalues --- 0.02394 0.02494 0.02498 0.02676 0.02880 Eigenvalues --- 0.03272 0.03876 0.04866 0.04950 0.05345 Eigenvalues --- 0.05615 0.05690 0.05746 0.05848 0.06527 Eigenvalues --- 0.06739 0.08071 0.08325 0.09333 0.12703 Eigenvalues --- 0.14548 0.15870 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16004 0.16008 Eigenvalues --- 0.16033 0.16082 0.16210 0.16291 0.17096 Eigenvalues --- 0.17745 0.18851 0.19571 0.21965 0.22277 Eigenvalues --- 0.22649 0.22858 0.23473 0.23851 0.24128 Eigenvalues --- 0.24349 0.24698 0.24763 0.24979 0.24993 Eigenvalues --- 0.25012 0.25453 0.25743 0.25806 0.26065 Eigenvalues --- 0.27095 0.27606 0.28775 0.29304 0.30505 Eigenvalues --- 0.31678 0.33077 0.33457 0.34067 0.34431 Eigenvalues --- 0.34468 0.34492 0.34592 0.34809 0.35080 Eigenvalues --- 0.35392 0.35400 0.35467 0.35478 0.35524 Eigenvalues --- 0.35600 0.35652 0.35773 0.35897 0.35996 Eigenvalues --- 0.36815 0.41408 0.41467 0.41646 0.42360 Eigenvalues --- 0.42818 0.43213 0.44810 0.45575 0.46180 Eigenvalues --- 0.46601 0.46791 0.47213 0.47505 0.47621 Eigenvalues --- 0.47842 0.48477 0.48539 0.49508 0.52881 Eigenvalues --- 0.52971 0.53539 0.55712 0.56603 0.61309 Eigenvalues --- 0.62809 0.66175 1.27582 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-7.48129603D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.50676 -1.41709 -0.03938 -0.05029 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00091501 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30873 -0.00001 0.00014 -0.00004 0.00010 3.30883 R2 3.23678 0.00000 -0.00007 0.00002 -0.00004 3.23674 R3 2.55666 0.00000 0.00001 0.00001 0.00002 2.55668 R4 2.53276 0.00001 -0.00001 0.00001 0.00000 2.53276 R5 2.65508 -0.00000 -0.00006 0.00000 -0.00006 2.65502 R6 1.84670 -0.00000 -0.00003 0.00001 -0.00002 1.84668 R7 2.55337 0.00001 -0.00004 0.00002 -0.00002 2.55335 R8 2.73890 0.00000 -0.00001 0.00002 0.00000 2.73891 R9 2.53715 -0.00001 0.00001 -0.00002 -0.00000 2.53715 R10 2.45341 -0.00001 -0.00001 -0.00002 -0.00003 2.45339 R11 2.60253 0.00000 0.00006 -0.00001 0.00005 2.60258 R12 2.50170 -0.00001 -0.00002 -0.00001 -0.00002 2.50168 R13 2.50132 -0.00000 0.00002 -0.00001 0.00000 2.50132 R14 2.55736 0.00000 0.00006 -0.00002 0.00004 2.55740 R15 2.19810 -0.00002 0.00002 -0.00002 0.00000 2.19810 R16 2.95228 -0.00000 0.00003 -0.00002 0.00001 2.95229 R17 2.92382 -0.00000 -0.00003 0.00002 -0.00001 2.92381 R18 2.90088 0.00000 -0.00001 0.00001 0.00000 2.90088 R19 2.89342 0.00000 -0.00003 0.00002 -0.00001 2.89341 R20 2.84523 0.00000 -0.00002 0.00000 -0.00002 2.84521 R21 2.06807 0.00001 -0.00001 0.00001 0.00000 2.06807 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06555 R23 2.05962 0.00000 -0.00002 0.00001 -0.00000 2.05962 R24 2.63752 -0.00000 -0.00005 0.00000 -0.00005 2.63748 R25 2.64002 -0.00000 0.00005 -0.00001 0.00004 2.64005 R26 2.06150 -0.00000 0.00001 -0.00001 0.00000 2.06150 R27 2.06546 0.00001 -0.00000 0.00001 0.00001 2.06547 R28 2.06574 0.00000 0.00000 0.00001 0.00001 2.06575 R29 2.61769 0.00001 0.00002 0.00001 0.00003 2.61772 R30 2.62981 0.00000 -0.00003 0.00001 -0.00003 2.62979 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00001 2.04871 R32 2.59583 -0.00000 -0.00001 -0.00000 -0.00001 2.59582 R33 2.77840 -0.00000 -0.00002 0.00000 -0.00002 2.77838 R34 2.62153 -0.00001 -0.00002 -0.00002 -0.00004 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00004 -0.00001 0.00003 2.61985 R37 2.04872 -0.00000 0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00001 -0.00001 0.00001 0.00000 2.04309 R39 2.04208 0.00000 -0.00001 0.00000 -0.00000 2.04208 R40 2.65193 -0.00001 0.00002 -0.00002 -0.00000 2.65193 R41 2.65116 -0.00001 -0.00001 -0.00001 -0.00002 2.65115 R42 2.04356 0.00000 -0.00000 0.00000 -0.00000 2.04356 R43 2.61735 -0.00000 0.00004 -0.00002 0.00002 2.61737 R44 2.05036 0.00001 -0.00002 0.00002 -0.00000 2.05036 R45 2.61903 0.00001 0.00000 0.00000 0.00001 2.61904 R46 2.04882 0.00000 0.00000 0.00001 0.00001 2.04882 R47 2.65131 -0.00001 -0.00002 -0.00001 -0.00002 2.65128 R48 2.04993 0.00000 -0.00002 0.00001 -0.00001 2.04992 R49 2.64921 -0.00001 0.00001 -0.00001 -0.00000 2.64921 R50 2.05015 0.00000 -0.00002 0.00001 -0.00001 2.05014 R51 2.70037 0.00001 -0.00002 0.00003 0.00001 2.70038 A1 1.56244 0.00000 -0.00003 0.00002 -0.00001 1.56243 A2 1.87089 0.00000 0.00003 0.00003 0.00005 1.87094 A3 2.09753 -0.00001 -0.00000 -0.00003 -0.00003 2.09750 A4 1.90984 0.00001 0.00001 0.00001 0.00002 1.90986 A5 2.27537 0.00000 0.00000 0.00001 0.00001 2.27539 A6 1.95764 0.00001 -0.00000 0.00004 0.00003 1.95767 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79305 A8 1.79122 0.00002 -0.00004 0.00004 0.00000 1.79122 A9 1.87336 0.00000 0.00005 -0.00002 0.00003 1.87339 A10 1.90498 -0.00001 0.00004 0.00000 0.00005 1.90503 A11 1.93204 0.00000 -0.00003 0.00003 -0.00001 1.93204 A12 1.91906 0.00000 -0.00006 0.00002 -0.00005 1.91902 A13 1.90756 -0.00000 0.00001 -0.00002 -0.00001 1.90755 A14 1.92614 0.00000 -0.00000 -0.00001 -0.00001 1.92613 A15 1.94140 -0.00000 0.00004 -0.00002 0.00002 1.94142 A16 1.97144 0.00000 0.00001 0.00002 0.00002 1.97146 A17 1.85479 0.00000 -0.00004 0.00003 -0.00001 1.85478 A18 1.91937 0.00000 -0.00007 0.00004 -0.00002 1.91935 A19 1.90079 -0.00000 -0.00002 -0.00001 -0.00003 1.90076 A20 1.87250 -0.00000 0.00008 -0.00006 0.00002 1.87252 A21 1.94727 0.00000 -0.00006 0.00009 0.00003 1.94730 A22 1.89270 -0.00001 -0.00002 -0.00003 -0.00005 1.89265 A23 1.87722 0.00000 0.00005 -0.00002 0.00003 1.87725 A24 1.89461 0.00000 0.00005 0.00000 0.00005 1.89466 A25 1.94479 -0.00000 -0.00001 -0.00004 -0.00005 1.94474 A26 1.90631 0.00000 -0.00001 -0.00001 -0.00002 1.90630 A27 2.14901 -0.00000 0.00010 -0.00003 0.00007 2.14909 A28 2.10527 0.00000 -0.00006 0.00002 -0.00004 2.10523 A29 2.02889 -0.00000 -0.00005 0.00001 -0.00004 2.02885 A30 1.92422 -0.00000 0.00006 -0.00004 0.00002 1.92424 A31 1.93103 0.00000 0.00001 0.00002 0.00003 1.93106 A32 1.92017 0.00001 -0.00003 0.00004 0.00001 1.92018 A33 1.89989 -0.00000 -0.00001 -0.00001 -0.00001 1.89988 A34 1.89662 -0.00000 -0.00003 -0.00000 -0.00003 1.89659 A35 1.89118 -0.00000 -0.00001 -0.00000 -0.00001 1.89116 A36 1.98157 -0.00001 -0.00001 -0.00002 -0.00003 1.98154 A37 2.10900 -0.00000 -0.00004 0.00000 -0.00004 2.10896 A38 2.19226 0.00001 0.00005 0.00002 0.00007 2.19233 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04160 0.00000 -0.00005 0.00001 -0.00004 2.04156 A41 2.15858 -0.00000 0.00004 -0.00001 0.00004 2.15862 A42 2.13444 -0.00000 0.00002 -0.00001 0.00001 2.13445 A43 2.05510 -0.00000 0.00003 -0.00002 0.00001 2.05511 A44 2.09361 0.00000 -0.00005 0.00003 -0.00002 2.09359 A45 2.00002 -0.00001 -0.00002 -0.00002 -0.00004 1.99998 A46 2.07639 -0.00000 -0.00001 -0.00001 -0.00001 2.07638 A47 2.20677 0.00001 0.00003 0.00002 0.00005 2.20682 A48 2.04896 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 A49 2.11086 -0.00000 -0.00001 -0.00002 -0.00002 2.11083 A50 2.12337 0.00000 0.00001 0.00002 0.00003 2.12340 A51 2.06706 0.00000 0.00001 0.00000 0.00001 2.06708 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09459 0.00000 -0.00001 0.00000 -0.00001 2.09458 A54 1.92781 -0.00001 0.00001 -0.00003 -0.00002 1.92779 A55 2.14417 0.00001 -0.00008 0.00004 -0.00003 2.14413 A56 2.21119 0.00000 0.00007 -0.00002 0.00005 2.21124 A57 1.92308 -0.00000 0.00006 -0.00002 0.00005 1.92313 A58 2.10666 0.00000 -0.00008 0.00003 -0.00006 2.10660 A59 2.25344 0.00000 0.00002 -0.00001 0.00001 2.25345 A60 2.06924 0.00000 0.00004 -0.00000 0.00003 2.06927 A61 2.08550 -0.00000 -0.00001 -0.00000 -0.00001 2.08549 A62 2.12844 0.00000 -0.00003 0.00001 -0.00002 2.12842 A63 2.12597 0.00001 0.00003 0.00001 0.00004 2.12600 A64 2.08491 -0.00000 -0.00001 0.00000 -0.00001 2.08491 A65 2.07231 -0.00001 -0.00002 -0.00001 -0.00003 2.07228 A66 2.00283 -0.00001 0.00002 -0.00002 -0.00001 2.00282 A67 2.12274 0.00001 -0.00000 0.00003 0.00002 2.12276 A68 2.15760 0.00000 -0.00001 -0.00000 -0.00001 2.15759 A69 2.10983 0.00000 0.00001 0.00000 0.00001 2.10984 A70 2.10090 0.00000 0.00004 -0.00000 0.00004 2.10093 A71 2.07243 -0.00000 -0.00004 -0.00000 -0.00004 2.07239 A72 2.10991 0.00000 0.00004 -0.00000 0.00003 2.10994 A73 2.07294 -0.00000 -0.00002 0.00000 -0.00001 2.07293 A74 2.10033 -0.00000 -0.00002 0.00000 -0.00002 2.10031 A75 2.09159 0.00001 -0.00002 0.00003 0.00001 2.09160 A76 2.09953 -0.00000 -0.00000 -0.00001 -0.00001 2.09951 A77 2.09206 -0.00000 0.00002 -0.00001 0.00001 2.09207 A78 2.09141 0.00000 -0.00003 0.00002 -0.00001 2.09140 A79 2.10002 -0.00000 0.00002 -0.00001 0.00001 2.10003 A80 2.09176 -0.00000 0.00001 -0.00001 -0.00000 2.09175 A81 2.09130 -0.00001 0.00003 -0.00003 -0.00001 2.09130 A82 2.09487 0.00001 -0.00002 0.00002 0.00000 2.09488 A83 2.09701 0.00000 -0.00001 0.00001 0.00000 2.09701 A84 3.14095 0.00000 -0.00027 0.00027 0.00000 3.14096 A85 3.14126 -0.00000 0.00094 -0.00107 -0.00013 3.14113 D1 0.00662 0.00000 0.00000 0.00004 0.00004 0.00666 D2 3.12109 0.00000 -0.00004 0.00008 0.00005 3.12114 D3 -0.00436 -0.00000 0.00002 -0.00008 -0.00006 -0.00442 D4 3.13258 0.00000 0.00013 0.00001 0.00014 3.13272 D5 -2.79895 0.00000 0.00042 0.00020 0.00063 -2.79832 D6 -0.71970 0.00001 0.00040 0.00022 0.00061 -0.71909 D7 1.40367 0.00001 0.00040 0.00022 0.00063 1.40430 D8 3.11234 -0.00000 0.00026 -0.00005 0.00021 3.11255 D9 -0.00052 0.00000 -0.00012 0.00010 -0.00002 -0.00055 D10 -0.98505 -0.00000 -0.00001 -0.00029 -0.00030 -0.98535 D11 1.10072 -0.00000 0.00000 -0.00025 -0.00025 1.10048 D12 -3.12287 -0.00000 0.00000 -0.00028 -0.00028 -3.12315 D13 2.12098 -0.00000 0.00046 -0.00047 -0.00002 2.12097 D14 -2.07643 -0.00000 0.00047 -0.00043 0.00004 -2.07639 D15 -0.01684 -0.00000 0.00047 -0.00046 0.00001 -0.01683 D16 -0.00457 0.00000 0.00017 0.00000 0.00017 -0.00440 D17 -3.13931 -0.00000 -0.00007 -0.00001 -0.00008 -3.13939 D18 -3.11356 0.00000 -0.00026 0.00017 -0.00009 -3.11366 D19 0.03488 0.00000 -0.00050 0.00016 -0.00034 0.03453 D20 -0.00689 0.00000 -0.00002 0.00001 -0.00001 -0.00691 D21 -3.11984 -0.00000 0.00002 -0.00004 -0.00002 -3.11986 D22 0.00348 -0.00000 0.00004 -0.00007 -0.00003 0.00345 D23 -3.13390 -0.00000 -0.00004 -0.00004 -0.00008 -3.13398 D24 0.00551 -0.00000 0.00004 -0.00017 -0.00013 0.00538 D25 -3.14097 0.00000 0.00006 0.00001 0.00007 -3.14090 D26 0.00736 -0.00000 -0.00013 -0.00010 -0.00023 0.00713 D27 -3.14141 -0.00000 0.00012 -0.00009 0.00003 -3.14138 D28 -0.00816 0.00000 0.00006 0.00017 0.00023 -0.00793 D29 3.13843 0.00000 0.00003 -0.00001 0.00002 3.13845 D30 -0.91599 -0.00000 -0.00016 0.00012 -0.00005 -0.91604 D31 1.25224 0.00000 -0.00021 0.00017 -0.00004 1.25220 D32 -2.98239 -0.00000 -0.00014 0.00012 -0.00001 -2.98240 D33 -2.98617 0.00000 -0.00021 0.00011 -0.00009 -2.98626 D34 -0.81794 0.00000 -0.00026 0.00017 -0.00009 -0.81802 D35 1.23062 0.00000 -0.00018 0.00012 -0.00006 1.23056 D36 1.18023 -0.00000 -0.00017 0.00013 -0.00004 1.18018 D37 -2.93473 0.00000 -0.00022 0.00018 -0.00004 -2.93477 D38 -0.88617 0.00000 -0.00015 0.00013 -0.00001 -0.88618 D39 1.16086 -0.00000 -0.00021 -0.00010 -0.00031 1.16056 D40 -0.92378 -0.00000 -0.00018 -0.00012 -0.00030 -0.92408 D41 -3.02375 -0.00000 -0.00019 -0.00009 -0.00028 -3.02403 D42 -3.07170 -0.00000 -0.00016 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-3.11786 0.00000 -0.00022 -0.00004 -0.00025 -3.11812 D61 1.06275 0.00000 -0.00025 -0.00001 -0.00027 1.06248 D62 -1.02633 -0.00000 -0.00023 -0.00005 -0.00028 -1.02661 D63 1.93440 0.00000 0.00015 0.00016 0.00031 1.93471 D64 -1.23778 0.00000 0.00011 0.00020 0.00031 -1.23747 D65 -2.16854 0.00000 0.00016 0.00018 0.00034 -2.16820 D66 0.94246 0.00000 0.00012 0.00023 0.00034 0.94281 D67 -0.10372 0.00000 0.00015 0.00015 0.00030 -0.10341 D68 3.00729 0.00000 0.00011 0.00020 0.00031 3.00759 D69 0.00001 -0.00000 0.00004 0.00001 0.00005 0.00006 D70 -3.14062 -0.00000 0.00006 -0.00005 0.00001 -3.14061 D71 3.13557 -0.00000 -0.00005 0.00008 0.00003 3.13560 D72 -0.00507 -0.00000 -0.00002 0.00001 -0.00001 -0.00507 D73 3.14002 -0.00000 -0.00005 0.00002 -0.00003 3.14000 D74 0.00701 -0.00000 -0.00006 0.00002 -0.00004 0.00697 D75 0.00430 -0.00000 0.00003 -0.00004 -0.00001 0.00429 D76 -3.12871 -0.00000 0.00002 -0.00004 -0.00003 -3.12874 D77 -3.13851 0.00000 0.00003 -0.00005 -0.00002 -3.13852 D78 0.00315 0.00000 0.00004 -0.00005 -0.00001 0.00315 D79 0.00215 0.00000 0.00000 0.00002 0.00002 0.00217 D80 -3.13937 0.00000 0.00001 0.00002 0.00003 -3.13934 D81 -0.00076 0.00000 -0.00003 0.00004 0.00001 -0.00075 D82 -3.14115 -0.00000 -0.00001 0.00000 -0.00000 -3.14115 D83 3.13207 0.00000 -0.00001 0.00004 0.00003 3.13210 D84 -0.00832 0.00000 0.00001 0.00001 0.00002 -0.00831 D85 0.00157 0.00000 -0.00003 0.00010 0.00006 0.00163 D86 -3.13487 -0.00000 -0.00016 0.00001 -0.00015 -3.13502 D87 3.13858 0.00000 0.00005 0.00007 0.00011 3.13870 D88 0.00214 -0.00000 -0.00008 -0.00002 -0.00010 0.00204 D89 -3.04370 -0.00001 -0.00131 -0.00028 -0.00159 -3.04529 D90 0.09842 -0.00001 -0.00134 -0.00022 -0.00156 0.09686 D91 0.10265 -0.00001 -0.00139 -0.00025 -0.00164 0.10101 D92 -3.03841 -0.00001 -0.00142 -0.00019 -0.00161 -3.04002 D93 -3.14156 0.00000 -0.00001 0.00002 0.00001 -3.14155 D94 0.00177 -0.00000 -0.00000 -0.00002 -0.00002 0.00175 D95 -0.00004 0.00000 -0.00002 0.00001 -0.00000 -0.00004 D96 -3.13989 -0.00000 -0.00001 -0.00002 -0.00003 -3.13992 D97 3.14092 -0.00000 0.00002 -0.00004 -0.00002 3.14089 D98 -0.00243 -0.00000 0.00001 -0.00001 0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 -0.00001 -0.00001 -0.00187 D100 3.13798 0.00000 -0.00001 0.00003 0.00002 3.13800 D101 -3.13639 0.00000 -0.00011 0.00003 -0.00009 -3.13648 D102 0.01277 -0.00000 -0.00022 0.00001 -0.00021 0.01256 D103 0.00467 -0.00000 -0.00008 -0.00003 -0.00011 0.00456 D104 -3.12935 -0.00000 -0.00019 -0.00005 -0.00024 -3.12958 D105 3.13732 -0.00000 0.00009 -0.00003 0.00006 3.13739 D106 -0.00227 -0.00000 0.00010 -0.00003 0.00006 -0.00220 D107 -0.00375 0.00000 0.00006 0.00003 0.00009 -0.00366 D108 3.13984 0.00000 0.00006 0.00003 0.00009 3.13993 D109 -0.00241 0.00000 0.00005 0.00000 0.00005 -0.00235 D110 -3.14037 0.00000 -0.00001 0.00000 -0.00001 -3.14038 D111 3.13173 0.00000 0.00016 0.00001 0.00017 3.13191 D112 -0.00623 0.00000 0.00010 0.00002 0.00012 -0.00611 D113 0.00059 -0.00000 -0.00001 0.00000 -0.00001 0.00058 D114 -3.13976 -0.00000 -0.00002 -0.00001 -0.00003 -3.13979 D115 3.14015 -0.00000 -0.00002 0.00001 -0.00001 3.14014 D116 -0.00020 -0.00000 -0.00002 -0.00001 -0.00003 -0.00023 D117 -0.00084 0.00000 0.00000 0.00003 0.00003 -0.00081 D118 -3.14100 -0.00000 -0.00003 0.00003 -0.00000 -3.14100 D119 3.13714 0.00000 0.00006 0.00003 0.00009 3.13723 D120 -0.00302 0.00000 0.00002 0.00003 0.00006 -0.00296 D121 0.00175 -0.00000 -0.00002 -0.00004 -0.00005 0.00169 D122 -3.14128 -0.00000 0.00002 -0.00004 -0.00002 -3.14130 D123 -3.14108 -0.00000 -0.00001 -0.00002 -0.00003 -3.14112 D124 -0.00093 -0.00000 0.00002 -0.00002 -0.00000 -0.00093 Item Value Threshold Converged? Maximum Force 0.000019 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.005713 0.000006 NO RMS Displacement 0.000915 0.000004 NO Predicted change in Energy=-3.724673D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747774 -1.717822 2.573469 2 9 0 -3.569386 -1.110190 1.745520 3 9 0 -7.011866 -1.113098 -1.423409 4 8 0 -0.870647 0.268376 -1.267715 5 7 0 -2.117100 2.042471 0.708875 6 7 0 1.546353 -1.023654 0.239558 7 7 0 -1.808987 2.735699 -0.409236 8 7 0 -3.470247 3.764570 0.715903 9 7 0 8.641672 0.968918 -1.664507 10 6 0 -1.557780 -0.217139 -0.142511 11 6 0 -0.888915 -1.569260 0.263831 12 6 0 -1.426925 0.804554 1.011998 13 6 0 -3.036526 -0.462141 -0.473808 14 6 0 -0.805442 -2.526895 -0.927941 15 6 0 0.475091 -1.389247 0.875372 16 6 0 -3.968845 -0.892851 0.471299 17 6 0 -3.517333 -0.265125 -1.770640 18 6 0 2.648355 -0.973538 1.064073 19 6 0 -5.305183 -1.118490 0.184630 20 6 0 -4.850004 -0.478423 -2.109921 21 6 0 -3.108950 2.667811 1.362908 22 6 0 2.400890 -1.318141 2.370564 23 6 0 -5.723524 -0.901958 -1.120180 24 6 0 3.942901 -0.566211 0.498492 25 6 0 -2.650591 3.756433 -0.360929 26 6 0 5.124853 -0.603377 1.254116 27 6 0 4.006698 -0.126437 -0.832195 28 6 0 6.333260 -0.209456 0.703702 29 6 0 5.210350 0.269167 -1.393922 30 6 0 6.383528 0.230987 -0.627420 31 6 0 7.628223 0.637641 -1.199560 32 1 0 -1.532955 -2.011896 1.029954 33 1 0 -0.367217 1.027075 1.161128 34 1 0 -1.845387 0.413326 1.939208 35 1 0 -0.148366 -2.117107 -1.696308 36 1 0 -1.795678 -2.690766 -1.360639 37 1 0 -0.406785 -3.492208 -0.605113 38 1 0 -1.059267 1.225141 -1.330826 39 1 0 -2.811133 0.057711 -2.527208 40 1 0 -5.991555 -1.450972 0.954127 41 1 0 -5.210181 -0.322146 -3.120467 42 1 0 -3.523824 2.298693 2.290559 43 1 0 3.083883 -1.354087 3.207208 44 1 0 -2.663957 4.517209 -1.129357 45 1 0 5.108046 -0.949480 2.282299 46 1 0 3.094171 -0.098961 -1.417010 47 1 0 7.241295 -0.243142 1.296212 48 1 0 5.248809 0.609251 -2.423408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437633 0.000000 3 F 8.749441 4.678973 0.000000 4 O 4.617246 4.273549 6.296608 0.000000 5 N 5.081734 3.622574 6.201853 2.933934 0.000000 6 N 2.562565 5.333498 8.718748 3.127796 4.800236 7 N 5.938636 4.746878 6.550705 2.775816 1.351174 8 N 7.162323 4.983295 6.396199 4.787070 2.190133 9 N 9.353750 12.847604 15.793232 9.546331 11.069627 10 C 3.865769 2.899787 5.673667 1.404977 2.478616 11 C 2.834651 3.096946 6.367526 2.392253 3.840717 12 C 3.678300 2.965542 6.387500 2.407078 1.449366 13 C 5.018322 2.372621 4.138697 2.419705 2.918418 14 C 3.914965 4.098028 6.384669 2.816601 5.027795 15 C 1.750958 4.146423 7.836783 3.025152 4.303936 16 C 5.229358 1.352939 3.591434 3.737839 3.478723 17 C 6.258814 3.616660 3.612670 2.746362 3.665195 18 C 2.538591 6.256465 9.976318 4.400337 5.650845 19 C 6.534832 2.334403 2.344906 4.868039 4.519998 20 C 7.403065 4.111391 2.355368 4.135493 4.665757 21 C 5.964357 3.825139 6.106684 4.205647 1.342600 22 C 1.712808 6.006507 10.150677 5.143644 5.870874 23 C 7.495757 3.591087 1.340280 4.994183 5.002140 24 C 3.980022 7.634491 11.135516 5.194832 6.600992 25 C 7.080045 5.381946 6.622833 4.019578 2.089679 26 C 4.705476 8.722852 12.439007 6.562440 7.729404 27 C 4.975103 8.062843 11.078438 4.912642 6.676823 28 C 6.080201 9.997955 13.543764 7.484055 8.745272 29 C 6.293084 9.425629 12.300166 6.082307 7.826742 30 C 6.767960 10.319404 13.486168 7.282475 8.793625 31 C 8.192957 11.709606 14.746098 8.507162 10.029307 32 H 2.769592 2.339265 6.070032 3.304175 4.108796 33 H 3.282129 3.894009 7.443892 2.593906 2.073078 34 H 3.415928 2.308850 6.350564 3.354920 2.059530 35 H 4.381038 4.956152 6.941911 2.529013 5.192582 36 H 4.784660 3.910560 5.449916 3.101747 5.175880 37 H 3.819010 4.604512 7.068016 3.846583 5.940069 38 H 5.212480 4.606341 6.396043 0.977220 2.438734 39 H 6.468017 4.493901 4.498369 2.322969 3.859169 40 H 6.936284 2.570863 2.609189 5.840928 5.222614 41 H 8.358591 5.195291 2.598399 4.755308 5.460991 42 H 5.870177 3.452481 6.131909 4.880866 2.132193 43 H 2.447721 6.816305 11.109673 6.188347 6.695409 44 H 8.014140 6.383756 7.119771 4.613858 3.130891 45 H 4.437016 8.695504 12.674830 7.059076 7.976853 46 H 4.904102 7.444943 10.156796 3.984597 6.021833 47 H 6.780256 10.854698 14.536359 8.522850 9.651349 48 H 7.116415 9.904393 12.421378 6.236952 8.131539 6 7 8 9 10 6 N 0.000000 7 N 5.080549 0.000000 8 N 6.951278 2.254839 0.000000 9 N 7.611791 10.673026 12.656248 0.000000 10 C 3.229874 2.975483 4.499824 10.380367 0.000000 11 C 2.495758 4.453339 5.942843 10.049524 1.562282 12 C 3.574828 2.428003 3.608951 10.419566 1.547214 13 C 4.671934 3.425960 4.412325 11.825650 1.535081 14 C 3.025513 5.382477 7.027513 10.100060 2.553015 15 C 1.298276 4.886963 6.492530 8.871582 2.557828 16 C 5.521614 4.313549 4.690415 12.924898 2.578097 17 C 5.500653 3.711714 4.735352 12.221929 2.548128 18 C 1.377224 5.983058 7.746495 6.865722 4.440671 19 C 6.852412 5.237446 5.243426 14.222916 3.868137 20 C 6.835987 4.740327 5.281288 13.576396 3.844179 21 C 6.046542 2.198865 1.323643 12.252698 3.604907 22 C 2.314766 6.471783 7.939906 7.775590 4.816515 23 C 7.396946 5.390881 5.497721 14.496736 4.333387 24 C 2.453517 6.694087 8.588231 5.395705 5.548894 25 C 6.389378 1.323831 1.353319 11.704049 4.126890 26 C 3.743210 7.873647 9.656314 4.833062 6.837933 27 C 2.829656 6.495607 8.569787 4.834825 5.607790 28 C 4.877788 8.729762 10.578364 3.510805 7.936286 29 C 4.214797 7.504963 9.592808 3.512384 6.900007 30 C 5.071887 8.569626 10.554033 2.592162 7.968709 31 C 6.466847 9.699866 11.688573 1.163185 9.286046 32 H 3.329187 4.968613 6.100761 10.939305 2.143931 33 H 2.952377 2.732058 4.161839 9.441805 2.159857 34 H 4.056799 3.303019 3.920138 11.102876 2.194028 35 H 2.795585 5.288095 7.172711 9.316080 2.830302 36 H 4.063135 5.509253 6.984810 11.064534 2.767537 37 H 3.259138 6.386812 7.986909 10.143892 3.502123 38 H 3.783179 1.921769 4.055937 9.710058 1.934109 39 H 5.273711 3.558332 4.969205 11.521341 2.707992 40 H 7.583751 6.072961 5.797898 15.061356 4.731102 41 H 7.578432 5.316890 5.869101 13.987870 4.713733 42 H 6.399319 3.228085 2.152024 12.861188 4.014296 43 H 3.358590 7.331111 8.681237 7.747191 5.835949 44 H 7.092376 2.103170 2.149780 11.861450 4.961002 45 H 4.106574 8.286752 9.912769 5.634185 7.130867 46 H 2.448472 5.752553 7.909980 5.654767 4.824828 47 H 5.844491 9.679341 11.451447 3.492278 8.915958 48 H 4.844166 7.641410 9.789446 3.495255 7.225999 11 12 13 14 15 11 C 0.000000 12 C 2.546410 0.000000 13 C 2.526273 2.530405 0.000000 14 C 1.531128 3.904889 3.073627 0.000000 15 C 1.505622 2.906733 3.874437 2.487156 0.000000 16 C 3.160149 3.104013 1.395693 3.825584 4.489794 17 C 3.570494 3.641029 1.397056 3.630441 4.919805 18 C 3.675262 4.446598 5.911385 4.278990 2.220698 19 C 4.439920 4.407212 2.451763 4.844490 5.827692 20 C 4.744982 4.807274 2.442506 4.685274 6.172375 21 C 4.908085 2.534575 3.629790 6.126917 5.435325 22 C 3.914614 4.582981 6.195860 4.756237 2.439131 23 C 5.072891 5.091083 2.798428 5.183137 6.530123 24 C 4.940407 5.565764 7.047595 5.331581 3.584011 25 C 5.644186 3.477912 4.237694 6.573149 6.146247 26 C 6.170819 6.705721 8.343487 6.605278 4.730891 27 C 5.220157 5.813093 7.060321 5.378481 4.121010 28 C 7.362225 7.832224 9.446865 7.680745 5.978254 29 C 6.582476 7.080149 8.330208 6.650177 5.506606 30 C 7.544776 8.001241 9.446768 7.705681 6.308183 31 C 8.919281 9.322798 10.745841 9.011924 7.718868 32 H 1.094375 2.818502 2.631305 2.151244 2.108040 33 H 2.796116 1.093040 3.466409 4.145715 2.574830 34 H 2.766292 1.089903 2.829824 4.236382 3.125001 35 H 2.165801 4.183986 3.546108 1.090900 2.744452 36 H 2.172302 4.240595 2.700544 1.093000 3.442396 37 H 2.164542 4.702967 4.014235 1.093148 2.718821 38 H 3.221898 2.408504 2.736960 3.782132 3.749211 39 H 3.759236 3.872956 2.130140 3.641517 4.946767 40 H 5.150479 5.091816 3.427680 5.620993 6.467420 41 H 5.628686 5.714870 3.427707 5.391643 7.030487 42 H 5.100140 2.874744 3.937181 6.405829 5.620941 43 H 4.949029 5.461325 7.197559 5.796705 3.499213 44 H 6.491290 4.460880 5.036117 7.287939 6.982748 45 H 6.357821 6.884487 8.612066 6.911094 4.861802 46 H 4.566397 5.211212 6.213451 4.619636 3.712066 47 H 8.302090 8.735930 10.431420 8.655192 6.875476 48 H 7.045482 7.510365 8.578787 6.980386 6.137126 16 17 18 19 20 16 C 0.000000 17 C 2.371538 0.000000 18 C 6.644188 6.822988 0.000000 19 C 1.385240 2.783473 8.003324 0.000000 20 C 2.758784 1.391625 8.157498 2.425250 0.000000 21 C 3.769973 4.311382 6.818746 4.532974 4.999060 22 C 6.660451 7.299575 1.373648 8.012598 8.564774 23 C 2.368921 2.386616 8.652425 1.387236 1.386365 24 C 7.918533 7.803507 1.470254 9.269875 9.172062 25 C 4.903696 4.348731 7.244452 5.577577 5.082362 26 C 9.131919 9.162475 2.511210 10.497371 10.527590 27 C 8.117621 7.583598 2.481635 9.419619 8.955314 28 C 10.327362 10.156754 3.780504 11.685423 11.534912 29 C 9.438588 8.752133 3.761631 10.723518 10.113470 30 C 10.470999 9.978985 4.273587 11.794341 11.353119 31 C 11.816352 11.196631 5.702545 13.125280 12.561072 32 H 2.738233 3.851272 4.308446 3.967676 4.818005 33 H 4.139288 4.493137 3.620159 5.471792 5.749928 34 H 2.893083 4.125370 4.783615 4.170754 5.120390 35 H 4.559976 3.845166 4.092568 5.579240 4.996174 36 H 3.363205 3.002654 5.345796 4.144457 3.845099 37 H 4.539118 4.631202 4.296948 5.500230 5.575799 38 H 4.024821 2.907992 4.931146 5.081044 4.228334 39 H 3.351851 1.084129 6.615647 3.867531 2.149084 40 H 2.153133 3.866829 8.653790 1.083410 3.411360 41 H 3.842837 2.165875 8.926997 3.401008 1.084137 42 H 3.700500 4.802764 7.092783 4.391505 5.369856 43 H 7.578847 8.339117 2.219804 8.920085 9.590892 44 H 5.790818 4.900022 7.948591 6.361112 5.540456 45 H 9.255965 9.554676 2.744947 10.623753 10.893863 46 H 7.354058 6.623040 2.668222 8.611262 7.983360 47 H 11.259211 11.187231 4.656442 12.626002 12.564100 48 H 9.777565 8.833792 4.629266 11.007892 10.162054 21 22 23 24 25 21 C 0.000000 22 C 6.874702 0.000000 23 C 5.073950 8.852379 0.000000 24 C 7.806070 2.539262 9.806764 0.000000 25 C 2.089690 7.663538 5.632050 7.930826 0.000000 26 C 8.860476 3.029409 11.109173 1.403338 9.059462 27 C 7.953537 3.775771 9.765326 1.402926 7.721286 28 C 9.892853 4.412612 12.213605 2.425530 9.877818 29 C 9.086493 4.958222 10.999822 2.426008 8.661552 30 C 10.000333 5.220068 12.169926 2.803545 9.701293 31 C 11.223846 6.625397 13.440455 4.232522 10.774237 32 H 4.949169 4.213510 4.838999 5.688361 6.037987 33 H 3.201536 3.824290 6.133153 4.642711 3.870381 34 H 2.647908 4.605965 5.111729 6.044786 4.137070 35 H 6.404631 4.865852 5.735059 4.894987 6.522487 36 H 6.152783 5.780758 4.322688 6.395420 6.580020 37 H 7.008612 4.632954 5.936531 5.357161 7.591909 38 H 3.679498 5.669327 5.130713 5.619345 3.143319 39 H 4.694073 7.283291 3.373828 7.427053 4.289415 40 H 5.043896 8.512173 2.162407 9.984179 6.325226 41 H 5.784087 9.437788 2.144960 9.845575 5.549897 42 H 1.081159 6.941911 5.168751 8.195802 3.149275 43 H 7.611064 1.080622 9.823499 2.948864 8.469546 44 H 3.135232 8.482537 6.223215 8.493623 1.081406 45 H 9.024916 2.733568 11.353504 2.164815 9.451388 46 H 7.339052 4.038905 8.859158 2.146582 6.998690 47 H 10.752007 5.073398 13.204526 3.408831 10.797783 48 H 9.403510 5.899801 11.152321 3.409488 8.749805 26 27 28 29 30 26 C 0.000000 27 C 2.414630 0.000000 28 C 1.385054 2.789043 0.000000 29 C 2.789399 1.385935 2.426939 0.000000 30 C 2.412593 2.412262 1.402998 1.401902 0.000000 31 C 3.718536 3.719438 2.452939 2.453500 1.428978 32 H 6.808860 6.140872 8.076667 7.520012 8.393337 33 H 5.729734 4.943183 6.828955 6.181582 7.028884 34 H 7.077237 6.497609 8.294853 7.804740 8.621825 35 H 6.229224 4.687645 7.170123 5.873805 7.022942 36 H 7.686865 6.365737 8.746315 7.605705 8.716287 37 H 6.511613 5.555071 7.610366 6.806054 7.744097 38 H 6.947572 5.266821 7.800438 6.342394 7.541772 39 H 8.815630 7.027788 9.702066 8.103903 9.390475 40 H 11.152711 10.242578 12.389719 11.573888 12.588605 41 H 11.226264 9.498702 12.160920 10.579134 11.871619 42 H 9.181277 8.505387 10.294223 9.694337 10.533074 43 H 2.922959 4.321515 4.258658 5.322331 5.301366 44 H 9.621170 8.133227 10.327215 8.951009 10.024002 45 H 1.085002 3.404474 2.130904 3.874295 3.389221 46 H 3.393083 1.084190 3.873154 2.148083 3.398850 47 H 2.147292 3.873804 1.084772 3.409401 2.158917 48 H 3.874276 2.148495 3.409565 1.084886 2.157833 31 32 33 34 35 31 C 0.000000 32 H 9.793771 0.000000 33 H 8.345752 3.257529 0.000000 34 H 9.982559 2.608842 1.779630 0.000000 35 H 8.265031 3.059520 4.254259 4.743411 0.000000 36 H 9.995707 2.498964 4.714038 4.530656 1.776343 37 H 9.053750 2.476495 4.852328 4.878149 1.774371 38 H 8.708323 4.034361 2.593839 3.459791 3.483380 39 H 10.539409 4.309340 4.529483 4.583449 3.537026 40 H 13.946291 4.494386 6.149532 4.651527 6.450690 41 H 13.016747 5.796830 6.603541 6.120708 5.556265 42 H 11.802889 4.912623 3.585638 2.548570 6.840184 43 H 6.636084 5.146682 4.665454 5.387882 5.922340 44 H 10.999316 6.969290 4.764701 5.189220 7.117849 45 H 4.581876 6.841052 5.928094 7.094025 6.694964 46 H 4.598641 5.572903 4.460489 5.993820 3.829487 47 H 2.674766 8.954710 7.714995 9.133027 8.189873 48 H 2.675859 8.049126 6.675569 8.330572 6.090255 36 37 38 39 40 36 H 0.000000 37 H 1.772612 0.000000 38 H 3.984660 4.817237 0.000000 39 H 3.153753 4.698645 2.421416 0.000000 40 H 4.949809 6.147156 6.058882 4.950849 0.000000 41 H 4.512890 6.280836 4.777760 2.500336 4.299664 42 H 6.419691 7.185776 4.510098 5.361045 4.683560 43 H 6.816308 5.593757 6.664223 8.344334 9.351436 44 H 7.263766 8.337890 3.667878 4.675764 7.143739 45 H 7.997780 6.724283 7.471239 9.319828 11.190027 46 H 5.534551 4.942671 4.360244 6.010799 9.486867 47 H 9.732245 8.524353 8.829299 10.759199 13.292260 48 H 7.851394 7.218996 6.431554 8.079458 11.916293 41 42 43 44 45 41 H 0.000000 42 H 6.244341 0.000000 43 H 10.483123 7.605580 0.000000 44 H 5.819548 4.166175 9.290618 0.000000 45 H 11.664015 9.222792 2.261946 10.095946 0.000000 46 H 8.480203 7.955670 4.791537 7.385649 4.296971 47 H 13.211833 11.105739 4.708521 11.254258 2.453982 48 H 10.523491 10.101227 6.343928 8.919561 4.959146 46 47 48 46 H 0.000000 47 H 4.957922 0.000000 48 H 2.481303 4.304898 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739979 0.0625439 0.0595592 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5530487724 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000019 -0.000077 -0.000034 Rot= 1.000000 -0.000034 -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= 42165003. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 122. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2311 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 122. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 3160 595. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531389 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000015177 0.000004018 -0.000026422 2 9 0.000002121 -0.000000948 0.000000047 3 9 -0.000009183 -0.000000175 -0.000000434 4 8 0.000000634 0.000005668 -0.000007208 5 7 -0.000000431 0.000014238 0.000037873 6 7 0.000003338 0.000000487 0.000017106 7 7 0.000010425 0.000008875 -0.000001324 8 7 0.000035584 -0.000002970 0.000004137 9 7 -0.000021251 -0.000007567 0.000006841 10 6 0.000001567 -0.000020259 0.000021749 11 6 -0.000000283 0.000014566 -0.000009319 12 6 -0.000004227 -0.000001460 -0.000016921 13 6 -0.000005742 0.000003521 -0.000030746 14 6 -0.000002841 -0.000006448 -0.000007446 15 6 0.000007621 -0.000006441 0.000019818 16 6 0.000000166 -0.000005170 0.000019079 17 6 0.000007916 0.000004507 0.000009134 18 6 -0.000012856 0.000006748 -0.000007414 19 6 -0.000007949 0.000001099 -0.000007707 20 6 -0.000017125 -0.000003969 0.000004868 21 6 -0.000012652 -0.000025850 -0.000017742 22 6 0.000011786 -0.000009426 0.000004014 23 6 0.000021604 0.000006025 -0.000002372 24 6 0.000008243 -0.000002782 -0.000002031 25 6 -0.000027157 -0.000001078 -0.000004505 26 6 0.000007461 0.000009298 -0.000014555 27 6 -0.000002708 -0.000001058 -0.000004668 28 6 -0.000024883 -0.000006788 -0.000000663 29 6 0.000004597 -0.000004114 0.000016913 30 6 -0.000001895 0.000000187 -0.000007505 31 6 0.000029567 0.000016447 -0.000011163 32 1 0.000004549 -0.000005642 0.000004990 33 1 0.000001189 -0.000000747 -0.000003131 34 1 -0.000001517 -0.000003604 0.000006833 35 1 -0.000001338 0.000004119 0.000001687 36 1 -0.000002472 0.000001003 -0.000003796 37 1 -0.000000380 -0.000000908 -0.000004718 38 1 0.000004439 0.000007725 -0.000001175 39 1 0.000003245 0.000002518 0.000003097 40 1 0.000002712 -0.000001606 0.000001406 41 1 0.000000409 0.000002922 0.000001528 42 1 -0.000002963 0.000004720 0.000008809 43 1 0.000004065 -0.000004312 -0.000003543 44 1 -0.000000898 0.000003683 0.000004959 45 1 0.000000385 -0.000003416 0.000006625 46 1 -0.000000920 0.000001747 -0.000001106 47 1 0.000003954 -0.000000879 0.000000536 48 1 -0.000000736 0.000003496 -0.000004434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037873 RMS 0.000010391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023851 RMS 0.000005030 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= -4.22D-08 DEPred=-3.72D-08 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.85D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00115 0.00316 0.00388 0.00431 0.00720 Eigenvalues --- 0.00785 0.00988 0.01270 0.01490 0.01663 Eigenvalues --- 0.01731 0.01793 0.01886 0.01984 0.02048 Eigenvalues --- 0.02062 0.02126 0.02132 0.02158 0.02165 Eigenvalues --- 0.02171 0.02172 0.02184 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02267 0.02275 Eigenvalues --- 0.02397 0.02497 0.02535 0.02886 0.03062 Eigenvalues --- 0.03868 0.03979 0.04872 0.04997 0.05353 Eigenvalues --- 0.05616 0.05686 0.05773 0.05854 0.06488 Eigenvalues --- 0.06803 0.08142 0.08407 0.09357 0.12779 Eigenvalues --- 0.14572 0.15884 0.15983 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16009 Eigenvalues --- 0.16064 0.16082 0.16279 0.16327 0.17168 Eigenvalues --- 0.17738 0.18882 0.20069 0.21972 0.22315 Eigenvalues --- 0.22662 0.23340 0.23484 0.23865 0.24184 Eigenvalues --- 0.24358 0.24679 0.24837 0.24987 0.25005 Eigenvalues --- 0.25069 0.25403 0.25815 0.25835 0.26255 Eigenvalues --- 0.27209 0.27638 0.29053 0.29383 0.30852 Eigenvalues --- 0.31628 0.33001 0.33805 0.34167 0.34435 Eigenvalues --- 0.34472 0.34479 0.34573 0.34791 0.35121 Eigenvalues --- 0.35388 0.35400 0.35472 0.35490 0.35524 Eigenvalues --- 0.35609 0.35637 0.35852 0.35928 0.36074 Eigenvalues --- 0.36786 0.41298 0.41575 0.41653 0.42373 Eigenvalues --- 0.42877 0.43412 0.45065 0.45761 0.46236 Eigenvalues --- 0.46625 0.46973 0.47404 0.47508 0.47596 Eigenvalues --- 0.47950 0.48408 0.49404 0.49989 0.52756 Eigenvalues --- 0.53008 0.54663 0.56452 0.58672 0.60925 Eigenvalues --- 0.62838 0.65660 1.27983 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-5.90407867D-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: 1.61924 -0.13696 -0.48228 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00077355 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30883 -0.00002 0.00010 -0.00006 0.00004 3.30887 R2 3.23674 0.00001 -0.00005 0.00003 -0.00002 3.23672 R3 2.55668 0.00000 0.00002 -0.00000 0.00002 2.55670 R4 2.53276 0.00001 -0.00000 0.00001 0.00001 2.53277 R5 2.65502 0.00001 -0.00006 0.00003 -0.00002 2.65500 R6 1.84668 0.00001 -0.00002 0.00001 -0.00001 1.84667 R7 2.55335 0.00002 -0.00002 0.00002 -0.00000 2.55334 R8 2.73891 0.00000 -0.00000 0.00001 0.00001 2.73891 R9 2.53715 -0.00001 0.00000 -0.00001 -0.00001 2.53714 R10 2.45339 -0.00001 -0.00002 -0.00000 -0.00003 2.45336 R11 2.60258 -0.00001 0.00005 -0.00003 0.00002 2.60260 R12 2.50168 0.00000 -0.00002 0.00001 -0.00001 2.50167 R13 2.50132 -0.00000 0.00001 -0.00001 0.00000 2.50132 R14 2.55740 -0.00002 0.00004 -0.00003 0.00001 2.55741 R15 2.19810 -0.00002 0.00001 -0.00001 -0.00000 2.19810 R16 2.95229 -0.00000 0.00001 -0.00002 -0.00001 2.95227 R17 2.92381 -0.00000 -0.00001 0.00001 -0.00001 2.92380 R18 2.90088 0.00000 -0.00000 -0.00000 -0.00000 2.90088 R19 2.89341 0.00001 -0.00001 0.00001 0.00000 2.89341 R20 2.84521 0.00000 -0.00001 0.00000 -0.00001 2.84520 R21 2.06807 0.00000 0.00000 0.00001 0.00001 2.06808 R22 2.06555 0.00000 0.00000 0.00000 0.00000 2.06555 R23 2.05962 0.00001 -0.00001 0.00001 0.00001 2.05963 R24 2.63748 0.00001 -0.00004 0.00002 -0.00003 2.63745 R25 2.64005 -0.00001 0.00004 -0.00002 0.00001 2.64007 R26 2.06150 -0.00000 0.00000 -0.00000 0.00000 2.06150 R27 2.06547 0.00000 0.00001 0.00000 0.00001 2.06548 R28 2.06575 0.00000 0.00001 -0.00000 0.00001 2.06576 R29 2.61772 0.00000 0.00003 -0.00000 0.00002 2.61775 R30 2.62979 0.00001 -0.00003 0.00001 -0.00001 2.62978 R31 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59582 0.00000 -0.00001 0.00001 -0.00000 2.59581 R33 2.77838 0.00000 -0.00002 0.00001 -0.00001 2.77837 R34 2.62150 -0.00000 -0.00003 0.00000 -0.00003 2.62147 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61985 -0.00001 0.00003 -0.00001 0.00001 2.61986 R37 2.04872 -0.00000 -0.00000 -0.00000 -0.00000 2.04872 R38 2.04309 0.00000 0.00000 0.00000 0.00000 2.04310 R39 2.04208 0.00000 -0.00000 0.00000 -0.00000 2.04208 R40 2.65193 -0.00001 0.00000 -0.00001 -0.00000 2.65192 R41 2.65115 -0.00000 -0.00001 0.00000 -0.00001 2.65114 R42 2.04356 0.00000 -0.00000 0.00000 0.00000 2.04356 R43 2.61737 -0.00001 0.00002 -0.00002 0.00000 2.61737 R44 2.05036 0.00001 -0.00001 0.00001 0.00001 2.05036 R45 2.61904 0.00000 0.00001 -0.00000 0.00000 2.61904 R46 2.04882 0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.65128 0.00000 -0.00002 0.00001 -0.00001 2.65127 R48 2.04992 0.00000 -0.00001 0.00001 -0.00000 2.04992 R49 2.64921 -0.00001 0.00000 -0.00001 -0.00001 2.64921 R50 2.05014 0.00000 -0.00001 0.00001 -0.00000 2.05013 R51 2.70038 0.00001 0.00000 0.00001 0.00001 2.70039 A1 1.56243 0.00000 -0.00001 0.00001 -0.00001 1.56242 A2 1.87094 0.00001 0.00004 0.00004 0.00008 1.87102 A3 2.09750 -0.00001 -0.00002 -0.00001 -0.00004 2.09746 A4 1.90986 -0.00000 0.00002 -0.00002 0.00000 1.90987 A5 2.27539 0.00001 0.00001 0.00002 0.00003 2.27542 A6 1.95767 0.00001 0.00002 0.00000 0.00002 1.95770 A7 1.79305 0.00000 0.00000 0.00001 0.00001 1.79305 A8 1.79122 0.00002 -0.00001 0.00001 0.00001 1.79122 A9 1.87339 -0.00000 0.00003 -0.00001 0.00002 1.87341 A10 1.90503 -0.00000 0.00004 0.00002 0.00005 1.90508 A11 1.93204 0.00000 -0.00001 0.00000 -0.00001 1.93202 A12 1.91902 0.00001 -0.00004 0.00003 -0.00002 1.91900 A13 1.90755 -0.00000 -0.00001 -0.00001 -0.00002 1.90753 A14 1.92613 -0.00000 -0.00000 -0.00002 -0.00003 1.92610 A15 1.94142 -0.00001 0.00003 -0.00003 -0.00001 1.94142 A16 1.97146 0.00000 0.00002 0.00001 0.00002 1.97148 A17 1.85478 0.00001 -0.00002 0.00003 0.00001 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0.00008 -0.00014 -3.11826 D61 1.06248 0.00000 -0.00024 0.00010 -0.00014 1.06234 D62 -1.02661 0.00000 -0.00024 0.00009 -0.00015 -1.02676 D63 1.93471 0.00000 0.00024 0.00005 0.00029 1.93500 D64 -1.23747 0.00000 0.00024 0.00009 0.00032 -1.23715 D65 -2.16820 -0.00000 0.00027 0.00004 0.00030 -2.16790 D66 0.94281 -0.00000 0.00026 0.00008 0.00034 0.94314 D67 -0.10341 -0.00000 0.00024 0.00004 0.00027 -0.10314 D68 3.00759 0.00000 0.00023 0.00008 0.00031 3.00790 D69 0.00006 -0.00000 0.00004 -0.00004 0.00000 0.00007 D70 -3.14061 -0.00000 0.00002 -0.00004 -0.00001 -3.14063 D71 3.13560 0.00000 0.00001 0.00002 0.00003 3.13563 D72 -0.00507 0.00000 -0.00001 0.00002 0.00001 -0.00506 D73 3.14000 0.00000 -0.00003 0.00004 0.00001 3.14000 D74 0.00697 0.00000 -0.00005 0.00004 -0.00000 0.00696 D75 0.00429 -0.00000 0.00000 -0.00002 -0.00002 0.00428 D76 -3.12874 -0.00000 -0.00001 -0.00001 -0.00003 -3.12876 D77 -3.13852 -0.00000 -0.00000 -0.00001 -0.00001 -3.13854 D78 0.00315 -0.00000 0.00001 -0.00002 -0.00001 0.00314 D79 0.00217 0.00000 0.00001 -0.00002 -0.00000 0.00217 D80 -3.13934 -0.00000 0.00002 -0.00002 0.00001 -3.13934 D81 -0.00075 0.00000 0.00000 0.00001 0.00001 -0.00074 D82 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13210 0.00000 0.00002 0.00000 0.00002 3.13212 D84 -0.00831 -0.00000 0.00001 -0.00000 0.00001 -0.00830 D85 0.00163 -0.00000 0.00003 -0.00014 -0.00011 0.00152 D86 -3.13502 -0.00000 -0.00014 -0.00006 -0.00020 -3.13522 D87 3.13870 -0.00000 0.00008 -0.00005 0.00003 3.13873 D88 0.00204 0.00000 -0.00009 0.00002 -0.00006 0.00198 D89 -3.04529 -0.00000 -0.00135 -0.00005 -0.00139 -3.04669 D90 0.09686 -0.00000 -0.00133 -0.00005 -0.00138 0.09548 D91 0.10101 -0.00001 -0.00140 -0.00014 -0.00154 0.09947 D92 -3.04002 -0.00001 -0.00139 -0.00014 -0.00153 -3.04155 D93 -3.14155 0.00000 0.00001 -0.00000 0.00000 -3.14155 D94 0.00175 -0.00000 -0.00001 0.00000 -0.00001 0.00174 D95 -0.00004 0.00000 -0.00000 -0.00000 -0.00000 -0.00004 D96 -3.13992 0.00000 -0.00002 0.00001 -0.00001 -3.13993 D97 3.14089 -0.00000 -0.00001 0.00001 -0.00001 3.14089 D98 -0.00243 -0.00000 0.00001 -0.00000 0.00000 -0.00242 D99 -0.00187 -0.00000 -0.00001 0.00001 0.00000 -0.00187 D100 3.13800 0.00000 0.00001 0.00000 0.00001 3.13801 D101 -3.13648 -0.00000 -0.00008 0.00000 -0.00008 -3.13656 D102 0.01256 -0.00000 -0.00019 0.00001 -0.00018 0.01238 D103 0.00456 -0.00000 -0.00009 0.00000 -0.00009 0.00447 D104 -3.12958 -0.00000 -0.00020 0.00001 -0.00020 -3.12978 D105 3.13739 -0.00000 0.00006 -0.00000 0.00006 3.13745 D106 -0.00220 -0.00000 0.00006 -0.00001 0.00006 -0.00215 D107 -0.00366 0.00000 0.00008 -0.00000 0.00007 -0.00359 D108 3.13993 0.00000 0.00008 -0.00000 0.00007 3.14000 D109 -0.00235 0.00000 0.00005 0.00000 0.00005 -0.00230 D110 -3.14038 -0.00000 -0.00001 -0.00000 -0.00001 -3.14039 D111 3.13191 0.00000 0.00015 -0.00000 0.00015 3.13206 D112 -0.00611 0.00000 0.00010 -0.00001 0.00009 -0.00602 D113 0.00058 -0.00000 -0.00001 -0.00000 -0.00001 0.00056 D114 -3.13979 -0.00000 -0.00002 0.00000 -0.00002 -3.13981 D115 3.14014 -0.00000 -0.00001 -0.00000 -0.00001 3.14013 D116 -0.00023 0.00000 -0.00002 0.00000 -0.00002 -0.00025 D117 -0.00081 -0.00000 0.00002 -0.00001 0.00001 -0.00080 D118 -3.14100 -0.00000 -0.00001 -0.00001 -0.00002 -3.14102 D119 3.13723 0.00000 0.00007 -0.00000 0.00007 3.13730 D120 -0.00296 -0.00000 0.00004 -0.00000 0.00004 -0.00292 D121 0.00169 0.00000 -0.00004 0.00001 -0.00003 0.00167 D122 -3.14130 0.00000 -0.00000 0.00001 0.00000 -3.14130 D123 -3.14112 -0.00000 -0.00002 0.00000 -0.00002 -3.14114 D124 -0.00093 0.00000 0.00001 0.00000 0.00001 -0.00092 Item Value Threshold Converged? Maximum Force 0.000024 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004924 0.000006 NO RMS Displacement 0.000774 0.000004 NO Predicted change in Energy=-2.767690D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747744 -1.718675 2.573167 2 9 0 -3.569227 -1.110759 1.745454 3 9 0 -7.012064 -1.112885 -1.423102 4 8 0 -0.870799 0.268292 -1.267847 5 7 0 -2.116787 2.042432 0.708894 6 7 0 1.546247 -1.023607 0.239501 7 7 0 -1.808221 2.735799 -0.409004 8 7 0 -3.469498 3.764864 0.715917 9 7 0 8.641503 0.969252 -1.664447 10 6 0 -1.557824 -0.217241 -0.142600 11 6 0 -0.888998 -1.569407 0.263635 12 6 0 -1.426873 0.804356 1.011976 13 6 0 -3.036606 -0.462178 -0.473772 14 6 0 -0.805607 -2.526966 -0.928205 15 6 0 0.475021 -1.389514 0.875168 16 6 0 -3.968818 -0.893115 0.471317 17 6 0 -3.517568 -0.264824 -1.770503 18 6 0 2.648273 -0.973715 1.064017 19 6 0 -5.305202 -1.118684 0.184748 20 6 0 -4.850271 -0.478039 -2.109682 21 6 0 -3.108696 2.667845 1.362758 22 6 0 2.400839 -1.318898 2.370358 23 6 0 -5.723687 -0.901829 -1.119947 24 6 0 3.942781 -0.566166 0.498523 25 6 0 -2.649651 3.756674 -0.360777 26 6 0 5.124506 -0.601952 1.254567 27 6 0 4.006788 -0.127559 -0.832535 28 6 0 6.332883 -0.207924 0.704166 29 6 0 5.210412 0.268159 -1.394246 30 6 0 6.383368 0.231295 -0.627346 31 6 0 7.628040 0.638080 -1.199463 32 1 0 -1.533033 -2.012086 1.029741 33 1 0 -0.367142 1.026697 1.161226 34 1 0 -1.845478 0.413112 1.939119 35 1 0 -0.148655 -2.117085 -1.696630 36 1 0 -1.795883 -2.690890 -1.360804 37 1 0 -0.406832 -3.492276 -0.605502 38 1 0 -1.058971 1.225160 -1.330695 39 1 0 -2.811457 0.058224 -2.527063 40 1 0 -5.991463 -1.451350 0.954264 41 1 0 -5.210563 -0.321499 -3.120145 42 1 0 -3.523906 2.298631 2.290223 43 1 0 3.083864 -1.355292 3.206956 44 1 0 -2.662641 4.517618 -1.129045 45 1 0 5.107565 -0.946957 2.283121 46 1 0 3.094435 -0.101080 -1.417668 47 1 0 7.240729 -0.240537 1.297025 48 1 0 5.249020 0.607314 -2.424032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437444 0.000000 3 F 8.749387 4.678983 0.000000 4 O 4.617479 4.273556 6.296578 0.000000 5 N 5.082025 3.623073 6.202030 2.933865 0.000000 6 N 2.562562 5.333251 8.718768 3.127813 4.799869 7 N 5.938741 4.747509 6.551393 2.775782 1.351172 8 N 7.162661 4.984135 6.396688 4.786917 2.190125 9 N 9.353810 12.847405 15.793281 9.546336 11.069113 10 C 3.865920 2.899805 5.673676 1.404965 2.478630 11 C 2.834633 3.096737 6.367530 2.392260 3.840716 12 C 3.678582 2.965694 6.387471 2.407109 1.449370 13 C 5.018359 2.372616 4.138709 2.419683 2.918533 14 C 3.914823 4.097767 6.384721 2.816572 5.027792 15 C 1.750979 4.146209 7.836773 3.025238 4.303878 16 C 5.229271 1.352947 3.591444 3.737818 3.479066 17 C 6.258917 3.616660 3.612673 2.746317 3.665109 18 C 2.538604 6.256232 9.976334 4.400459 5.650580 19 C 6.534729 2.334411 2.344908 4.868025 4.520329 20 C 7.403110 4.111385 2.355371 4.135444 4.665735 21 C 5.964796 3.825755 6.106654 4.205487 1.342596 22 C 1.712798 6.006290 10.150642 5.143864 5.870941 23 C 7.495715 3.591082 1.340285 4.994154 5.002305 24 C 3.980036 7.634244 11.135537 5.194896 6.600561 25 C 7.080238 5.382726 6.623578 4.019440 2.089680 26 C 4.705510 8.722434 12.438943 6.562284 7.728314 27 C 4.975121 8.062799 11.078572 4.912948 6.677053 28 C 6.080240 9.997559 13.543702 7.483893 8.744201 29 C 6.293115 9.425561 12.300286 6.082525 7.826819 30 C 6.768008 10.319178 13.486203 7.282483 8.793088 31 C 8.193016 11.709388 14.746137 8.507155 10.028743 32 H 2.769512 2.338958 6.069991 3.304178 4.108872 33 H 3.282319 3.894020 7.443894 2.594079 2.073061 34 H 3.416333 2.308896 6.350339 3.354937 2.059550 35 H 4.381030 4.955900 6.941874 2.528907 5.192462 36 H 4.784492 3.910294 5.450003 3.101803 5.175999 37 H 3.818723 4.604276 7.068173 3.846536 5.940082 38 H 5.212535 4.606582 6.396430 0.977217 2.438612 39 H 6.468202 4.493900 4.498369 2.322909 3.858894 40 H 6.936081 2.570838 2.609224 5.840903 5.223010 41 H 8.358667 5.195283 2.598395 4.755251 5.460875 42 H 5.870758 3.452936 6.131434 4.880688 2.132188 43 H 2.447691 6.816113 11.109634 6.188639 6.695641 44 H 8.014265 6.384612 7.120851 4.613754 3.130897 45 H 4.437085 8.694978 12.674740 7.058828 7.975331 46 H 4.904115 7.445078 10.157023 3.985218 6.022769 47 H 6.780287 10.854195 14.536238 8.522580 9.649920 48 H 7.116439 9.904437 12.421559 6.237298 8.132029 6 7 8 9 10 6 N 0.000000 7 N 5.079976 0.000000 8 N 6.950836 2.254830 0.000000 9 N 7.611778 10.672093 12.655352 0.000000 10 C 3.229781 2.975587 4.499857 10.380272 0.000000 11 C 2.495776 4.453337 5.942894 10.049514 1.562276 12 C 3.574578 2.427979 3.608958 10.419339 1.547209 13 C 4.671885 3.426395 4.412555 11.825605 1.535079 14 C 3.025698 5.382519 7.027559 10.100173 2.553005 15 C 1.298262 4.886768 6.492473 8.871575 2.557837 16 C 5.521477 4.314181 4.691047 12.924786 2.578099 17 C 5.500736 3.712046 4.735292 12.221996 2.548123 18 C 1.377235 5.982527 7.746123 6.865745 4.440656 19 C 6.852328 5.238173 5.244139 14.222854 3.868152 20 C 6.836063 4.740795 5.281361 13.576482 3.844169 21 C 6.046240 2.198862 1.323643 12.252199 3.604863 22 C 2.314752 6.471601 7.939942 7.775679 4.816598 23 C 7.396950 5.391535 5.498163 14.496762 4.333392 24 C 2.453511 6.693326 8.587605 5.395734 5.548823 25 C 6.388817 1.323826 1.353324 11.702968 4.126947 26 C 3.743272 7.872150 9.654850 4.833073 6.837661 27 C 2.829563 6.495578 8.569919 4.834838 5.607937 28 C 4.877821 8.728244 10.576855 3.510811 7.936016 29 C 4.214724 7.504743 9.592735 3.512396 6.900090 30 C 5.071877 8.568685 10.553172 2.592168 7.968606 31 C 6.466840 9.698880 11.687635 1.163182 9.285937 32 H 3.329194 4.968715 6.100946 10.939297 2.143937 33 H 2.952013 2.731915 4.161787 9.441579 2.159877 34 H 4.056681 3.303020 3.920192 11.102781 2.194002 35 H 2.795888 5.287970 7.172566 9.316297 2.830224 36 H 4.063329 5.509540 6.985021 11.064713 2.767603 37 H 3.259276 6.386816 7.986999 10.143913 3.502129 38 H 3.782807 1.921698 4.055781 9.709587 1.934152 39 H 5.273881 3.558380 4.968815 11.521475 2.707977 40 H 7.583596 6.073732 5.798793 15.061230 4.731098 41 H 7.578566 5.317263 5.868990 13.988024 4.713719 42 H 6.399154 3.228082 2.152032 12.860942 4.014190 43 H 3.358581 7.331077 8.681465 7.747350 5.836090 44 H 7.091743 2.103181 2.149777 11.860068 4.961107 45 H 4.106731 8.284825 9.910772 5.634169 7.130499 46 H 2.448296 5.753375 7.910937 5.654775 4.825225 47 H 5.844543 9.677428 11.449450 3.492288 8.915582 48 H 4.844052 7.641691 9.789890 3.495270 7.226198 11 12 13 14 15 11 C 0.000000 12 C 2.546385 0.000000 13 C 2.526252 2.530375 0.000000 14 C 1.531129 3.904867 3.073633 0.000000 15 C 1.505616 2.906713 3.874418 2.487159 0.000000 16 C 3.160031 3.104063 1.395679 3.825446 4.489679 17 C 3.570579 3.640926 1.397063 3.630632 4.919885 18 C 3.675288 4.446466 5.911372 4.279114 2.220715 19 C 4.439846 4.407247 2.451770 4.844407 5.827607 20 C 4.745040 4.807176 2.442506 4.685435 6.172427 21 C 4.908099 2.534595 3.629750 6.126892 5.435342 22 C 3.914596 4.583098 6.195874 4.756179 2.439130 23 C 5.072887 5.091049 2.798435 5.183179 6.530107 24 C 4.940420 5.565532 7.047554 5.331743 3.584009 25 C 5.644194 3.477904 4.238067 6.573174 6.146087 26 C 6.170910 6.705006 8.343287 6.605786 4.730952 27 C 5.220080 5.813378 7.060460 5.378239 4.120941 28 C 7.362287 7.831556 9.446667 7.681187 5.978290 29 C 6.582402 7.080322 8.330305 6.649993 5.506546 30 C 7.544778 8.000977 9.446714 7.705834 6.308180 31 C 8.919281 9.322529 10.745784 9.012075 7.718867 32 H 1.094379 2.818499 2.631254 2.151232 2.108025 33 H 2.796025 1.093041 3.466411 4.145659 2.574712 34 H 2.766311 1.089907 2.829657 4.236382 3.125087 35 H 2.165801 4.183922 3.546034 1.090901 2.744535 36 H 2.172318 4.240636 2.700626 1.093005 3.442405 37 H 2.164558 4.702953 4.014294 1.093151 2.718760 38 H 3.221860 2.408429 2.737237 3.782148 3.749064 39 H 3.759392 3.872801 2.130145 3.641839 4.946924 40 H 5.150345 5.091859 3.427670 5.620831 6.467263 41 H 5.628780 5.714743 3.427706 5.391876 7.030579 42 H 5.100149 2.874773 3.936902 6.405764 5.621051 43 H 4.949001 5.461571 7.197608 5.796581 3.499209 44 H 6.491320 4.460875 5.036625 7.288009 6.982549 45 H 6.358029 6.883443 8.611794 6.911921 4.861960 46 H 4.566234 5.212025 6.213775 4.618964 3.711938 47 H 8.302183 8.735009 10.431130 8.655804 6.875530 48 H 7.045347 7.510826 8.578982 6.979951 6.137027 16 17 18 19 20 16 C 0.000000 17 C 2.371526 0.000000 18 C 6.644071 6.823095 0.000000 19 C 1.385253 2.783473 8.003242 0.000000 20 C 2.758769 1.391618 8.157587 2.425242 0.000000 21 C 3.770267 4.311038 6.818571 4.533227 4.998751 22 C 6.660344 7.299681 1.373646 8.012493 8.564836 23 C 2.368916 2.386621 8.652432 1.387222 1.386373 24 C 7.918399 7.803595 1.470249 9.269785 9.172146 25 C 4.904398 4.348914 7.243937 5.578411 5.082735 26 C 9.131637 9.162431 2.511224 10.497158 10.527569 27 C 8.117660 7.583835 2.481624 9.419679 8.955526 28 C 10.327089 10.156703 3.780514 11.685218 11.534888 29 C 9.438599 8.752329 3.761631 10.723558 10.113655 30 C 10.470870 9.979052 4.273605 11.794262 11.353199 31 C 11.816225 11.196691 5.702570 13.125205 12.561149 32 H 2.738062 3.851321 4.308446 3.967548 4.818023 33 H 4.139290 4.493133 3.619921 5.471800 5.749914 34 H 2.892964 4.125139 4.783606 4.170600 5.120129 35 H 4.559796 3.845244 4.092831 5.579100 4.996226 36 H 3.363080 3.002973 5.345929 4.144380 3.845363 37 H 4.539044 4.631452 4.296988 5.500224 5.576050 38 H 4.025114 2.908295 4.930857 5.081402 4.228672 39 H 3.351837 1.084128 6.615845 3.867531 2.149081 40 H 2.153127 3.866827 8.653624 1.083408 3.411366 41 H 3.842821 2.165866 8.927143 3.400997 1.084135 42 H 3.700488 4.802171 7.092786 4.391365 5.369200 43 H 7.578763 8.339251 2.219803 8.919986 9.590970 44 H 5.791657 4.900420 7.947960 6.362160 5.541116 45 H 9.255607 9.554585 2.745005 10.623483 10.893811 46 H 7.354259 6.623434 2.668205 8.611455 7.983692 47 H 11.258846 11.187103 4.656447 12.625716 12.564010 48 H 9.777672 8.834069 4.629258 11.008015 10.162307 21 22 23 24 25 21 C 0.000000 22 C 6.874908 0.000000 23 C 5.073911 8.852350 0.000000 24 C 7.805707 2.539283 9.806769 0.000000 25 C 2.089699 7.663419 5.632733 7.930038 0.000000 26 C 8.859396 3.029416 11.109074 1.403337 9.057840 27 C 7.953849 3.775830 9.765462 1.402922 7.721270 28 C 9.891775 4.412645 12.213508 2.425534 9.876136 29 C 9.086646 4.958296 10.999938 2.426018 8.661316 30 C 9.999829 5.220141 12.169939 2.803568 9.700247 31 C 11.223298 6.625483 13.440470 4.232552 10.773113 32 H 4.949280 4.213444 4.838947 5.688358 6.038126 33 H 3.201578 3.824335 6.133150 4.642394 3.870286 34 H 2.647968 4.606195 5.111502 6.044687 4.137103 35 H 6.404471 4.865944 5.735014 4.895293 6.522310 36 H 6.152830 5.780692 4.322776 6.395609 6.580278 37 H 7.008653 4.632746 5.936667 5.357250 7.591930 38 H 3.679321 5.669243 5.131089 5.618933 3.143178 39 H 4.693526 7.283491 3.373834 7.427232 4.289232 40 H 5.044302 8.511968 2.162412 9.984010 6.326179 41 H 5.783636 9.437895 2.144964 9.845726 5.550124 42 H 1.081161 6.942301 5.168292 8.195649 3.149287 43 H 7.611472 1.080621 9.823475 2.948909 8.469599 44 H 3.135236 8.482309 6.224186 8.492669 1.081407 45 H 9.023349 2.733554 11.353367 2.164835 9.449272 46 H 7.340065 4.038973 8.859408 2.146576 6.999558 47 H 10.750517 5.073406 13.204361 3.408827 10.795630 48 H 9.404094 5.899882 11.152508 3.409493 8.750114 26 27 28 29 30 26 C 0.000000 27 C 2.414608 0.000000 28 C 1.385055 2.789019 0.000000 29 C 2.789388 1.385937 2.426918 0.000000 30 C 2.412598 2.412262 1.402991 1.401899 0.000000 31 C 3.718552 3.719449 2.452948 2.453509 1.428986 32 H 6.808953 6.140776 8.076734 7.519926 8.393336 33 H 5.728822 4.943547 6.828143 6.181823 7.028587 34 H 7.076697 6.497954 8.294359 7.804993 8.621700 35 H 6.229881 4.687492 7.170708 5.873706 7.023217 36 H 7.687366 6.365589 8.746774 7.605607 8.716494 37 H 6.512260 5.554539 7.610911 6.805617 7.744177 38 H 6.946747 5.266871 7.799609 6.342323 7.541278 39 H 8.815671 7.028116 9.702095 8.104180 9.390617 40 H 11.152417 10.242563 12.389438 11.573859 12.588456 41 H 11.226326 9.498965 12.160979 10.579373 11.871767 42 H 9.180467 8.505843 10.293429 9.694660 10.532813 43 H 2.922938 4.321644 4.258702 5.322487 5.301496 44 H 9.619316 8.133072 10.325253 8.950597 10.022701 45 H 1.085006 3.404472 2.130885 3.874289 3.389213 46 H 3.393067 1.084192 3.873131 2.148080 3.398847 47 H 2.147284 3.873779 1.084772 3.409384 2.158911 48 H 3.874263 2.148497 3.409544 1.084885 2.157827 31 32 33 34 35 31 C 0.000000 32 H 9.793773 0.000000 33 H 8.345467 3.257421 0.000000 34 H 9.982427 2.608865 1.779629 0.000000 35 H 8.265294 3.059513 4.254225 4.743392 0.000000 36 H 9.995918 2.498913 4.714062 4.530648 1.776342 37 H 9.053827 2.476552 4.852218 4.878202 1.774363 38 H 8.707815 4.034371 2.593778 3.459724 3.483272 39 H 10.539537 4.309455 4.529469 4.583213 3.537245 40 H 13.946150 4.494187 6.149514 4.651381 6.450491 41 H 13.016894 5.796884 6.603521 6.120424 5.556386 42 H 11.802594 4.912705 3.585751 2.548642 6.840019 43 H 6.636234 5.146589 4.665654 5.388235 5.922386 44 H 10.997903 6.969462 4.764576 5.189254 7.117693 45 H 4.581869 6.841272 5.926751 7.093161 6.695929 46 H 4.598646 5.572720 4.461512 5.994593 3.828802 47 H 2.674777 8.954816 7.713886 9.132289 8.190629 48 H 2.675865 8.048977 6.676169 8.331068 6.089857 36 37 38 39 40 36 H 0.000000 37 H 1.772614 0.000000 38 H 3.984896 4.817197 0.000000 39 H 3.154232 4.699007 2.421620 0.000000 40 H 4.949635 6.147060 6.059225 4.950847 0.000000 41 H 4.513240 6.281169 4.778075 2.500329 4.299671 42 H 6.419609 7.185818 4.509910 5.360341 4.683586 43 H 6.816170 5.593433 6.664239 8.344568 9.351224 44 H 7.264128 8.337935 3.667792 4.675767 7.144915 45 H 7.998568 6.725427 7.470202 9.319827 11.189669 46 H 5.534036 4.941527 4.360878 6.011297 9.486982 47 H 9.732864 8.525175 8.828262 10.759153 13.291895 48 H 7.851067 7.218195 6.431786 8.079815 11.916351 41 42 43 44 45 41 H 0.000000 42 H 6.243555 0.000000 43 H 10.483246 7.606193 0.000000 44 H 5.820089 4.166182 9.290548 0.000000 45 H 11.664058 9.221507 2.261764 10.093590 0.000000 46 H 8.480566 7.956727 4.791692 7.386446 4.296980 47 H 13.211836 11.104557 4.708508 11.251782 2.453936 48 H 10.523789 10.101929 6.344111 8.919744 4.959138 46 47 48 46 H 0.000000 47 H 4.957899 0.000000 48 H 2.481295 4.304884 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739785 0.0625468 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5465534800 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000019 -0.000067 0.000001 Rot= 1.000000 -0.000028 -0.000003 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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1357. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1357. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3156 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531392 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 -0.000017394 -0.000000938 -0.000033440 2 9 -0.000000276 0.000000091 -0.000002942 3 9 -0.000005951 -0.000000132 0.000001375 4 8 0.000011480 0.000003012 -0.000008507 5 7 0.000002003 0.000005456 0.000033949 6 7 0.000012747 0.000001077 0.000009201 7 7 0.000005798 0.000001675 -0.000013347 8 7 0.000013395 -0.000019310 -0.000013436 9 7 -0.000018241 0.000002159 0.000006952 10 6 -0.000003737 -0.000019894 0.000025978 11 6 -0.000002412 0.000009191 -0.000009888 12 6 -0.000005714 -0.000000035 -0.000014421 13 6 -0.000005941 0.000007977 -0.000043372 14 6 -0.000000734 -0.000009326 -0.000011624 15 6 0.000004524 -0.000004740 0.000035470 16 6 -0.000009909 -0.000008413 0.000028410 17 6 0.000009549 0.000004447 0.000012536 18 6 -0.000023039 -0.000000479 -0.000012414 19 6 0.000004213 0.000001244 0.000002084 20 6 -0.000020912 -0.000004877 0.000007121 21 6 -0.000000469 -0.000012740 -0.000004866 22 6 0.000015999 -0.000002333 0.000010171 23 6 0.000018067 0.000008450 -0.000014215 24 6 0.000010729 -0.000001161 -0.000000329 25 6 -0.000013994 0.000016582 0.000018143 26 6 0.000011602 0.000006834 -0.000010120 27 6 -0.000004144 0.000001513 -0.000013431 28 6 -0.000023523 -0.000007550 0.000006741 29 6 0.000002797 -0.000003262 0.000017534 30 6 -0.000000166 0.000009073 -0.000011188 31 6 0.000022947 -0.000002761 -0.000010495 32 1 0.000007148 -0.000003765 0.000002770 33 1 0.000000494 -0.000000917 -0.000003753 34 1 -0.000001362 -0.000002293 0.000005303 35 1 -0.000001019 0.000004615 0.000001564 36 1 -0.000000660 0.000002916 -0.000001829 37 1 -0.000002155 0.000000706 -0.000003510 38 1 -0.000001291 0.000008957 0.000000362 39 1 0.000004138 0.000001696 0.000003035 40 1 0.000000499 -0.000002140 0.000000598 41 1 -0.000000423 0.000002944 0.000000579 42 1 -0.000001667 0.000006994 0.000008405 43 1 0.000004008 -0.000003348 -0.000004004 44 1 -0.000000405 0.000001703 0.000003577 45 1 0.000000070 -0.000003254 0.000003855 46 1 0.000000718 0.000001173 0.000000169 47 1 0.000004272 -0.000000625 0.000000553 48 1 -0.000001658 0.000003809 -0.000005304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043372 RMS 0.000010831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027181 RMS 0.000005090 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= -2.75D-08 DEPred=-2.77D-08 R= 9.93D-01 Trust test= 9.93D-01 RLast= 3.41D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00093 0.00307 0.00358 0.00425 0.00736 Eigenvalues --- 0.00773 0.00987 0.01276 0.01494 0.01670 Eigenvalues --- 0.01725 0.01790 0.01910 0.01985 0.02048 Eigenvalues --- 0.02063 0.02126 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 --- 0.02410 0.02500 0.02550 0.02886 0.03082 Eigenvalues --- 0.03863 0.04846 0.04961 0.05322 0.05599 Eigenvalues --- 0.05681 0.05728 0.05801 0.05846 0.06546 Eigenvalues --- 0.06801 0.08126 0.08446 0.09362 0.12817 Eigenvalues --- 0.14616 0.15930 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16003 0.16004 0.16010 Eigenvalues --- 0.16056 0.16093 0.16199 0.16511 0.17101 Eigenvalues --- 0.17767 0.18865 0.19877 0.21984 0.22335 Eigenvalues --- 0.22669 0.23355 0.23595 0.23869 0.24135 Eigenvalues --- 0.24362 0.24689 0.24824 0.24994 0.25004 Eigenvalues --- 0.25113 0.25406 0.25793 0.25832 0.26400 Eigenvalues --- 0.26953 0.27641 0.28970 0.29404 0.31127 Eigenvalues --- 0.31578 0.32979 0.33736 0.34012 0.34437 Eigenvalues --- 0.34472 0.34494 0.34616 0.34788 0.35073 Eigenvalues --- 0.35386 0.35400 0.35460 0.35493 0.35512 Eigenvalues --- 0.35558 0.35611 0.35869 0.35935 0.36187 Eigenvalues --- 0.36402 0.41161 0.41575 0.41670 0.42380 Eigenvalues --- 0.42880 0.43290 0.45051 0.45502 0.46297 Eigenvalues --- 0.46626 0.46896 0.47443 0.47519 0.47527 Eigenvalues --- 0.48142 0.48350 0.49334 0.51156 0.52605 Eigenvalues --- 0.53033 0.55177 0.56461 0.59372 0.61626 Eigenvalues --- 0.63025 0.65213 1.26813 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-3.80352666D-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: 1.61814 -0.45369 -0.16445 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00066844 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30887 -0.00003 0.00004 -0.00007 -0.00002 3.30885 R2 3.23672 0.00001 -0.00002 0.00002 0.00001 3.23672 R3 2.55670 -0.00000 0.00001 -0.00001 0.00000 2.55670 R4 2.53277 0.00001 0.00001 0.00001 0.00002 2.53279 R5 2.65500 0.00002 -0.00002 0.00003 0.00001 2.65501 R6 1.84667 0.00001 -0.00001 0.00001 0.00000 1.84667 R7 2.55334 0.00002 -0.00001 0.00002 0.00002 2.55336 R8 2.73891 -0.00000 0.00000 -0.00001 -0.00000 2.73891 R9 2.53714 -0.00001 -0.00001 -0.00001 -0.00001 2.53713 R10 2.45336 0.00000 -0.00002 0.00001 -0.00001 2.45335 R11 2.60260 -0.00002 0.00002 -0.00003 -0.00001 2.60259 R12 2.50167 0.00001 -0.00001 0.00001 0.00000 2.50167 R13 2.50132 -0.00001 0.00000 -0.00000 -0.00000 2.50132 R14 2.55741 -0.00002 0.00001 -0.00002 -0.00001 2.55740 R15 2.19810 -0.00002 -0.00000 -0.00001 -0.00001 2.19809 R16 2.95227 -0.00000 -0.00001 -0.00001 -0.00002 2.95226 R17 2.92380 -0.00000 -0.00001 -0.00002 -0.00002 2.92378 R18 2.90088 0.00001 -0.00000 0.00000 0.00000 2.90088 R19 2.89341 0.00001 -0.00000 0.00001 0.00001 2.89342 R20 2.84520 0.00000 -0.00001 0.00001 -0.00000 2.84520 R21 2.06808 0.00000 0.00000 0.00000 0.00001 2.06808 R22 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R23 2.05963 0.00000 0.00000 0.00001 0.00001 2.05964 R24 2.63745 0.00002 -0.00002 0.00003 0.00000 2.63745 R25 2.64007 -0.00001 0.00001 -0.00003 -0.00001 2.64006 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 R27 2.06548 0.00000 0.00001 -0.00000 0.00001 2.06548 R28 2.06576 -0.00000 0.00000 -0.00000 0.00000 2.06576 R29 2.61775 -0.00001 0.00002 -0.00001 0.00001 2.61776 R30 2.62978 0.00001 -0.00001 0.00002 0.00000 2.62978 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59581 0.00000 -0.00001 0.00001 0.00001 2.59582 R33 2.77837 0.00001 -0.00001 0.00001 0.00000 2.77837 R34 2.62147 0.00001 -0.00002 0.00001 -0.00001 2.62146 R35 2.04735 0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61986 -0.00001 0.00001 -0.00002 -0.00001 2.61986 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 2.65192 -0.00000 -0.00000 0.00000 -0.00000 2.65192 R41 2.65114 0.00000 -0.00001 0.00000 -0.00001 2.65113 R42 2.04356 0.00000 0.00000 0.00000 0.00000 2.04356 R43 2.61737 -0.00001 0.00000 -0.00002 -0.00001 2.61736 R44 2.05036 0.00001 0.00000 0.00001 0.00001 2.05037 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61905 R46 2.04883 -0.00000 0.00000 -0.00000 0.00000 2.04883 R47 2.65127 0.00001 -0.00001 0.00001 -0.00000 2.65127 R48 2.04992 0.00000 -0.00000 0.00001 0.00000 2.04993 R49 2.64921 -0.00000 -0.00000 -0.00001 -0.00001 2.64920 R50 2.05013 0.00001 -0.00000 0.00001 0.00000 2.05014 R51 2.70039 0.00000 0.00001 0.00000 0.00001 2.70041 A1 1.56242 0.00000 -0.00001 0.00001 0.00000 1.56242 A2 1.87102 0.00000 0.00006 -0.00000 0.00006 1.87108 A3 2.09746 -0.00000 -0.00003 -0.00002 -0.00004 2.09742 A4 1.90987 -0.00000 0.00001 -0.00001 -0.00000 1.90986 A5 2.27542 0.00000 0.00002 0.00002 0.00004 2.27546 A6 1.95770 0.00000 0.00002 -0.00001 0.00001 1.95771 A7 1.79305 -0.00000 0.00001 0.00000 0.00001 1.79306 A8 1.79122 0.00002 0.00000 0.00002 0.00002 1.79125 A9 1.87341 -0.00000 0.00002 0.00000 0.00002 1.87344 A10 1.90508 -0.00000 0.00004 -0.00005 -0.00001 1.90507 A11 1.93202 0.00000 -0.00001 -0.00002 -0.00003 1.93200 A12 1.91900 0.00001 -0.00002 0.00005 0.00003 1.91903 A13 1.90753 0.00000 -0.00001 0.00003 0.00001 1.90755 A14 1.92610 -0.00001 -0.00002 -0.00002 -0.00004 1.92606 A15 1.94142 -0.00001 -0.00000 -0.00003 -0.00003 1.94139 A16 1.97148 0.00000 0.00002 0.00001 0.00003 1.97151 A17 1.85479 0.00000 0.00000 0.00003 0.00003 1.85482 A18 1.91936 0.00001 0.00000 0.00002 0.00002 1.91938 A19 1.90074 0.00000 -0.00002 0.00000 -0.00002 1.90072 A20 1.87250 -0.00001 -0.00001 -0.00004 -0.00004 1.87245 A21 1.94732 -0.00000 0.00002 -0.00004 -0.00002 1.94730 A22 1.89262 0.00000 -0.00003 -0.00000 -0.00003 1.89259 A23 1.87727 -0.00000 0.00002 0.00001 0.00003 1.87730 A24 1.89469 -0.00000 0.00003 -0.00002 0.00001 1.89470 A25 1.94471 0.00000 -0.00003 0.00003 -0.00000 1.94471 A26 1.90629 0.00000 -0.00001 0.00002 0.00001 1.90630 A27 2.14911 -0.00001 0.00003 -0.00004 -0.00001 2.14910 A28 2.10522 0.00001 -0.00002 0.00001 -0.00000 2.10522 A29 2.02884 0.00001 -0.00001 0.00002 0.00001 2.02885 A30 1.92423 -0.00001 0.00000 -0.00002 -0.00002 1.92421 A31 1.93107 -0.00000 0.00001 -0.00002 -0.00000 1.93107 A32 1.92020 0.00000 0.00001 0.00001 0.00002 1.92022 A33 1.89987 0.00000 -0.00001 0.00000 -0.00000 1.89987 A34 1.89657 0.00000 -0.00002 0.00002 0.00000 1.89658 A35 1.89116 0.00000 -0.00001 0.00001 0.00000 1.89116 A36 1.98153 0.00000 -0.00001 0.00001 0.00000 1.98153 A37 2.10892 0.00000 -0.00003 -0.00000 -0.00004 2.10888 A38 2.19238 -0.00000 0.00005 -0.00001 0.00003 2.19242 A39 2.08301 0.00000 0.00000 0.00001 0.00001 2.08302 A40 2.04155 0.00001 -0.00001 0.00002 0.00000 2.04155 A41 2.15863 -0.00001 0.00001 -0.00002 -0.00001 2.15862 A42 2.13445 -0.00000 0.00000 -0.00001 -0.00001 2.13444 A43 2.05511 -0.00000 -0.00000 -0.00001 -0.00001 2.05510 A44 2.09360 0.00001 -0.00000 0.00002 0.00002 2.09362 A45 1.99995 0.00000 -0.00002 0.00001 -0.00001 1.99994 A46 2.07636 -0.00000 -0.00001 -0.00001 -0.00002 2.07635 A47 2.20686 -0.00000 0.00004 -0.00000 0.00003 2.20689 A48 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04894 A49 2.11081 -0.00000 -0.00002 -0.00000 -0.00002 2.11079 A50 2.12343 0.00000 0.00002 0.00000 0.00002 2.12345 A51 2.06708 -0.00000 0.00001 -0.00001 -0.00000 2.06708 A52 2.12152 0.00000 -0.00000 0.00000 -0.00000 2.12152 A53 2.09458 0.00000 -0.00000 0.00001 0.00000 2.09458 A54 1.92779 -0.00000 -0.00001 -0.00000 -0.00001 1.92778 A55 2.14413 0.00001 -0.00001 0.00004 0.00003 2.14416 A56 2.21125 -0.00001 0.00002 -0.00003 -0.00002 2.21123 A57 1.92315 -0.00001 0.00002 -0.00003 -0.00000 1.92315 A58 2.10657 0.00001 -0.00003 0.00002 -0.00000 2.10656 A59 2.25346 0.00000 0.00001 0.00000 0.00001 2.25346 A60 2.06929 -0.00001 0.00001 -0.00002 -0.00000 2.06929 A61 2.08548 0.00000 -0.00001 0.00000 -0.00001 2.08548 A62 2.12841 0.00001 -0.00001 0.00002 0.00001 2.12842 A63 2.12603 -0.00000 0.00002 -0.00000 0.00002 2.12605 A64 2.08490 0.00000 -0.00000 -0.00000 -0.00001 2.08490 A65 2.07225 0.00000 -0.00002 0.00000 -0.00002 2.07224 A66 2.00281 -0.00001 -0.00001 -0.00001 -0.00002 2.00279 A67 2.12279 0.00000 0.00002 0.00000 0.00002 2.12281 A68 2.15757 0.00000 -0.00001 0.00001 -0.00000 2.15757 A69 2.10985 0.00000 0.00001 0.00000 0.00001 2.10985 A70 2.10096 -0.00000 0.00002 -0.00000 0.00002 2.10099 A71 2.07235 0.00000 -0.00003 0.00000 -0.00003 2.07233 A72 2.10996 -0.00000 0.00002 -0.00001 0.00000 2.10997 A73 2.07292 0.00000 -0.00001 0.00001 -0.00000 2.07292 A74 2.10030 0.00000 -0.00001 0.00001 -0.00000 2.10029 A75 2.09162 0.00000 0.00001 0.00001 0.00002 2.09164 A76 2.09949 -0.00000 -0.00001 0.00000 -0.00001 2.09949 A77 2.09207 -0.00000 0.00000 -0.00001 -0.00001 2.09206 A78 2.09140 0.00001 -0.00000 0.00002 0.00002 2.09142 A79 2.10003 -0.00000 0.00000 -0.00002 -0.00001 2.10002 A80 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09174 A81 2.09128 -0.00001 -0.00001 -0.00001 -0.00003 2.09125 A82 2.09489 0.00000 0.00001 0.00001 0.00002 2.09491 A83 2.09702 0.00000 0.00000 0.00000 0.00001 2.09703 A84 3.14095 0.00000 -0.00001 0.00002 0.00002 3.14097 A85 3.14136 -0.00001 0.00012 -0.00017 -0.00005 3.14131 D1 0.00659 0.00000 -0.00004 0.00006 0.00002 0.00661 D2 3.12110 0.00000 -0.00002 0.00001 -0.00001 3.12108 D3 -0.00432 -0.00000 0.00005 -0.00003 0.00002 -0.00430 D4 3.13290 0.00000 0.00014 -0.00000 0.00013 3.13304 D5 -2.79783 -0.00000 0.00041 -0.00004 0.00037 -2.79745 D6 -0.71857 0.00000 0.00042 0.00000 0.00042 -0.71815 D7 1.40480 -0.00000 0.00042 -0.00006 0.00036 1.40516 D8 3.11257 -0.00000 0.00005 -0.00017 -0.00012 3.11245 D9 -0.00057 0.00000 -0.00002 0.00004 0.00002 -0.00055 D10 -0.98560 0.00000 -0.00020 0.00004 -0.00016 -0.98577 D11 1.10026 0.00000 -0.00018 -0.00000 -0.00018 1.10007 D12 -3.12338 0.00000 -0.00019 0.00002 -0.00017 -3.12355 D13 2.12077 -0.00000 -0.00012 -0.00022 -0.00034 2.12043 D14 -2.07656 -0.00000 -0.00010 -0.00026 -0.00036 -2.07692 D15 -0.01701 -0.00000 -0.00011 -0.00024 -0.00035 -0.01736 D16 -0.00451 0.00000 -0.00004 0.00007 0.00002 -0.00449 D17 -3.13940 0.00000 -0.00002 0.00002 -0.00000 -3.13940 D18 -3.11382 0.00001 -0.00012 0.00030 0.00019 -3.11363 D19 0.03448 0.00001 -0.00009 0.00025 0.00016 0.03464 D20 -0.00688 -0.00000 0.00001 -0.00007 -0.00005 -0.00694 D21 -3.11986 -0.00000 -0.00001 -0.00002 -0.00002 -3.11988 D22 0.00350 0.00000 0.00003 0.00004 0.00007 0.00357 D23 -3.13406 0.00000 -0.00006 0.00003 -0.00003 -3.13409 D24 0.00553 -0.00000 0.00007 -0.00014 -0.00007 0.00547 D25 -3.14094 0.00000 -0.00002 0.00002 0.00000 -3.14094 D26 0.00732 -0.00000 0.00008 -0.00014 -0.00006 0.00726 D27 -3.14130 -0.00000 0.00005 -0.00009 -0.00003 -3.14133 D28 -0.00815 0.00000 -0.00010 0.00018 0.00008 -0.00807 D29 3.13844 0.00000 -0.00001 0.00002 0.00001 3.13845 D30 -0.91597 -0.00000 0.00004 0.00010 0.00014 -0.91583 D31 1.25229 0.00000 0.00005 0.00012 0.00017 1.25246 D32 -2.98231 -0.00000 0.00005 0.00010 0.00015 -2.98216 D33 -2.98626 -0.00000 -0.00001 0.00012 0.00011 -2.98615 D34 -0.81800 0.00000 0.00000 0.00014 0.00014 -0.81786 D35 1.23058 0.00000 0.00001 0.00012 0.00012 1.23071 D36 1.18024 0.00000 0.00003 0.00010 0.00013 1.18037 D37 -2.93468 0.00000 0.00004 0.00011 0.00016 -2.93453 D38 -0.88610 0.00000 0.00005 0.00009 0.00014 -0.88596 D39 1.16032 0.00000 -0.00020 0.00011 -0.00009 1.16023 D40 -0.92431 0.00000 -0.00019 0.00014 -0.00005 -0.92436 D41 -3.02426 -0.00000 -0.00018 0.00012 -0.00007 -3.02432 D42 -3.07216 -0.00000 -0.00016 0.00012 -0.00004 -3.07221 D43 1.12639 0.00000 -0.00016 0.00015 -0.00000 1.12639 D44 -0.97355 -0.00000 -0.00015 0.00013 -0.00002 -0.97357 D45 -0.96664 0.00000 -0.00020 0.00017 -0.00003 -0.96667 D46 -3.05127 0.00000 -0.00020 0.00021 0.00001 -3.05126 D47 1.13197 0.00000 -0.00019 0.00018 -0.00001 1.13197 D48 -3.09440 0.00000 -0.00017 0.00012 -0.00005 -3.09445 D49 0.05347 0.00000 -0.00018 0.00008 -0.00011 0.05337 D50 1.12893 0.00000 -0.00018 0.00011 -0.00007 1.12886 D51 -2.00638 0.00000 -0.00019 0.00006 -0.00013 -2.00651 D52 -0.98344 -0.00000 -0.00014 0.00004 -0.00010 -0.98354 D53 2.16443 -0.00001 -0.00015 -0.00001 -0.00016 2.16428 D54 1.12645 -0.00000 -0.00012 0.00011 -0.00002 1.12644 D55 -0.97613 0.00000 -0.00013 0.00013 0.00000 -0.97613 D56 -3.06524 0.00000 -0.00014 0.00012 -0.00001 -3.06525 D57 -1.07101 -0.00000 -0.00015 0.00009 -0.00005 -1.07106 D58 3.10960 -0.00000 -0.00015 0.00011 -0.00004 3.10956 D59 1.02049 -0.00000 -0.00016 0.00011 -0.00005 1.02044 D60 -3.11826 0.00000 -0.00013 0.00013 -0.00000 -3.11826 D61 1.06234 0.00000 -0.00013 0.00015 0.00002 1.06236 D62 -1.02676 0.00000 -0.00014 0.00014 0.00000 -1.02676 D63 1.93500 0.00000 0.00023 0.00008 0.00031 1.93531 D64 -1.23715 0.00000 0.00025 0.00003 0.00028 -1.23687 D65 -2.16790 -0.00000 0.00024 0.00007 0.00032 -2.16758 D66 0.94314 -0.00000 0.00027 0.00002 0.00028 0.94343 D67 -0.10314 0.00000 0.00022 0.00006 0.00028 -0.10286 D68 3.00790 -0.00000 0.00024 0.00001 0.00025 3.00815 D69 0.00007 -0.00000 0.00001 -0.00004 -0.00003 0.00004 D70 -3.14063 -0.00000 -0.00001 -0.00003 -0.00003 -3.14066 D71 3.13563 0.00000 0.00002 0.00000 0.00003 3.13566 D72 -0.00506 0.00000 0.00001 0.00002 0.00002 -0.00504 D73 3.14000 0.00000 0.00000 0.00003 0.00003 3.14004 D74 0.00696 0.00000 -0.00001 0.00005 0.00004 0.00700 D75 0.00428 -0.00000 -0.00001 -0.00001 -0.00002 0.00425 D76 -3.12876 -0.00000 -0.00002 0.00000 -0.00002 -3.12878 D77 -3.13854 -0.00000 -0.00001 -0.00000 -0.00001 -3.13855 D78 0.00314 -0.00000 -0.00001 -0.00001 -0.00001 0.00312 D79 0.00217 -0.00000 0.00000 -0.00002 -0.00001 0.00216 D80 -3.13934 -0.00000 0.00001 -0.00002 -0.00001 -3.13935 D81 -0.00074 0.00000 0.00001 0.00000 0.00001 -0.00073 D82 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00002 -0.00001 0.00000 3.13212 D84 -0.00830 -0.00000 0.00001 -0.00001 -0.00000 -0.00830 D85 0.00152 0.00000 -0.00006 0.00000 -0.00006 0.00147 D86 -3.13522 -0.00000 -0.00015 -0.00003 -0.00018 -3.13540 D87 3.13873 0.00000 0.00004 0.00002 0.00006 3.13878 D88 0.00198 -0.00000 -0.00006 -0.00001 -0.00007 0.00191 D89 -3.04669 -0.00000 -0.00112 -0.00009 -0.00121 -3.04790 D90 0.09548 -0.00000 -0.00111 -0.00009 -0.00120 0.09428 D91 0.09947 -0.00000 -0.00122 -0.00011 -0.00133 0.09814 D92 -3.04155 -0.00000 -0.00121 -0.00011 -0.00132 -3.04287 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00001 0.00001 -0.00000 0.00174 D95 -0.00004 0.00000 -0.00000 0.00001 0.00000 -0.00004 D96 -3.13993 0.00000 -0.00001 0.00001 -0.00000 -3.13994 D97 3.14089 -0.00000 -0.00001 0.00001 -0.00000 3.14088 D98 -0.00242 -0.00000 0.00000 0.00000 0.00000 -0.00242 D99 -0.00187 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13801 0.00000 0.00001 -0.00000 0.00001 3.13802 D101 -3.13656 0.00000 -0.00006 0.00000 -0.00006 -3.13662 D102 0.01238 -0.00000 -0.00015 0.00000 -0.00014 0.01224 D103 0.00447 -0.00000 -0.00008 0.00000 -0.00007 0.00440 D104 -3.12978 -0.00000 -0.00016 0.00001 -0.00015 -3.12993 D105 3.13745 -0.00000 0.00005 -0.00000 0.00005 3.13750 D106 -0.00215 -0.00000 0.00005 -0.00000 0.00004 -0.00210 D107 -0.00359 0.00000 0.00006 -0.00001 0.00006 -0.00353 D108 3.14000 0.00000 0.00006 -0.00001 0.00005 3.14006 D109 -0.00230 0.00000 0.00004 -0.00000 0.00004 -0.00227 D110 -3.14039 -0.00000 -0.00001 -0.00000 -0.00001 -3.14040 D111 3.13206 0.00000 0.00012 -0.00000 0.00012 3.13218 D112 -0.00602 0.00000 0.00008 -0.00000 0.00007 -0.00595 D113 0.00056 0.00000 -0.00001 0.00000 -0.00001 0.00055 D114 -3.13981 -0.00000 -0.00002 -0.00000 -0.00002 -3.13983 D115 3.14013 0.00000 -0.00001 0.00000 -0.00000 3.14012 D116 -0.00025 -0.00000 -0.00002 0.00000 -0.00001 -0.00027 D117 -0.00080 0.00000 0.00001 -0.00000 0.00001 -0.00079 D118 -3.14102 0.00000 -0.00001 0.00000 -0.00001 -3.14103 D119 3.13730 0.00000 0.00006 -0.00000 0.00006 3.13735 D120 -0.00292 0.00000 0.00003 0.00000 0.00004 -0.00289 D121 0.00167 -0.00000 -0.00003 0.00000 -0.00003 0.00164 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14114 -0.00000 -0.00002 0.00000 -0.00002 -3.14115 D124 -0.00092 -0.00000 0.00001 0.00000 0.00001 -0.00091 Item Value Threshold Converged? Maximum Force 0.000027 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.004131 0.000006 NO RMS Displacement 0.000668 0.000004 NO Predicted change in Energy=-1.877685D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747739 -1.719681 2.572797 2 9 0 -3.568975 -1.110967 1.745531 3 9 0 -7.012305 -1.112326 -1.422499 4 8 0 -0.870907 0.268202 -1.268040 5 7 0 -2.116493 2.042343 0.708828 6 7 0 1.546214 -1.023646 0.239428 7 7 0 -1.807774 2.735747 -0.409015 8 7 0 -3.469292 3.764690 0.715622 9 7 0 8.641356 0.969890 -1.664159 10 6 0 -1.557794 -0.217348 -0.142711 11 6 0 -0.889020 -1.569573 0.263380 12 6 0 -1.426661 0.804212 1.011863 13 6 0 -3.036641 -0.462139 -0.473702 14 6 0 -0.805712 -2.527000 -0.928578 15 6 0 0.475006 -1.389839 0.874945 16 6 0 -3.968741 -0.893116 0.471482 17 6 0 -3.517782 -0.264536 -1.770323 18 6 0 2.648233 -0.973988 1.063959 19 6 0 -5.305194 -1.118521 0.185085 20 6 0 -4.850561 -0.477579 -2.109322 21 6 0 -3.108535 2.667698 1.362533 22 6 0 2.400819 -1.319744 2.370156 23 6 0 -5.723853 -0.901435 -1.119510 24 6 0 3.942718 -0.566197 0.498581 25 6 0 -2.649237 3.756602 -0.360906 26 6 0 5.124234 -0.600817 1.255004 27 6 0 4.006919 -0.128526 -0.832773 28 6 0 6.332584 -0.206645 0.704661 29 6 0 5.210527 0.267343 -1.394418 30 6 0 6.383279 0.231594 -0.627163 31 6 0 7.627934 0.638542 -1.199222 32 1 0 -1.533044 -2.012335 1.029452 33 1 0 -0.366905 1.026489 1.161015 34 1 0 -1.845213 0.412977 1.939041 35 1 0 -0.148775 -2.117035 -1.696970 36 1 0 -1.796013 -2.690822 -1.361166 37 1 0 -0.406964 -3.492371 -0.606024 38 1 0 -1.058717 1.225156 -1.330656 39 1 0 -2.811745 0.058564 -2.526931 40 1 0 -5.991350 -1.451236 0.954671 41 1 0 -5.210999 -0.320850 -3.119702 42 1 0 -3.523904 2.298474 2.289926 43 1 0 3.083864 -1.356568 3.206715 44 1 0 -2.662144 4.517569 -1.129154 45 1 0 5.107163 -0.944942 2.283856 46 1 0 3.094728 -0.102895 -1.418198 47 1 0 7.240261 -0.238351 1.297834 48 1 0 5.249271 0.605751 -2.424446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.437220 0.000000 3 F 8.749260 4.678989 0.000000 4 O 4.617761 4.273556 6.296546 0.000000 5 N 5.082424 3.623233 6.201893 2.933780 0.000000 6 N 2.562545 5.333022 8.718837 3.127907 4.799589 7 N 5.939082 4.747748 6.551486 2.775684 1.351181 8 N 7.163154 4.984243 6.396076 4.786642 2.190112 9 N 9.353864 12.847105 15.793389 9.546330 11.068538 10 C 3.866066 2.899803 5.673671 1.404969 2.478602 11 C 2.834593 3.096651 6.367566 2.392278 3.840710 12 C 3.678935 2.965752 6.387383 2.407099 1.449368 13 C 5.018376 2.372625 4.138703 2.419664 2.918473 14 C 3.914664 4.097758 6.384909 2.816494 5.027737 15 C 1.750966 4.146018 7.836778 3.025386 4.303875 16 C 5.229141 1.352949 3.591449 3.737802 3.479091 17 C 6.258978 3.616668 3.612676 2.746278 3.664900 18 C 2.538608 6.255955 9.976353 4.400637 5.650397 19 C 6.534567 2.334418 2.344908 4.868005 4.520308 20 C 7.403109 4.111390 2.355370 4.135407 4.665523 21 C 5.965290 3.825833 6.106096 4.205291 1.342589 22 C 1.712801 6.006012 10.150574 5.144145 5.871094 23 C 7.495610 3.591081 1.340293 4.994116 5.002170 24 C 3.980049 7.633949 11.135589 5.195012 6.600206 25 C 7.080659 5.382956 6.623429 4.019239 2.089696 26 C 4.705544 8.721969 12.438900 6.562214 7.727401 27 C 4.975132 8.062692 11.078761 4.913251 6.677229 28 C 6.080272 9.997104 13.543676 7.483804 8.743276 29 C 6.293134 9.425426 12.300484 6.082747 7.826844 30 C 6.768052 10.318891 13.486303 7.282533 8.792600 31 C 8.193072 11.709104 14.746254 8.507184 10.028219 32 H 2.769392 2.338856 6.069957 3.304201 4.108969 33 H 3.282836 3.894051 7.443818 2.594094 2.073039 34 H 3.416618 2.308940 6.350224 3.354936 2.059576 35 H 4.380929 4.955881 6.942105 2.528797 5.192322 36 H 4.784334 3.910358 5.450240 3.101664 5.175948 37 H 3.818464 4.604260 7.068365 3.846481 5.940067 38 H 5.212705 4.606711 6.396677 0.977218 2.438479 39 H 6.468331 4.493899 4.498384 2.322845 3.858613 40 H 6.935828 2.570825 2.609243 5.840877 5.223031 41 H 8.358697 5.195287 2.598391 4.755211 5.460613 42 H 5.871331 3.452924 6.130629 4.880524 2.132201 43 H 2.447690 6.815838 11.109542 6.188984 6.695951 44 H 8.014676 6.384870 7.120792 4.613560 3.130919 45 H 4.437148 8.694408 12.674644 7.058683 7.974070 46 H 4.904120 7.445154 10.157317 3.985790 6.023546 47 H 6.780318 10.853639 14.536151 8.522403 9.648696 48 H 7.116450 9.904407 12.421833 6.237611 8.132385 6 7 8 9 10 6 N 0.000000 7 N 5.079641 0.000000 8 N 6.950556 2.254812 0.000000 9 N 7.611758 10.671361 12.654725 0.000000 10 C 3.229708 2.975598 4.499688 10.380125 0.000000 11 C 2.495791 4.453314 5.942785 10.049494 1.562268 12 C 3.574312 2.427956 3.608952 10.418901 1.547198 13 C 4.671874 3.426482 4.412228 11.825544 1.535079 14 C 3.025866 5.382433 7.027333 10.100317 2.552979 15 C 1.298255 4.886727 6.492460 8.871563 2.557857 16 C 5.521378 4.314360 4.690864 12.924639 2.578092 17 C 5.500854 3.712006 4.734652 12.222099 2.548117 18 C 1.377231 5.982290 7.746001 6.865771 4.440633 19 C 6.852281 5.238348 5.243830 14.222778 3.868148 20 C 6.836194 4.740787 5.280630 13.576640 3.844164 21 C 6.045997 2.198862 1.323643 12.251667 3.604726 22 C 2.314741 6.471712 7.940224 7.775758 4.816678 23 C 7.396995 5.391621 5.497588 14.496818 4.333378 24 C 2.453497 6.692886 8.587292 5.395758 5.548746 25 C 6.388504 1.323827 1.353317 11.702209 4.126880 26 C 3.743314 7.871108 9.653873 4.833092 6.837408 27 C 2.829474 6.495713 8.570204 4.834844 5.608039 28 C 4.877835 8.727163 10.575841 3.510836 7.935756 29 C 4.214652 7.504704 9.592860 3.512395 6.900135 30 C 5.071864 8.568064 10.552678 2.592171 7.968493 31 C 6.466830 9.698210 11.687081 1.163178 9.285815 32 H 3.329185 4.968798 6.100948 10.939269 2.143958 33 H 2.951678 2.731788 4.161842 9.441057 2.159873 34 H 4.056396 3.303034 3.920251 11.102312 2.193994 35 H 2.796091 5.287779 7.172247 9.316468 2.830171 36 H 4.063479 5.509481 6.984737 11.064867 2.767572 37 H 3.259493 6.386747 7.986835 10.144137 3.502120 38 H 3.782584 1.921560 4.055534 9.709161 1.934195 39 H 5.274062 3.558207 4.968086 11.521650 2.707956 40 H 7.583487 6.073942 5.798603 15.061082 4.731082 41 H 7.578760 5.317194 5.868124 13.988293 4.713713 42 H 6.398994 3.228095 2.152023 12.860539 4.014060 43 H 3.358571 7.331349 8.681975 7.747485 5.836220 44 H 7.091428 2.103196 2.149771 11.859230 4.961058 45 H 4.106852 8.283440 9.909368 5.634174 7.130166 46 H 2.448142 5.754204 7.911875 5.654772 4.825549 47 H 5.844577 9.676029 11.448050 3.492322 8.915233 48 H 4.843943 7.642037 9.790417 3.495265 7.226337 11 12 13 14 15 11 C 0.000000 12 C 2.546397 0.000000 13 C 2.526258 2.530332 0.000000 14 C 1.531133 3.904850 3.073696 0.000000 15 C 1.505616 2.906706 3.874421 2.487180 0.000000 16 C 3.159997 3.104046 1.395680 3.825506 4.489588 17 C 3.570638 3.640819 1.397057 3.630785 4.919969 18 C 3.675297 4.446288 5.911361 4.279228 2.220715 19 C 4.439840 4.407208 2.451769 4.844522 5.827541 20 C 4.745100 4.807065 2.442498 4.685625 6.172498 21 C 4.908039 2.534611 3.629436 6.126750 5.435358 22 C 3.914582 4.583203 6.195885 4.756149 2.439124 23 C 5.072909 5.090957 2.798421 5.183341 6.530103 24 C 4.940422 5.565223 7.047525 5.331896 3.584001 25 C 5.644133 3.477901 4.237992 6.573012 6.146061 26 C 6.170982 6.704286 8.343113 6.606245 4.730996 27 C 5.219999 5.813473 7.060593 5.378037 4.120876 28 C 7.362328 7.830843 9.446492 7.681588 5.978309 29 C 6.582326 7.080302 8.330404 6.649849 5.506489 30 C 7.544773 8.000592 9.446678 7.705991 6.308175 31 C 8.919275 9.322126 10.745745 9.012230 7.718865 32 H 1.094382 2.818610 2.631232 2.151226 2.107994 33 H 2.796049 1.093041 3.466382 4.145628 2.574741 34 H 2.766342 1.089913 2.829603 4.236421 3.125038 35 H 2.165791 4.183832 3.546102 1.090901 2.744569 36 H 2.172323 4.240630 2.700700 1.093008 3.442422 37 H 2.164577 4.702974 4.014352 1.093153 2.718783 38 H 3.221841 2.408313 2.737429 3.782110 3.749024 39 H 3.759460 3.872661 2.130131 3.641983 4.947056 40 H 5.150307 5.091826 3.427662 5.620919 6.467138 41 H 5.628859 5.714613 3.427697 5.392093 7.030688 42 H 5.100127 2.874838 3.936502 6.405664 5.621130 43 H 4.948980 5.461793 7.197643 5.796496 3.499201 44 H 6.491257 4.460874 5.036601 7.287833 6.982520 45 H 6.358199 6.882468 8.611549 6.912650 4.862082 46 H 4.566081 5.212581 6.214082 4.618381 3.711829 47 H 8.302256 8.734086 10.430874 8.656357 6.875568 48 H 7.045215 7.511037 8.579168 6.979582 6.136935 16 17 18 19 20 16 C 0.000000 17 C 2.371532 0.000000 18 C 6.643938 6.823212 0.000000 19 C 1.385258 2.783478 8.003144 0.000000 20 C 2.758773 1.391621 8.157699 2.425242 0.000000 21 C 3.770055 4.310483 6.818461 4.532896 4.998119 22 C 6.660200 7.299785 1.373648 8.012344 8.564898 23 C 2.368912 2.386619 8.652435 1.387217 1.386370 24 C 7.918256 7.803715 1.470250 9.269693 9.172282 25 C 4.904471 4.348606 7.243750 5.578444 5.082428 26 C 9.131349 9.162430 2.511241 10.496938 10.527602 27 C 8.117686 7.584103 2.481618 9.419744 8.955801 28 C 10.326806 10.156703 3.780523 11.685006 11.534932 29 C 9.438601 8.752575 3.761631 10.723611 10.113925 30 C 10.470736 9.979177 4.273627 11.794192 11.353365 31 C 11.816094 11.196816 5.702601 13.125143 12.561323 32 H 2.737992 3.851327 4.308415 3.967490 4.818018 33 H 4.139271 4.493052 3.619722 5.471765 5.749826 34 H 2.892918 4.125032 4.783356 4.170529 5.120004 35 H 4.559858 3.845431 4.092987 5.579231 4.996463 36 H 3.363197 3.003125 5.346034 4.144559 3.845575 37 H 4.539097 4.631598 4.297130 5.500334 5.576238 38 H 4.025297 2.908520 4.930710 5.081620 4.228913 39 H 3.351837 1.084129 6.616043 3.867537 2.149097 40 H 2.153118 3.866832 8.653444 1.083408 3.411372 41 H 3.842823 2.165867 8.927325 3.400995 1.084134 42 H 3.700117 4.801529 7.092763 4.390809 5.368414 43 H 7.578623 8.339375 2.219807 8.919822 9.591036 44 H 5.791782 4.900178 7.947770 6.362268 5.540884 45 H 9.255237 9.554527 2.745055 10.623189 10.893792 46 H 7.354449 6.623851 2.668195 8.611661 7.984088 47 H 11.258477 11.187035 4.656455 12.625425 12.563993 48 H 9.777768 8.834392 4.629249 11.008156 10.162653 21 22 23 24 25 21 C 0.000000 22 C 6.875171 0.000000 23 C 5.073375 8.852291 0.000000 24 C 7.805425 2.539306 9.806793 0.000000 25 C 2.089715 7.663618 5.632589 7.929638 0.000000 26 C 8.858512 3.029424 11.108991 1.403337 9.056771 27 C 7.954114 3.775885 9.765631 1.402919 7.721482 28 C 9.890874 4.412668 12.213436 2.425533 9.875012 29 C 9.086764 4.958358 11.000104 2.426020 8.661349 30 C 9.999402 5.220207 12.169997 2.803589 9.699635 31 C 11.222826 6.625562 13.440540 4.232582 10.772433 32 H 4.949325 4.213365 4.838906 5.688331 6.038179 33 H 3.201674 3.824542 6.133073 4.642016 3.870245 34 H 2.648039 4.606188 5.111385 6.044323 4.137153 35 H 6.404249 4.865965 5.735211 4.895494 6.522039 36 H 6.152640 5.780658 4.322989 6.395758 6.580105 37 H 7.008577 4.632666 5.936828 5.357460 7.591803 38 H 3.679123 5.669296 5.131322 5.618666 3.142990 39 H 4.692930 7.283681 3.373841 7.427437 4.288771 40 H 5.044064 8.511720 2.162421 9.983837 6.326297 41 H 5.782923 9.438013 2.144963 9.845948 5.549702 42 H 1.081164 6.942642 5.167538 8.195468 3.149299 43 H 7.611934 1.080620 9.823404 2.948950 8.469999 44 H 3.135250 8.482510 6.224128 8.492254 1.081408 45 H 9.022067 2.733537 11.353224 2.164852 9.447805 46 H 7.340921 4.039041 8.859698 2.146573 7.000480 47 H 10.749274 5.073410 13.204223 3.408824 10.794130 48 H 9.404561 5.899951 11.152754 3.409491 8.750571 26 27 28 29 30 26 C 0.000000 27 C 2.414594 0.000000 28 C 1.385049 2.789001 0.000000 29 C 2.789370 1.385939 2.426893 0.000000 30 C 2.412604 2.412271 1.402989 1.401894 0.000000 31 C 3.718568 3.719466 2.452966 2.453518 1.428993 32 H 6.809009 6.140669 8.076764 7.519829 8.393317 33 H 5.727963 4.943641 6.827300 6.181770 7.028116 34 H 7.075936 6.497971 8.293612 7.804910 8.621275 35 H 6.230384 4.687302 7.171153 5.873577 7.023409 36 H 7.687801 6.365421 8.747164 7.605488 8.716657 37 H 6.512961 5.554209 7.611531 6.805381 7.744402 38 H 6.946128 5.266974 7.798969 6.342310 7.540914 39 H 8.815757 7.028468 9.702180 8.104506 9.390822 40 H 11.152112 10.242553 12.389143 11.573840 12.588310 41 H 11.226462 9.499318 12.161131 10.579734 11.872035 42 H 9.179719 8.506167 10.292670 9.694853 10.532506 43 H 2.922917 4.321757 4.258730 5.322613 5.301606 44 H 9.618199 8.133292 10.324060 8.950627 10.022038 45 H 1.085011 3.404474 2.130867 3.874276 3.389209 46 H 3.393056 1.084192 3.873114 2.148080 3.398851 47 H 2.147275 3.873764 1.084775 3.409365 2.158907 48 H 3.874247 2.148493 3.409526 1.084887 2.157822 31 32 33 34 35 31 C 0.000000 32 H 9.793756 0.000000 33 H 8.344978 3.257552 0.000000 34 H 9.981988 2.609011 1.779640 0.000000 35 H 8.265480 3.059500 4.254104 4.743357 0.000000 36 H 9.996082 2.498910 4.714038 4.530712 1.776342 37 H 9.054055 2.476559 4.852229 4.878284 1.774366 38 H 8.707428 4.034408 2.593550 3.459643 3.483163 39 H 10.539739 4.309473 4.529356 4.583088 3.537440 40 H 13.946014 4.494097 6.149478 4.651314 6.450595 41 H 13.017176 5.796891 6.603416 6.120285 5.556668 42 H 11.802246 4.912779 3.585949 2.548769 6.839851 43 H 6.636363 5.146489 4.666011 5.388329 5.922364 44 H 10.997157 6.969511 4.764518 5.189304 7.117402 45 H 4.581870 6.841433 5.925599 7.092135 6.696690 46 H 4.598656 5.572542 4.462146 5.995014 3.828157 47 H 2.674793 8.954883 7.712815 9.131332 8.191224 48 H 2.675872 8.048825 6.676375 8.331199 6.089473 36 37 38 39 40 36 H 0.000000 37 H 1.772619 0.000000 38 H 3.984899 4.817150 0.000000 39 H 3.154338 4.699148 2.421800 0.000000 40 H 4.949800 6.147143 6.059427 4.950852 0.000000 41 H 4.513462 6.281391 4.778311 2.500350 4.299678 42 H 6.419436 7.185801 4.509742 5.359709 4.683110 43 H 6.816082 5.593256 6.664385 8.344789 9.350945 44 H 7.263946 8.337784 3.667637 4.675348 7.145108 45 H 7.999257 6.726544 7.469411 9.319860 11.189283 46 H 5.533531 4.940650 4.361478 6.011804 9.487114 47 H 9.733403 8.526041 8.827449 10.759173 13.291515 48 H 7.850731 7.217635 6.432010 8.080216 11.916425 41 42 43 44 45 41 H 0.000000 42 H 6.242693 0.000000 43 H 10.483368 7.606737 0.000000 44 H 5.819728 4.166188 9.290956 0.000000 45 H 11.664149 9.220364 2.261602 10.092066 0.000000 46 H 8.481021 7.957578 4.791830 7.387408 4.296992 47 H 13.211937 11.103467 4.708489 11.250185 2.453899 48 H 10.524220 10.102436 6.344262 8.920234 4.959128 46 47 48 46 H 0.000000 47 H 4.957885 0.000000 48 H 2.481284 4.304871 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739859 0.0625495 0.0595599 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5592115973 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000007 -0.000058 0.000025 Rot= 1.000000 -0.000028 -0.000003 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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1638. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2319 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 209. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2297 2163. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531394 A.U. after 7 cycles NFock= 7 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 -0.000013314 0.000001225 -0.000027264 2 9 -0.000000670 0.000000856 -0.000005051 3 9 -0.000001175 0.000000447 0.000002670 4 8 0.000020987 -0.000005930 -0.000007062 5 7 0.000007089 0.000006636 0.000024425 6 7 0.000013390 0.000007056 0.000001284 7 7 0.000010343 0.000004074 -0.000007998 8 7 0.000013478 -0.000006063 -0.000001899 9 7 -0.000007830 0.000003435 0.000002533 10 6 -0.000006783 -0.000012048 0.000018064 11 6 -0.000003396 0.000003307 -0.000008771 12 6 -0.000002871 0.000001408 -0.000004568 13 6 -0.000004567 0.000005823 -0.000036140 14 6 0.000000933 -0.000008428 -0.000012001 15 6 -0.000000604 -0.000008348 0.000033358 16 6 -0.000014293 -0.000009739 0.000024510 17 6 0.000006842 0.000002913 0.000009503 18 6 -0.000021465 -0.000005721 -0.000011016 19 6 0.000012499 0.000001138 0.000009306 20 6 -0.000016431 -0.000003580 0.000006601 21 6 -0.000009251 -0.000012010 -0.000008172 22 6 0.000015012 -0.000000696 0.000008868 23 6 0.000007722 0.000007493 -0.000018607 24 6 0.000009657 -0.000000642 0.000001456 25 6 -0.000020073 0.000004197 0.000016851 26 6 0.000010177 0.000003463 -0.000003522 27 6 -0.000002682 0.000003718 -0.000016326 28 6 -0.000013924 -0.000006634 0.000009647 29 6 0.000000498 -0.000001604 0.000010640 30 6 0.000001979 0.000007909 -0.000012186 31 6 0.000006123 -0.000004285 -0.000002873 32 1 0.000005407 -0.000000180 -0.000000154 33 1 0.000001212 -0.000003103 -0.000001772 34 1 -0.000000633 0.000000329 0.000002062 35 1 -0.000000739 0.000003711 0.000000373 36 1 0.000000685 0.000003396 -0.000000943 37 1 -0.000002710 0.000001741 -0.000002522 38 1 -0.000007858 0.000008128 0.000000702 39 1 0.000002738 0.000001685 0.000002956 40 1 -0.000001683 -0.000002067 -0.000000574 41 1 -0.000001161 0.000002867 -0.000000138 42 1 0.000000350 0.000005646 0.000006158 43 1 0.000003029 -0.000003356 -0.000003460 44 1 0.000001253 0.000000191 0.000003930 45 1 -0.000000012 -0.000002080 0.000000459 46 1 0.000001764 0.000001175 0.000001013 47 1 0.000002797 -0.000000797 -0.000000133 48 1 -0.000001837 0.000003344 -0.000004217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036140 RMS 0.000009115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022233 RMS 0.000004142 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= -2.46D-08 DEPred=-1.88D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.89D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00285 0.00350 0.00424 0.00733 Eigenvalues --- 0.00759 0.00978 0.01283 0.01493 0.01566 Eigenvalues --- 0.01730 0.01792 0.01977 0.02043 0.02060 Eigenvalues --- 0.02071 0.02126 0.02133 0.02162 0.02169 Eigenvalues --- 0.02172 0.02174 0.02195 0.02202 0.02207 Eigenvalues --- 0.02228 0.02236 0.02261 0.02268 0.02278 Eigenvalues --- 0.02426 0.02498 0.02529 0.02897 0.03084 Eigenvalues --- 0.03867 0.04850 0.04928 0.05357 0.05603 Eigenvalues --- 0.05692 0.05751 0.05857 0.06197 0.06670 Eigenvalues --- 0.06906 0.08083 0.08454 0.09358 0.12834 Eigenvalues --- 0.14620 0.15903 0.15953 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16004 0.16007 Eigenvalues --- 0.16039 0.16139 0.16153 0.16771 0.16969 Eigenvalues --- 0.17773 0.18896 0.19658 0.21981 0.22332 Eigenvalues --- 0.22695 0.23069 0.23554 0.23816 0.24020 Eigenvalues --- 0.24385 0.24722 0.24821 0.24993 0.25025 Eigenvalues --- 0.25089 0.25480 0.25789 0.25911 0.26506 Eigenvalues --- 0.26610 0.27658 0.28663 0.29283 0.30762 Eigenvalues --- 0.31948 0.32778 0.33518 0.34416 0.34443 Eigenvalues --- 0.34477 0.34550 0.34730 0.34843 0.35040 Eigenvalues --- 0.35396 0.35399 0.35445 0.35483 0.35514 Eigenvalues --- 0.35542 0.35613 0.35849 0.35912 0.36043 Eigenvalues --- 0.36838 0.41305 0.41593 0.41891 0.42386 Eigenvalues --- 0.42794 0.43043 0.44840 0.45357 0.46323 Eigenvalues --- 0.46568 0.46691 0.47383 0.47519 0.47550 Eigenvalues --- 0.48223 0.48448 0.49175 0.51902 0.51975 Eigenvalues --- 0.52998 0.55373 0.55849 0.57300 0.62330 Eigenvalues --- 0.63050 0.68171 1.26447 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.57303023D-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: 2.34325 -1.34325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00100597 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30885 -0.00002 -0.00003 -0.00004 -0.00007 3.30877 R2 3.23672 0.00001 0.00001 0.00001 0.00002 3.23674 R3 2.55670 -0.00001 0.00000 -0.00001 -0.00001 2.55670 R4 2.53279 0.00000 0.00002 -0.00000 0.00002 2.53281 R5 2.65501 0.00001 0.00001 0.00001 0.00002 2.65503 R6 1.84667 0.00001 0.00000 0.00001 0.00001 1.84668 R7 2.55336 0.00001 0.00002 0.00001 0.00003 2.55340 R8 2.73891 0.00000 -0.00000 0.00001 0.00001 2.73892 R9 2.53713 -0.00000 -0.00002 0.00000 -0.00002 2.53711 R10 2.45335 0.00001 -0.00002 0.00002 -0.00000 2.45335 R11 2.60259 -0.00001 -0.00001 -0.00001 -0.00002 2.60257 R12 2.50167 0.00001 0.00000 0.00000 0.00001 2.50168 R13 2.50132 -0.00001 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55740 -0.00001 -0.00002 -0.00001 -0.00002 2.55737 R15 2.19809 -0.00001 -0.00001 0.00000 -0.00001 2.19808 R16 2.95226 -0.00000 -0.00002 -0.00001 -0.00003 2.95223 R17 2.92378 0.00001 -0.00003 0.00003 0.00000 2.92378 R18 2.90088 0.00001 0.00000 0.00002 0.00002 2.90090 R19 2.89342 0.00001 0.00001 0.00001 0.00002 2.89344 R20 2.84520 0.00000 -0.00000 0.00001 0.00001 2.84521 R21 2.06808 -0.00000 0.00001 -0.00000 0.00000 2.06809 R22 2.06555 0.00000 -0.00000 0.00000 0.00000 2.06555 R23 2.05964 0.00000 0.00002 -0.00001 0.00001 2.05964 R24 2.63745 0.00002 0.00000 0.00002 0.00002 2.63748 R25 2.64006 -0.00001 -0.00002 -0.00001 -0.00003 2.64003 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 R27 2.06548 -0.00000 0.00001 -0.00000 0.00000 2.06549 R28 2.06576 -0.00000 0.00000 -0.00000 0.00000 2.06576 R29 2.61776 -0.00001 0.00001 -0.00001 -0.00000 2.61776 R30 2.62978 0.00001 0.00001 0.00001 0.00002 2.62980 R31 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59582 0.00000 0.00001 0.00000 0.00001 2.59583 R33 2.77837 0.00001 0.00000 0.00001 0.00002 2.77839 R34 2.62146 0.00001 -0.00002 0.00002 0.00000 2.62146 R35 2.04734 0.00000 -0.00000 0.00000 -0.00000 2.04734 R36 2.61986 -0.00001 -0.00001 -0.00001 -0.00002 2.61984 R37 2.04872 0.00000 -0.00000 0.00000 -0.00000 2.04871 R38 2.04310 0.00000 0.00001 -0.00000 0.00001 2.04311 R39 2.04208 0.00000 -0.00000 -0.00000 -0.00001 2.04207 R40 2.65192 0.00000 -0.00000 0.00000 0.00000 2.65193 R41 2.65113 0.00001 -0.00001 0.00001 -0.00000 2.65113 R42 2.04356 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61736 -0.00001 -0.00002 -0.00000 -0.00002 2.61734 R44 2.05037 0.00000 0.00001 -0.00000 0.00001 2.05038 R45 2.61905 -0.00000 0.00001 -0.00000 0.00000 2.61905 R46 2.04883 -0.00000 0.00000 -0.00000 -0.00000 2.04882 R47 2.65127 0.00001 -0.00001 0.00001 0.00000 2.65127 R48 2.04993 0.00000 0.00001 -0.00000 0.00001 2.04993 R49 2.64920 -0.00000 -0.00001 -0.00000 -0.00001 2.64918 R50 2.05014 0.00000 0.00001 0.00000 0.00001 2.05015 R51 2.70041 -0.00000 0.00002 -0.00001 0.00001 2.70042 A1 1.56242 0.00000 0.00000 0.00002 0.00002 1.56244 A2 1.87108 -0.00001 0.00008 -0.00008 0.00000 1.87108 A3 2.09742 0.00000 -0.00006 0.00003 -0.00003 2.09739 A4 1.90986 -0.00000 -0.00000 0.00001 0.00000 1.90987 A5 2.27546 -0.00000 0.00005 -0.00004 0.00002 2.27548 A6 1.95771 0.00000 0.00002 -0.00000 0.00001 1.95773 A7 1.79306 -0.00001 0.00001 -0.00001 0.00000 1.79306 A8 1.79125 0.00001 0.00003 0.00000 0.00004 1.79128 A9 1.87344 -0.00000 0.00003 -0.00005 -0.00001 1.87343 A10 1.90507 0.00000 -0.00001 -0.00000 -0.00001 1.90506 A11 1.93200 0.00000 -0.00004 0.00003 -0.00000 1.93200 A12 1.91903 0.00000 0.00004 -0.00003 0.00002 1.91905 A13 1.90755 0.00000 0.00002 0.00000 0.00002 1.90757 A14 1.92606 -0.00000 -0.00005 0.00004 -0.00001 1.92605 A15 1.94139 -0.00000 -0.00003 0.00002 -0.00002 1.94137 A16 1.97151 -0.00000 0.00004 -0.00002 0.00002 1.97153 A17 1.85482 0.00000 0.00004 -0.00002 0.00003 1.85485 A18 1.91938 0.00000 0.00003 0.00001 0.00004 1.91941 A19 1.90072 0.00000 -0.00002 0.00001 -0.00001 1.90071 A20 1.87245 -0.00000 -0.00006 0.00000 -0.00006 1.87240 A21 1.94730 0.00001 -0.00003 0.00007 0.00004 1.94734 A22 1.89259 -0.00000 -0.00004 0.00002 -0.00001 1.89258 A23 1.87730 -0.00001 0.00004 -0.00005 -0.00000 1.87730 A24 1.89470 -0.00000 0.00001 -0.00001 -0.00000 1.89470 A25 1.94471 -0.00000 -0.00000 -0.00002 -0.00002 1.94468 A26 1.90630 0.00000 0.00001 -0.00001 0.00000 1.90630 A27 2.14910 -0.00001 -0.00002 -0.00002 -0.00004 2.14906 A28 2.10522 0.00001 -0.00000 0.00002 0.00002 2.10524 A29 2.02885 0.00000 0.00002 0.00000 0.00002 2.02887 A30 1.92421 -0.00000 -0.00003 -0.00000 -0.00003 1.92418 A31 1.93107 -0.00000 -0.00000 -0.00001 -0.00001 1.93106 A32 1.92022 0.00000 0.00003 -0.00001 0.00002 1.92024 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89658 0.00000 0.00000 0.00001 0.00002 1.89659 A35 1.89116 0.00000 0.00000 0.00000 0.00001 1.89117 A36 1.98153 0.00000 0.00000 -0.00000 -0.00000 1.98153 A37 2.10888 0.00000 -0.00005 0.00002 -0.00003 2.10885 A38 2.19242 -0.00000 0.00005 -0.00002 0.00003 2.19245 A39 2.08302 0.00000 0.00001 -0.00000 0.00001 2.08303 A40 2.04155 0.00000 0.00000 0.00001 0.00001 2.04156 A41 2.15862 -0.00001 -0.00001 -0.00001 -0.00002 2.15860 A42 2.13444 -0.00000 -0.00001 0.00000 -0.00001 2.13443 A43 2.05510 -0.00000 -0.00002 -0.00001 -0.00002 2.05507 A44 2.09362 0.00000 0.00003 0.00000 0.00003 2.09365 A45 1.99994 0.00000 -0.00002 0.00001 -0.00001 1.99993 A46 2.07635 0.00000 -0.00002 0.00001 -0.00001 2.07633 A47 2.20689 -0.00000 0.00004 -0.00002 0.00002 2.20692 A48 2.04894 0.00000 -0.00001 0.00000 -0.00000 2.04894 A49 2.11079 0.00000 -0.00003 0.00002 -0.00001 2.11078 A50 2.12345 -0.00000 0.00003 -0.00002 0.00001 2.12347 A51 2.06708 -0.00000 -0.00000 -0.00000 -0.00001 2.06708 A52 2.12152 0.00000 -0.00000 0.00000 0.00000 2.12152 A53 2.09458 0.00000 0.00001 -0.00000 0.00000 2.09459 A54 1.92778 -0.00000 -0.00001 -0.00001 -0.00002 1.92776 A55 2.14416 0.00001 0.00004 0.00001 0.00005 2.14421 A56 2.21123 -0.00001 -0.00003 -0.00001 -0.00003 2.21119 A57 1.92315 -0.00001 -0.00000 -0.00002 -0.00002 1.92313 A58 2.10656 0.00001 -0.00001 0.00001 0.00001 2.10657 A59 2.25346 0.00000 0.00001 0.00001 0.00002 2.25348 A60 2.06929 -0.00001 -0.00000 -0.00001 -0.00002 2.06927 A61 2.08548 0.00000 -0.00001 0.00001 -0.00000 2.08548 A62 2.12842 0.00000 0.00001 0.00000 0.00002 2.12844 A63 2.12605 -0.00000 0.00003 -0.00000 0.00003 2.12608 A64 2.08490 0.00000 -0.00001 -0.00000 -0.00001 2.08488 A65 2.07224 0.00000 -0.00002 0.00000 -0.00002 2.07222 A66 2.00279 0.00000 -0.00003 0.00001 -0.00002 2.00277 A67 2.12281 -0.00000 0.00003 -0.00002 0.00001 2.12282 A68 2.15757 0.00000 -0.00000 0.00001 0.00001 2.15758 A69 2.10985 -0.00000 0.00001 -0.00000 0.00001 2.10986 A70 2.10099 -0.00000 0.00003 -0.00000 0.00003 2.10101 A71 2.07233 0.00000 -0.00004 0.00000 -0.00003 2.07229 A72 2.10997 -0.00000 0.00001 -0.00000 0.00000 2.10997 A73 2.07292 0.00000 -0.00000 -0.00000 -0.00000 2.07292 A74 2.10029 0.00000 -0.00000 0.00001 0.00000 2.10029 A75 2.09164 0.00000 0.00002 -0.00000 0.00002 2.09166 A76 2.09949 -0.00000 -0.00001 0.00001 -0.00001 2.09948 A77 2.09206 -0.00000 -0.00001 -0.00000 -0.00001 2.09204 A78 2.09142 0.00000 0.00002 0.00000 0.00002 2.09144 A79 2.10002 -0.00000 -0.00002 -0.00000 -0.00002 2.10000 A80 2.09174 0.00000 -0.00000 0.00000 -0.00000 2.09174 A81 2.09125 -0.00000 -0.00004 0.00000 -0.00003 2.09122 A82 2.09491 0.00000 0.00002 -0.00000 0.00002 2.09493 A83 2.09703 0.00000 0.00001 0.00000 0.00001 2.09704 A84 3.14097 0.00000 0.00003 -0.00000 0.00002 3.14099 A85 3.14131 -0.00001 -0.00007 0.00004 -0.00002 3.14129 D1 0.00661 -0.00000 0.00003 -0.00007 -0.00004 0.00657 D2 3.12108 0.00000 -0.00001 0.00004 0.00003 3.12111 D3 -0.00430 -0.00000 0.00003 0.00001 0.00004 -0.00426 D4 3.13304 0.00000 0.00018 0.00004 0.00021 3.13325 D5 -2.79745 -0.00000 0.00050 -0.00034 0.00016 -2.79729 D6 -0.71815 -0.00000 0.00057 -0.00040 0.00017 -0.71798 D7 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0.00002 0.00011 0.00013 1.06249 D62 -1.02676 0.00000 0.00000 0.00012 0.00012 -1.02664 D63 1.93531 0.00000 0.00042 -0.00019 0.00023 1.93554 D64 -1.23687 0.00000 0.00037 -0.00007 0.00030 -1.23657 D65 -2.16758 -0.00000 0.00043 -0.00018 0.00025 -2.16733 D66 0.94343 -0.00000 0.00038 -0.00006 0.00032 0.94375 D67 -0.10286 0.00000 0.00038 -0.00016 0.00022 -0.10264 D68 3.00815 0.00000 0.00033 -0.00004 0.00029 3.00844 D69 0.00004 0.00000 -0.00004 0.00002 -0.00002 0.00001 D70 -3.14066 -0.00000 -0.00004 -0.00001 -0.00006 -3.14071 D71 3.13566 0.00000 0.00003 0.00001 0.00004 3.13570 D72 -0.00504 0.00000 0.00003 -0.00002 0.00001 -0.00503 D73 3.14004 0.00000 0.00004 -0.00000 0.00004 3.14008 D74 0.00700 0.00000 0.00005 0.00000 0.00005 0.00705 D75 0.00425 -0.00000 -0.00003 0.00001 -0.00002 0.00423 D76 -3.12878 -0.00000 -0.00002 0.00001 -0.00001 -3.12880 D77 -3.13855 -0.00000 -0.00002 -0.00001 -0.00003 -3.13858 D78 0.00312 -0.00000 -0.00002 -0.00001 -0.00003 0.00309 D79 0.00216 -0.00000 -0.00002 0.00002 0.00000 0.00216 D80 -3.13935 -0.00000 -0.00002 0.00002 0.00000 -3.13935 D81 -0.00073 0.00000 0.00001 0.00001 0.00002 -0.00071 D82 -3.14115 0.00000 0.00000 -0.00001 -0.00000 -3.14115 D83 3.13212 -0.00000 0.00001 0.00001 0.00001 3.13213 D84 -0.00830 -0.00000 -0.00000 -0.00001 -0.00001 -0.00831 D85 0.00147 0.00000 -0.00008 0.00005 -0.00003 0.00144 D86 -3.13540 -0.00000 -0.00024 0.00002 -0.00022 -3.13563 D87 3.13878 0.00000 0.00008 -0.00001 0.00007 3.13885 D88 0.00191 -0.00000 -0.00009 -0.00004 -0.00013 0.00178 D89 -3.04790 -0.00000 -0.00162 -0.00020 -0.00182 -3.04972 D90 0.09428 -0.00000 -0.00161 -0.00018 -0.00179 0.09249 D91 0.09814 -0.00000 -0.00178 -0.00014 -0.00192 0.09622 D92 -3.04287 -0.00000 -0.00177 -0.00012 -0.00189 -3.04475 D93 -3.14155 0.00000 0.00000 0.00001 0.00001 -3.14154 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00173 D95 -0.00004 0.00000 0.00000 0.00001 0.00002 -0.00002 D96 -3.13994 -0.00000 -0.00000 0.00000 -0.00000 -3.13994 D97 3.14088 -0.00000 -0.00000 -0.00002 -0.00003 3.14086 D98 -0.00242 -0.00000 0.00001 -0.00001 -0.00001 -0.00243 D99 -0.00186 -0.00000 0.00001 -0.00001 -0.00000 -0.00187 D100 3.13802 0.00000 0.00001 0.00000 0.00001 3.13803 D101 -3.13662 0.00000 -0.00008 0.00000 -0.00008 -3.13670 D102 0.01224 -0.00000 -0.00019 -0.00001 -0.00021 0.01203 D103 0.00440 -0.00000 -0.00010 -0.00002 -0.00011 0.00428 D104 -3.12993 -0.00000 -0.00021 -0.00003 -0.00024 -3.13017 D105 3.13750 -0.00000 0.00006 -0.00000 0.00006 3.13756 D106 -0.00210 -0.00000 0.00006 -0.00000 0.00005 -0.00205 D107 -0.00353 0.00000 0.00007 0.00002 0.00009 -0.00344 D108 3.14006 0.00000 0.00007 0.00002 0.00009 3.14014 D109 -0.00227 0.00000 0.00005 0.00001 0.00006 -0.00221 D110 -3.14040 -0.00000 -0.00001 0.00000 -0.00001 -3.14041 D111 3.13218 0.00000 0.00016 0.00002 0.00018 3.13236 D112 -0.00595 0.00000 0.00010 0.00001 0.00011 -0.00584 D113 0.00055 -0.00000 -0.00001 -0.00001 -0.00002 0.00054 D114 -3.13983 -0.00000 -0.00002 -0.00001 -0.00003 -3.13986 D115 3.14012 0.00000 -0.00001 -0.00000 -0.00001 3.14011 D116 -0.00027 -0.00000 -0.00002 -0.00000 -0.00002 -0.00029 D117 -0.00079 0.00000 0.00001 0.00001 0.00002 -0.00077 D118 -3.14103 0.00000 -0.00002 -0.00001 -0.00003 -3.14106 D119 3.13735 0.00000 0.00008 0.00001 0.00009 3.13744 D120 -0.00289 0.00000 0.00005 -0.00000 0.00005 -0.00284 D121 0.00164 -0.00000 -0.00003 -0.00001 -0.00004 0.00160 D122 -3.14130 -0.00000 -0.00000 0.00001 0.00000 -3.14130 D123 -3.14115 -0.00000 -0.00002 -0.00001 -0.00003 -3.14118 D124 -0.00091 0.00000 0.00001 0.00001 0.00002 -0.00089 Item Value Threshold Converged? Maximum Force 0.000022 0.000002 NO RMS Force 0.000004 0.000001 NO Maximum Displacement 0.006356 0.000006 NO RMS Displacement 0.001006 0.000004 NO Predicted change in Energy=-1.786523D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747635 -1.720764 2.572259 2 9 0 -3.568639 -1.111105 1.745592 3 9 0 -7.012676 -1.111593 -1.421675 4 8 0 -0.871022 0.268065 -1.268376 5 7 0 -2.116068 2.042227 0.708856 6 7 0 1.546166 -1.023675 0.239262 7 7 0 -1.807268 2.735798 -0.408883 8 7 0 -3.468922 3.764501 0.715726 9 7 0 8.641264 0.970509 -1.663726 10 6 0 -1.557767 -0.217501 -0.142952 11 6 0 -0.889050 -1.569805 0.262908 12 6 0 -1.426334 0.803980 1.011657 13 6 0 -3.036712 -0.462100 -0.473700 14 6 0 -0.805791 -2.527024 -0.929233 15 6 0 0.474963 -1.390249 0.874567 16 6 0 -3.968657 -0.893073 0.471657 17 6 0 -3.518104 -0.264249 -1.770174 18 6 0 2.648148 -0.974278 1.063844 19 6 0 -5.305204 -1.118249 0.185520 20 6 0 -4.850996 -0.477075 -2.108907 21 6 0 -3.108201 2.667440 1.362539 22 6 0 2.400712 -1.320634 2.369883 23 6 0 -5.724111 -0.900935 -1.118957 24 6 0 3.942634 -0.566221 0.498638 25 6 0 -2.648819 3.756583 -0.360750 26 6 0 5.123800 -0.599011 1.255692 27 6 0 4.007189 -0.130114 -0.833211 28 6 0 6.332140 -0.204709 0.705445 29 6 0 5.210803 0.265892 -1.394749 30 6 0 6.383212 0.231895 -0.626904 31 6 0 7.627866 0.639005 -1.198860 32 1 0 -1.533078 -2.012698 1.028905 33 1 0 -0.366528 1.026130 1.160651 34 1 0 -1.844778 0.412713 1.938875 35 1 0 -0.148768 -2.116962 -1.697497 36 1 0 -1.796092 -2.690624 -1.361909 37 1 0 -0.407182 -3.492513 -0.606860 38 1 0 -1.058629 1.225075 -1.330808 39 1 0 -2.812169 0.058864 -2.526873 40 1 0 -5.991232 -1.450968 0.955218 41 1 0 -5.211642 -0.320155 -3.119182 42 1 0 -3.523636 2.298153 2.289880 43 1 0 3.083753 -1.357950 3.206421 44 1 0 -2.661694 4.517656 -1.128897 45 1 0 5.106472 -0.941688 2.285029 46 1 0 3.095267 -0.105816 -1.419110 47 1 0 7.239537 -0.234988 1.299125 48 1 0 5.249804 0.603053 -2.425180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436810 0.000000 3 F 8.749001 4.678992 0.000000 4 O 4.618005 4.273552 6.296575 0.000000 5 N 5.082634 3.623298 6.201815 2.933809 0.000000 6 N 2.562510 5.332720 8.718957 3.127997 4.799190 7 N 5.939334 4.747932 6.551674 2.775787 1.351198 8 N 7.163393 4.984185 6.395543 4.786523 2.190089 9 N 9.353924 12.846723 15.793656 9.546377 11.067877 10 C 3.866141 2.899782 5.673673 1.404981 2.478638 11 C 2.834542 3.096604 6.367619 2.392263 3.840731 12 C 3.679124 2.965752 6.387311 2.407099 1.449371 13 C 5.018305 2.372638 4.138693 2.419682 2.918506 14 C 3.914541 4.097907 6.385245 2.816344 5.027744 15 C 1.750927 4.145760 7.836779 3.025539 4.303811 16 C 5.228863 1.352945 3.591449 3.737820 3.479129 17 C 6.258969 3.616674 3.612682 2.746307 3.664850 18 C 2.538603 6.255553 9.976381 4.400821 5.650051 19 C 6.534249 2.334423 2.344905 4.868023 4.520296 20 C 7.403023 4.111399 2.355368 4.135447 4.665459 21 C 5.965504 3.825721 6.105560 4.205197 1.342580 22 C 1.712811 6.005564 10.150442 5.144428 5.871043 23 C 7.495379 3.591083 1.340303 4.994133 5.002108 24 C 3.980061 7.633545 11.135701 5.195157 6.599701 25 C 7.080945 5.383041 6.623288 4.019217 2.089712 26 C 4.705581 8.721280 12.438853 6.562060 7.725985 27 C 4.975146 8.062613 11.079124 4.913742 6.677672 28 C 6.080305 9.996444 13.543677 7.483651 8.741907 29 C 6.293156 9.425310 12.300879 6.083139 7.827104 30 C 6.768105 10.318514 13.486528 7.282631 8.792003 31 C 8.193133 11.708732 14.746515 8.507263 10.027595 32 H 2.769263 2.338808 6.069870 3.304194 4.109103 33 H 3.283203 3.894027 7.443759 2.594099 2.073032 34 H 3.416651 2.308912 6.350115 3.354934 2.059579 35 H 4.380790 4.956019 6.942627 2.528665 5.192269 36 H 4.784230 3.910673 5.450656 3.101345 5.175938 37 H 3.818311 4.604340 7.068610 3.846387 5.940096 38 H 5.212916 4.606748 6.396792 0.977222 2.438471 39 H 6.468417 4.493888 4.498409 2.322850 3.858526 40 H 6.935412 2.570827 2.609242 5.840889 5.223026 41 H 8.358659 5.195294 2.598389 4.755256 5.460522 42 H 5.871558 3.452726 6.129878 4.880452 2.132226 43 H 2.447701 6.815370 11.109358 6.189344 6.696056 44 H 8.014984 6.384997 7.120759 4.613565 3.130941 45 H 4.437220 8.693518 12.674473 7.058372 7.972023 46 H 4.904126 7.445373 10.157859 3.986723 6.024976 47 H 6.780353 10.852815 14.536050 8.522106 9.646837 48 H 7.116463 9.904475 12.422377 6.238183 8.133232 6 7 8 9 10 6 N 0.000000 7 N 5.079296 0.000000 8 N 6.950162 2.254787 0.000000 9 N 7.611737 10.670647 12.654042 0.000000 10 C 3.229614 2.975726 4.499575 10.379998 0.000000 11 C 2.495815 4.453386 5.942693 10.049477 1.562252 12 C 3.573887 2.427955 3.608937 10.418346 1.547198 13 C 4.671879 3.426702 4.411994 11.825551 1.535090 14 C 3.026077 5.382473 7.027193 10.100449 2.552959 15 C 1.298254 4.886726 6.492373 8.871560 2.557865 16 C 5.521262 4.314587 4.690661 12.924508 2.578087 17 C 5.501036 3.712190 4.734231 12.222364 2.548129 18 C 1.377222 5.982000 7.745693 6.865804 4.440585 19 C 6.852233 5.238564 5.243501 14.222748 3.868142 20 C 6.836399 4.740983 5.280118 13.576994 3.844180 21 C 6.045595 2.198871 1.323642 12.251032 3.604613 22 C 2.314731 6.471729 7.940241 7.775849 4.816721 23 C 7.397078 5.391817 5.497111 14.497003 4.333370 24 C 2.453487 6.692406 8.586817 5.395784 5.548662 25 C 6.388175 1.323830 1.353304 11.701535 4.126884 26 C 3.743385 7.869655 9.652288 4.833110 6.837038 27 C 2.829361 6.496262 8.570850 4.834851 5.608282 28 C 4.877866 8.725725 10.574287 3.510863 7.935400 29 C 4.214563 7.505045 9.593331 3.512391 6.900305 30 C 5.071855 8.567440 10.552085 2.592171 7.968395 31 C 6.466821 9.697544 11.686448 1.163172 9.285709 32 H 3.329181 4.968967 6.100951 10.939242 2.143966 33 H 2.951111 2.731691 4.161908 9.440366 2.159873 34 H 4.055909 3.303044 3.920258 11.101664 2.193980 35 H 2.796268 5.287762 7.172076 9.316559 2.830166 36 H 4.063639 5.509487 6.984523 11.064962 2.767489 37 H 3.259855 6.386807 7.986722 10.144452 3.502108 38 H 3.782454 1.921637 4.055428 9.708943 1.934209 39 H 5.274323 3.558326 4.967647 11.522033 2.707948 40 H 7.583372 6.074153 5.798320 15.060954 4.731071 41 H 7.579054 5.317361 5.867538 13.988823 4.713734 42 H 6.398631 3.228123 2.152006 12.859955 4.013955 43 H 3.358563 7.331526 8.682200 7.747644 5.836320 44 H 7.091142 2.103207 2.149766 11.858547 4.961094 45 H 4.107026 8.281357 9.906982 5.634174 7.129630 46 H 2.447933 5.755882 7.913624 5.654768 4.826155 47 H 5.844640 9.674066 11.445844 3.492355 8.914732 48 H 4.843804 7.643058 9.791641 3.495259 7.226680 11 12 13 14 15 11 C 0.000000 12 C 2.546400 0.000000 13 C 2.526273 2.530329 0.000000 14 C 1.531144 3.904832 3.073830 0.000000 15 C 1.505623 2.906607 3.874423 2.487224 0.000000 16 C 3.159988 3.104029 1.395693 3.825704 4.489463 17 C 3.570690 3.640770 1.397043 3.630974 4.920074 18 C 3.675313 4.445934 5.911346 4.279378 2.220719 19 C 4.439854 4.407165 2.451766 4.844794 5.827443 20 C 4.745164 4.807009 2.442489 4.685894 6.172589 21 C 4.907960 2.534616 3.629174 6.126644 5.435258 22 C 3.914584 4.583125 6.195856 4.756176 2.439124 23 C 5.072944 5.090889 2.798401 5.183631 6.530092 24 C 4.940437 5.564751 7.047521 5.332083 3.584004 25 C 5.644125 3.477907 4.237983 6.572947 6.146048 26 C 6.171096 6.703147 8.342871 6.606904 4.731067 27 C 5.219898 5.813711 7.060878 5.377655 4.120808 28 C 7.362398 7.829759 9.446271 7.682147 5.978347 29 C 6.582235 7.080389 8.330655 6.649548 5.506431 30 C 7.544779 8.000073 9.446697 7.706154 6.308183 31 C 8.919275 9.321595 10.745768 9.012381 7.718873 32 H 1.094384 2.818753 2.631177 2.151228 2.107959 33 H 2.796042 1.093041 3.466384 4.145536 2.574653 34 H 2.766344 1.089917 2.829580 4.236460 3.124840 35 H 2.165776 4.183730 3.546332 1.090898 2.744571 36 H 2.172324 4.240613 2.700810 1.093010 3.442455 37 H 2.164602 4.702991 4.014420 1.093153 2.718883 38 H 3.221807 2.408251 2.737518 3.781988 3.749067 39 H 3.759498 3.872587 2.130103 3.642090 4.947218 40 H 5.150308 5.091785 3.427660 5.621196 6.466983 41 H 5.628939 5.714549 3.427687 5.392371 7.030833 42 H 5.100075 2.874906 3.936175 6.405600 5.621052 43 H 4.948971 5.461850 7.197634 5.796458 3.499195 44 H 6.491268 4.460883 5.036654 7.287781 6.982537 45 H 6.358442 6.880871 8.611158 6.913727 4.862251 46 H 4.565876 5.213562 6.214652 4.617410 3.711699 47 H 8.302374 8.732663 10.430522 8.657154 6.875634 48 H 7.045045 7.511527 8.579579 6.978931 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371546 0.000000 18 C 6.643748 6.823377 0.000000 19 C 1.385257 2.783484 8.002999 0.000000 20 C 2.758785 1.391631 8.157863 2.425244 0.000000 21 C 3.769789 4.310071 6.818130 4.532509 4.997624 22 C 6.659950 7.299891 1.373654 8.012087 8.564954 23 C 2.368911 2.386613 8.652441 1.387217 1.386358 24 C 7.918086 7.803929 1.470259 9.269589 9.172523 25 C 4.904505 4.348473 7.243506 5.578421 5.082272 26 C 9.130934 9.162447 2.511271 10.496618 10.527675 27 C 8.117814 7.584585 2.481616 9.419919 8.956295 28 C 10.326419 10.156749 3.780540 11.684718 11.535046 29 C 9.438705 8.753046 3.761635 10.723782 10.114437 30 C 10.470606 9.979444 4.273662 11.794151 11.353696 31 C 11.815974 11.197094 5.702640 13.125119 12.561681 32 H 2.737906 3.851266 4.308386 3.967401 4.817944 33 H 4.139250 4.493022 3.619292 5.471724 5.749791 34 H 2.892864 4.124966 4.782867 4.170449 5.119923 35 H 4.560119 3.845810 4.093100 5.579606 4.996943 36 H 3.363509 3.003215 5.346157 4.144968 3.845808 37 H 4.539206 4.631720 4.297418 5.500510 5.576423 38 H 4.025381 2.908633 4.930691 5.081714 4.229042 39 H 3.351840 1.084130 6.616321 3.867543 2.149125 40 H 2.153111 3.866837 8.653203 1.083407 3.411374 41 H 3.842834 2.165875 8.927591 3.400994 1.084133 42 H 3.699716 4.801039 7.092454 4.390230 5.367784 43 H 7.578359 8.339496 2.219818 8.919523 9.591084 44 H 5.791883 4.900131 7.947570 6.362332 5.540830 45 H 9.254655 9.554418 2.745125 10.622716 10.893747 46 H 7.354848 6.624577 2.668183 8.612071 7.984782 47 H 11.257948 11.186970 4.656475 12.625007 12.564008 48 H 9.778041 8.835014 4.629242 11.008489 10.163310 21 22 23 24 25 21 C 0.000000 22 C 6.875144 0.000000 23 C 5.072880 8.852170 0.000000 24 C 7.804945 2.539335 9.806866 0.000000 25 C 2.089734 7.663697 5.632475 7.929214 0.000000 26 C 8.857029 3.029417 11.108883 1.403338 9.055257 27 C 7.954647 3.775965 9.765962 1.402917 7.722181 28 C 9.889442 4.412683 12.213369 2.425531 9.873511 29 C 9.087128 4.958440 11.000450 2.426021 8.661855 30 C 9.998834 5.220286 12.170157 2.803615 9.699064 31 C 11.222230 6.625651 13.440726 4.232612 10.771814 32 H 4.949346 4.213298 4.838811 5.688312 6.038263 33 H 3.201786 3.824547 6.133017 4.641413 3.870257 34 H 2.648056 4.605914 5.111285 6.043735 4.137176 35 H 6.404106 4.865960 5.735668 4.895649 6.521938 36 H 6.152487 5.780685 4.323349 6.395913 6.579965 37 H 7.008499 4.632746 5.937024 5.357818 7.591765 38 H 3.679032 5.669461 5.131425 5.618563 3.142968 39 H 4.692529 7.283911 3.373847 7.427773 4.288577 40 H 5.043715 8.511344 2.162428 9.983633 6.326301 41 H 5.782388 9.438153 2.144954 9.846316 5.549486 42 H 1.081167 6.942616 5.166859 8.195021 3.149312 43 H 7.612093 1.080617 9.823250 2.949000 8.470273 44 H 3.135270 8.482632 6.224117 8.491867 1.081410 45 H 9.019848 2.733485 11.352987 2.164875 9.445551 46 H 7.342448 4.039140 8.860234 2.146569 7.002341 47 H 10.747269 5.073399 13.204045 3.408822 10.792007 48 H 9.405571 5.900045 11.153252 3.409488 8.751849 26 27 28 29 30 26 C 0.000000 27 C 2.414580 0.000000 28 C 1.385039 2.788983 0.000000 29 C 2.789348 1.385942 2.426865 0.000000 30 C 2.412611 2.412281 1.402991 1.401886 0.000000 31 C 3.718583 3.719482 2.452985 2.453524 1.428998 32 H 6.809108 6.140533 8.076825 7.519707 8.393304 33 H 5.726588 4.943863 6.826004 6.181800 7.027457 34 H 7.074701 6.498049 8.292439 7.804860 8.620658 35 H 6.231009 4.686847 7.171681 5.873215 7.023537 36 H 7.688406 6.365045 8.747679 7.605173 8.716787 37 H 6.514078 5.553704 7.612507 6.805008 7.744745 38 H 6.945481 5.267509 7.798338 6.342705 7.540749 39 H 8.815906 7.029072 9.702357 8.105100 9.391212 40 H 11.151683 10.242634 12.388746 11.573916 12.588169 41 H 11.226693 9.499927 12.161414 10.580382 11.872525 42 H 9.178304 8.506674 10.291311 9.695206 10.531985 43 H 2.922862 4.321914 4.258740 5.322778 5.301737 44 H 9.616675 8.134076 10.322528 8.951222 10.021480 45 H 1.085017 3.404481 2.130841 3.874261 3.389205 46 H 3.393044 1.084191 3.873094 2.148082 3.398856 47 H 2.147265 3.873749 1.084778 3.409340 2.158902 48 H 3.874230 2.148487 3.409508 1.084891 2.157816 31 32 33 34 35 31 C 0.000000 32 H 9.793741 0.000000 33 H 8.344309 3.257710 0.000000 34 H 9.981362 2.609180 1.779646 0.000000 35 H 8.265593 3.059485 4.253876 4.743301 0.000000 36 H 9.996200 2.498950 4.713940 4.530811 1.776340 37 H 9.054386 2.476534 4.852204 4.878344 1.774375 38 H 8.707243 4.034417 2.593444 3.459594 3.483033 39 H 10.540138 4.309408 4.529305 4.583008 3.537766 40 H 13.945891 4.494008 6.149432 4.651232 6.450955 41 H 13.017703 5.796823 6.603377 6.120197 5.557193 42 H 11.801699 4.912822 3.586159 2.548854 6.839748 43 H 6.636513 5.146396 4.666202 5.388166 5.922306 44 H 10.996539 6.969606 4.764512 5.189329 7.117321 45 H 4.581866 6.841676 5.923703 7.090423 6.697711 46 H 4.598665 5.572302 4.463238 5.995747 3.827005 47 H 2.674807 8.955001 7.711149 9.129818 8.191986 48 H 2.675879 8.048624 6.676853 8.331525 6.088727 36 37 38 39 40 36 H 0.000000 37 H 1.772624 0.000000 38 H 3.984660 4.817066 0.000000 39 H 3.154240 4.699222 2.421884 0.000000 40 H 4.950255 6.147325 6.059512 4.950857 0.000000 41 H 4.513658 6.281596 4.778444 2.500391 4.299678 42 H 6.419336 7.185764 4.509672 5.359264 4.682548 43 H 6.816051 5.593220 6.664668 8.345053 9.350503 44 H 7.263805 8.337754 3.667652 4.675233 7.145196 45 H 8.000271 6.728307 7.468441 9.319892 11.188690 46 H 5.532621 4.939293 4.362789 6.012658 9.487430 47 H 9.734159 8.527401 8.826545 10.759248 13.290979 48 H 7.850065 7.216748 6.432799 8.080959 11.916668 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483503 7.606887 0.000000 44 H 5.819612 4.166195 9.291280 0.000000 45 H 11.664273 9.218208 2.261334 10.089783 0.000000 46 H 8.481799 7.958992 4.792025 7.389405 4.297007 47 H 13.212136 11.101545 4.708436 11.247990 2.453854 48 H 10.525009 10.103387 6.344466 8.921674 4.959116 46 47 48 46 H 0.000000 47 H 4.957869 0.000000 48 H 2.481271 4.304858 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2739983 0.0625516 0.0595603 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5704635699 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000002 -0.000049 0.000050 Rot= 1.000000 -0.000040 -0.000005 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= 42030147. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2237. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1349 328. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2237. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2727 1899. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531397 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 -0.000004321 -0.000002267 -0.000011395 2 9 -0.000000639 -0.000000612 -0.000004931 3 9 0.000005093 0.000000771 0.000003063 4 8 0.000014427 0.000000563 -0.000003277 5 7 0.000018181 0.000001004 0.000007899 6 7 0.000011530 0.000000784 -0.000010432 7 7 0.000003564 -0.000010674 -0.000009569 8 7 -0.000006717 0.000001338 0.000002751 9 7 0.000003192 0.000005841 -0.000001850 10 6 -0.000009038 -0.000001060 0.000007858 11 6 -0.000002860 -0.000006040 -0.000003318 12 6 -0.000002869 0.000002760 0.000006627 13 6 0.000001521 0.000003484 -0.000016737 14 6 0.000001773 -0.000003285 -0.000007928 15 6 -0.000003784 -0.000002998 0.000022728 16 6 -0.000014471 -0.000005267 0.000013448 17 6 0.000002225 0.000000476 0.000003562 18 6 -0.000014911 -0.000002580 -0.000005602 19 6 0.000017461 -0.000000252 0.000013483 20 6 -0.000005668 0.000000623 0.000003444 21 6 -0.000010199 -0.000001146 -0.000006827 22 6 0.000007504 -0.000000764 0.000002793 23 6 -0.000006067 0.000004957 -0.000016351 24 6 0.000005171 0.000001197 0.000002720 25 6 -0.000005311 0.000001495 0.000025455 26 6 0.000005891 -0.000001793 0.000003492 27 6 0.000000444 0.000004396 -0.000015593 28 6 -0.000000677 -0.000004051 0.000009505 29 6 -0.000003359 0.000000978 -0.000000157 30 6 0.000002310 0.000006394 -0.000008615 31 6 -0.000009606 -0.000007552 0.000003754 32 1 0.000003401 0.000001969 -0.000002922 33 1 0.000000015 -0.000003766 -0.000001731 34 1 0.000001188 0.000001748 0.000000446 35 1 0.000000118 0.000002111 -0.000002134 36 1 0.000001565 0.000003242 -0.000000411 37 1 -0.000002482 0.000002757 -0.000001558 38 1 -0.000006652 0.000003367 -0.000000278 39 1 0.000000554 0.000001968 0.000000719 40 1 -0.000003108 -0.000001725 -0.000001319 41 1 -0.000001378 0.000002779 -0.000000868 42 1 0.000002817 0.000002084 0.000002494 43 1 0.000001200 -0.000003994 -0.000002157 44 1 0.000001366 -0.000001268 0.000004630 45 1 0.000000333 -0.000000953 -0.000003181 46 1 0.000002336 0.000001280 0.000001114 47 1 0.000000674 -0.000001093 -0.000000645 48 1 -0.000001738 0.000002776 -0.000002197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025455 RMS 0.000006475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011917 RMS 0.000003173 Search for a local minimum. Step number 16 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 DE= -2.26D-08 DEPred=-1.79D-08 R= 1.26D+00 Trust test= 1.26D+00 RLast= 4.01D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00284 0.00343 0.00438 0.00710 Eigenvalues --- 0.00751 0.00974 0.01284 0.01465 0.01498 Eigenvalues --- 0.01736 0.01795 0.01974 0.01994 0.02051 Eigenvalues --- 0.02062 0.02125 0.02132 0.02162 0.02167 Eigenvalues --- 0.02171 0.02172 0.02192 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02269 0.02279 Eigenvalues --- 0.02436 0.02472 0.02504 0.02893 0.03221 Eigenvalues --- 0.03878 0.04854 0.04939 0.05365 0.05606 Eigenvalues --- 0.05691 0.05740 0.05883 0.06358 0.06672 Eigenvalues --- 0.06869 0.08174 0.08470 0.09357 0.12791 Eigenvalues --- 0.14605 0.15734 0.15956 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16007 Eigenvalues --- 0.16065 0.16132 0.16250 0.16542 0.17076 Eigenvalues --- 0.17841 0.18884 0.19859 0.21985 0.22227 Eigenvalues --- 0.22620 0.22807 0.23499 0.24001 0.24076 Eigenvalues --- 0.24374 0.24707 0.24846 0.24984 0.25014 Eigenvalues --- 0.25158 0.25554 0.25830 0.25936 0.26523 Eigenvalues --- 0.26888 0.27708 0.28429 0.29278 0.30694 Eigenvalues --- 0.31865 0.32972 0.33549 0.34429 0.34475 Eigenvalues --- 0.34480 0.34608 0.34739 0.34865 0.35094 Eigenvalues --- 0.35398 0.35401 0.35470 0.35482 0.35538 Eigenvalues --- 0.35557 0.35613 0.35791 0.35902 0.36023 Eigenvalues --- 0.37170 0.41504 0.41728 0.42191 0.42600 Eigenvalues --- 0.42678 0.43076 0.44737 0.45352 0.46335 Eigenvalues --- 0.46473 0.46658 0.47350 0.47515 0.47570 Eigenvalues --- 0.48412 0.48526 0.49053 0.51050 0.52774 Eigenvalues --- 0.52974 0.54236 0.55828 0.56958 0.62286 Eigenvalues --- 0.63197 0.69443 1.27519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.82877616D-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: 1.50266 -0.50266 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00054340 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30877 -0.00001 -0.00004 -0.00003 -0.00007 3.30871 R2 3.23674 0.00000 0.00001 0.00001 0.00002 3.23676 R3 2.55670 -0.00000 -0.00000 -0.00001 -0.00001 2.55668 R4 2.53281 -0.00001 0.00001 -0.00000 0.00000 2.53281 R5 2.65503 0.00001 0.00001 0.00002 0.00003 2.65506 R6 1.84668 0.00000 0.00000 0.00000 0.00001 1.84669 R7 2.55340 -0.00000 0.00002 -0.00000 0.00001 2.55341 R8 2.73892 -0.00001 0.00000 -0.00001 -0.00001 2.73890 R9 2.53711 0.00001 -0.00001 0.00001 -0.00000 2.53711 R10 2.45335 0.00001 -0.00000 0.00001 0.00001 2.45336 R11 2.60257 -0.00001 -0.00001 -0.00001 -0.00002 2.60255 R12 2.50168 0.00001 0.00000 0.00001 0.00001 2.50169 R13 2.50132 -0.00001 -0.00000 -0.00000 -0.00001 2.50131 R14 2.55737 -0.00001 -0.00001 -0.00001 -0.00002 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 -0.00000 2.19807 R16 2.95223 0.00000 -0.00002 0.00001 -0.00001 2.95222 R17 2.92378 0.00000 0.00000 -0.00000 -0.00000 2.92378 R18 2.90090 0.00000 0.00001 -0.00000 0.00001 2.90091 R19 2.89344 0.00000 0.00001 0.00000 0.00001 2.89345 R20 2.84521 0.00000 0.00001 0.00001 0.00001 2.84523 R21 2.06809 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06555 -0.00000 0.00000 -0.00000 -0.00000 2.06555 R23 2.05964 -0.00000 0.00000 -0.00000 0.00000 2.05965 R24 2.63748 0.00001 0.00001 0.00002 0.00003 2.63751 R25 2.64003 -0.00000 -0.00001 -0.00001 -0.00002 2.64001 R26 2.06150 0.00000 -0.00000 -0.00000 -0.00000 2.06150 R27 2.06549 -0.00000 0.00000 -0.00000 -0.00000 2.06549 R28 2.06576 -0.00000 0.00000 -0.00000 -0.00000 2.06576 R29 2.61776 -0.00001 -0.00000 -0.00001 -0.00001 2.61774 R30 2.62980 0.00000 0.00001 0.00001 0.00002 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59583 0.00000 0.00001 0.00000 0.00001 2.59584 R33 2.77839 0.00001 0.00001 0.00001 0.00002 2.77841 R34 2.62146 0.00001 0.00000 0.00002 0.00002 2.62148 R35 2.04734 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61984 -0.00000 -0.00001 -0.00001 -0.00002 2.61982 R37 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R38 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04311 R39 2.04207 0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65193 0.00000 0.00000 0.00000 0.00001 2.65193 R41 2.65113 0.00001 -0.00000 0.00001 0.00001 2.65114 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61734 -0.00000 -0.00001 -0.00001 -0.00002 2.61733 R44 2.05038 -0.00000 0.00001 -0.00000 0.00000 2.05039 R45 2.61905 -0.00001 0.00000 -0.00000 -0.00000 2.61905 R46 2.04882 -0.00000 -0.00000 -0.00000 -0.00001 2.04882 R47 2.65127 0.00001 0.00000 0.00001 0.00001 2.65128 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04994 R49 2.64918 0.00000 -0.00001 0.00000 -0.00001 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00001 2.05015 R51 2.70042 -0.00001 0.00000 -0.00001 -0.00000 2.70041 A1 1.56244 -0.00000 0.00001 0.00000 0.00001 1.56245 A2 1.87108 -0.00000 0.00000 -0.00001 -0.00001 1.87107 A3 2.09739 0.00000 -0.00001 -0.00000 -0.00002 2.09738 A4 1.90987 -0.00000 0.00000 0.00001 0.00001 1.90987 A5 2.27548 -0.00000 0.00001 -0.00001 0.00000 2.27548 A6 1.95773 -0.00000 0.00001 -0.00001 -0.00000 1.95772 A7 1.79306 -0.00001 0.00000 -0.00002 -0.00002 1.79304 A8 1.79128 -0.00001 0.00002 -0.00002 -0.00000 1.79128 A9 1.87343 -0.00000 -0.00001 -0.00000 -0.00001 1.87342 A10 1.90506 -0.00000 -0.00001 -0.00004 -0.00004 1.90502 A11 1.93200 0.00000 -0.00000 -0.00000 -0.00000 1.93199 A12 1.91905 0.00000 0.00001 0.00003 0.00004 1.91908 A13 1.90757 -0.00000 0.00001 0.00000 0.00001 1.90758 A14 1.92605 0.00000 -0.00001 0.00001 0.00000 1.92605 A15 1.94137 -0.00000 -0.00001 -0.00000 -0.00001 1.94136 A16 1.97153 0.00000 0.00001 0.00001 0.00002 1.97155 A17 1.85485 -0.00000 0.00001 -0.00001 0.00001 1.85486 A18 1.91941 -0.00000 0.00002 -0.00000 0.00001 1.91943 A19 1.90071 0.00000 -0.00001 0.00000 -0.00000 1.90071 A20 1.87240 -0.00000 -0.00003 -0.00000 -0.00003 1.87237 A21 1.94734 -0.00000 0.00002 -0.00005 -0.00003 1.94731 A22 1.89258 0.00000 -0.00001 0.00002 0.00001 1.89259 A23 1.87730 -0.00000 -0.00000 0.00000 -0.00000 1.87730 A24 1.89470 -0.00000 -0.00000 -0.00002 -0.00002 1.89468 A25 1.94468 0.00000 -0.00001 0.00004 0.00003 1.94471 A26 1.90630 -0.00000 0.00000 0.00001 0.00001 1.90632 A27 2.14906 -0.00000 -0.00002 -0.00001 -0.00003 2.14903 A28 2.10524 0.00000 0.00001 0.00001 0.00002 2.10525 A29 2.02887 0.00000 0.00001 0.00001 0.00002 2.02889 A30 1.92418 0.00000 -0.00002 0.00000 -0.00001 1.92417 A31 1.93106 -0.00000 -0.00001 -0.00001 -0.00001 1.93104 A32 1.92024 -0.00000 0.00001 -0.00001 0.00000 1.92024 A33 1.89987 0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89659 0.00000 0.00001 0.00001 0.00002 1.89661 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98153 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Maximum Force 0.000012 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.003357 0.000006 NO RMS Displacement 0.000543 0.000004 NO Predicted change in Energy=-9.143873D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747727 -1.721122 2.572093 2 9 0 -3.568631 -1.111012 1.745572 3 9 0 -7.012627 -1.111246 -1.421734 4 8 0 -0.870927 0.268268 -1.268255 5 7 0 -2.116162 2.042174 0.709092 6 7 0 1.546219 -1.023661 0.239215 7 7 0 -1.807541 2.735775 -0.408686 8 7 0 -3.469393 3.764149 0.715954 9 7 0 8.641348 0.970400 -1.663776 10 6 0 -1.557712 -0.217421 -0.142890 11 6 0 -0.889008 -1.569767 0.262833 12 6 0 -1.426291 0.803984 1.011788 13 6 0 -3.036657 -0.461966 -0.473706 14 6 0 -0.805814 -2.526880 -0.929406 15 6 0 0.475023 -1.390315 0.874499 16 6 0 -3.968632 -0.892929 0.471648 17 6 0 -3.518013 -0.264048 -1.770172 18 6 0 2.648209 -0.974376 1.063778 19 6 0 -5.305176 -1.118031 0.185478 20 6 0 -4.850918 -0.476803 -2.108933 21 6 0 -3.108483 2.667133 1.362731 22 6 0 2.400814 -1.320976 2.369765 23 6 0 -5.724053 -0.900650 -1.119007 24 6 0 3.942703 -0.566276 0.498595 25 6 0 -2.649260 3.756425 -0.360489 26 6 0 5.123695 -0.598103 1.255966 27 6 0 4.007437 -0.131110 -0.833558 28 6 0 6.332037 -0.203839 0.705715 29 6 0 5.211063 0.264862 -1.395094 30 6 0 6.383300 0.231792 -0.626951 31 6 0 7.627960 0.638875 -1.198907 32 1 0 -1.533013 -2.012722 1.028812 33 1 0 -0.366492 1.026215 1.160698 34 1 0 -1.844634 0.412636 1.939018 35 1 0 -0.148692 -2.116820 -1.697585 36 1 0 -1.796118 -2.690279 -1.362151 37 1 0 -0.407372 -3.492461 -0.607108 38 1 0 -1.058626 1.225267 -1.330645 39 1 0 -2.812042 0.059054 -2.526842 40 1 0 -5.991242 -1.450749 0.955143 41 1 0 -5.211545 -0.319834 -3.119207 42 1 0 -3.523852 2.297789 2.290080 43 1 0 3.083894 -1.358558 3.206257 44 1 0 -2.662278 4.517505 -1.128626 45 1 0 5.106229 -0.939927 2.285585 46 1 0 3.095650 -0.107520 -1.419690 47 1 0 7.239297 -0.233361 1.299647 48 1 0 5.250196 0.601277 -2.425768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436927 0.000000 3 F 8.749040 4.678988 0.000000 4 O 4.618007 4.273544 6.296595 0.000000 5 N 5.082817 3.623057 6.201601 2.933812 0.000000 6 N 2.562491 5.332770 8.718961 3.127962 4.799288 7 N 5.939560 4.747635 6.551241 2.775734 1.351205 8 N 7.163626 4.983689 6.394818 4.786470 2.190086 9 N 9.353936 12.846771 15.793631 9.546349 11.068117 10 C 3.866174 2.899756 5.673664 1.404997 2.478610 11 C 2.834517 3.096668 6.367631 2.392266 3.840726 12 C 3.679276 2.965682 6.387275 2.407077 1.449366 13 C 5.018359 2.372647 4.138679 2.419698 2.918397 14 C 3.914490 4.097969 6.385212 2.816365 5.027717 15 C 1.750893 4.145832 7.836803 3.025538 4.303903 16 C 5.228940 1.352939 3.591443 3.737836 3.478916 17 C 6.258983 3.616679 3.612684 2.746334 3.664779 18 C 2.538598 6.255607 9.976386 4.400780 5.650187 19 C 6.534316 2.334423 2.344902 4.868032 4.520053 20 C 7.403051 4.111409 2.355366 4.135481 4.665341 21 C 5.965710 3.825270 6.105059 4.205152 1.342579 22 C 1.712820 6.005663 10.150485 5.144432 5.871260 23 C 7.495421 3.591087 1.340305 4.994144 5.001903 24 C 3.980067 7.633599 11.135704 5.195118 6.599861 25 C 7.081178 5.382628 6.622646 4.019173 2.089702 26 C 4.705577 8.721200 12.438799 6.561843 7.725649 27 C 4.975169 8.062812 11.079190 4.913950 6.678428 28 C 6.080299 9.996374 13.543615 7.483457 8.741662 29 C 6.293177 9.425489 12.300934 6.083313 7.827813 30 C 6.768119 10.318572 13.486523 7.282610 8.792232 31 C 8.193146 11.708788 14.746504 8.507246 10.027842 32 H 2.769209 2.338925 6.069927 3.304208 4.109071 33 H 3.283501 3.894036 7.443710 2.593984 2.073033 34 H 3.416730 2.308915 6.350199 3.354930 2.059574 35 H 4.380673 4.956103 6.942685 2.528753 5.192327 36 H 4.784213 3.910733 5.450584 3.101257 5.175770 37 H 3.818274 4.604342 7.068465 3.846438 5.940078 38 H 5.213011 4.606673 6.396696 0.977226 2.438492 39 H 6.468394 4.493885 4.498420 2.322873 3.858534 40 H 6.935513 2.570844 2.609221 5.840904 5.222768 41 H 8.358674 5.195305 2.598393 4.755297 5.460435 42 H 5.871760 3.452307 6.129489 4.880442 2.132241 43 H 2.447712 6.815495 11.109420 6.189381 6.696372 44 H 8.015231 6.384567 7.119992 4.613508 3.130929 45 H 4.437217 8.693336 12.674393 7.058039 7.971273 46 H 4.904160 7.445705 10.157989 3.987214 6.026266 47 H 6.780342 10.852670 14.535954 8.521824 9.646317 48 H 7.116486 9.904732 12.422466 6.238499 8.134295 6 7 8 9 10 6 N 0.000000 7 N 5.079454 0.000000 8 N 6.950307 2.254799 0.000000 9 N 7.611734 10.671039 12.654572 0.000000 10 C 3.229616 2.975639 4.499448 10.380021 0.000000 11 C 2.495821 4.453352 5.942589 10.049475 1.562248 12 C 3.573930 2.427944 3.608927 10.418430 1.547197 13 C 4.671885 3.426442 4.411643 11.825554 1.535096 14 C 3.026120 5.382392 7.027012 10.100452 2.552951 15 C 1.298261 4.886848 6.492461 8.871565 2.557885 16 C 5.521295 4.314255 4.690128 12.924535 2.578081 17 C 5.501009 3.711914 4.733874 12.222325 2.548137 18 C 1.377213 5.982231 7.745944 6.865814 4.440586 19 C 6.852256 5.238158 5.242822 14.222757 3.868127 20 C 6.836390 4.740638 5.279609 13.576958 3.844192 21 C 6.045701 2.198881 1.323639 12.251415 3.604502 22 C 2.314729 6.472038 7.940587 7.775867 4.816763 23 C 7.397078 5.391401 5.496446 14.496977 4.333359 24 C 2.453490 6.692683 8.587140 5.395784 5.548673 25 C 6.388342 1.323835 1.353295 11.702065 4.126776 26 C 3.743423 7.869424 9.652047 4.833112 6.836879 27 C 2.829326 6.497194 8.571874 4.834843 5.608508 28 C 4.877887 8.725592 10.574169 3.510874 7.935267 29 C 4.214538 7.505945 9.594365 3.512382 6.900502 30 C 5.071859 8.567815 10.552558 2.592166 7.968424 31 C 6.466822 9.697944 11.686970 1.163171 9.285741 32 H 3.329170 4.968902 6.100793 10.939225 2.143968 33 H 2.951200 2.731700 4.161980 9.440441 2.159856 34 H 4.055881 3.303039 3.920251 11.101669 2.194000 35 H 2.796233 5.287790 7.172030 9.316484 2.830218 36 H 4.063645 5.509201 6.984125 11.064910 2.767393 37 H 3.260024 6.386765 7.986541 10.144604 3.502095 38 H 3.782507 1.921593 4.055402 9.709038 1.934217 39 H 5.274257 3.558152 4.967450 11.521960 2.707953 40 H 7.583422 6.073744 5.797594 15.060989 4.731064 41 H 7.579034 5.317040 5.867066 13.988767 4.713751 42 H 6.398726 3.228140 2.151987 12.860288 4.013892 43 H 3.358562 7.331952 8.682701 7.747681 5.836393 44 H 7.091330 2.103200 2.149757 11.859187 4.960975 45 H 4.107105 8.280707 9.906229 5.634169 7.129349 46 H 2.447859 5.757408 7.915212 5.654755 4.826601 47 H 5.844675 9.673648 11.445384 3.492372 8.914513 48 H 4.843759 7.644368 9.793130 3.495253 7.226992 11 12 13 14 15 11 C 0.000000 12 C 2.546429 0.000000 13 C 2.526284 2.530336 0.000000 14 C 1.531150 3.904853 3.073791 0.000000 15 C 1.505629 2.906681 3.874453 2.487247 0.000000 16 C 3.160032 3.103991 1.395708 3.825724 4.489516 17 C 3.570670 3.640783 1.397032 3.630884 4.920072 18 C 3.675311 4.445990 5.911356 4.279408 2.220714 19 C 4.439887 4.407117 2.451760 4.844799 5.827486 20 C 4.745164 4.807014 2.442485 4.685826 6.172603 21 C 4.907868 2.534611 3.628901 6.126495 5.435326 22 C 3.914586 4.583263 6.195912 4.756175 2.439118 23 C 5.072954 5.090856 2.798384 5.183594 6.530114 24 C 4.940446 5.564807 7.047532 5.332126 3.584012 25 C 5.644054 3.477888 4.237655 6.572814 6.146160 26 C 6.171145 6.702819 8.342760 6.607201 4.731096 27 C 5.219864 5.814216 7.061035 5.377387 4.120802 28 C 7.362431 7.829498 9.446168 7.682387 5.978363 29 C 6.582207 7.080833 8.330793 6.649323 5.506427 30 C 7.544785 8.000161 9.446712 7.706173 6.308194 31 C 8.919278 9.321689 10.745781 9.012390 7.718881 32 H 1.094383 2.818778 2.631226 2.151231 2.107940 33 H 2.796123 1.093040 3.466373 4.145602 2.574815 34 H 2.766359 1.089918 2.829680 4.236479 3.124843 35 H 2.165773 4.183785 3.546373 1.090897 2.744531 36 H 2.172319 4.240547 2.700676 1.093009 3.442469 37 H 2.164607 4.703027 4.014328 1.093151 2.718970 38 H 3.221825 2.408246 2.737463 3.781998 3.749134 39 H 3.759442 3.872612 2.130089 3.641950 4.947180 40 H 5.150365 5.091739 3.427664 5.621232 6.467051 41 H 5.628930 5.714563 3.427683 5.392285 7.030837 42 H 5.100012 2.874934 3.936003 6.405486 5.621119 43 H 4.948969 5.462056 7.197718 5.796422 3.499187 44 H 6.491189 4.460860 5.036290 7.287627 6.982658 45 H 6.358544 6.880233 8.610966 6.914249 4.862312 46 H 4.565802 5.214487 6.214958 4.616828 3.711678 47 H 8.302427 8.732203 10.430353 8.657524 6.875659 48 H 7.044986 7.512214 8.579799 6.978519 6.136813 16 17 18 19 20 16 C 0.000000 17 C 2.371562 0.000000 18 C 6.643782 6.823353 0.000000 19 C 1.385249 2.783488 8.003024 0.000000 20 C 2.758802 1.391639 8.157855 2.425251 0.000000 21 C 3.769341 4.309829 6.818319 4.531982 4.997286 22 C 6.660024 7.299911 1.373659 8.012152 8.564986 23 C 2.368912 2.386606 8.652443 1.387225 1.386349 24 C 7.918121 7.803905 1.470269 9.269614 9.172512 25 C 4.904048 4.348120 7.243770 5.577839 5.081788 26 C 9.130853 9.162326 2.511284 10.496553 10.527591 27 C 8.117981 7.584677 2.481629 9.420043 8.956369 28 C 10.326346 10.156630 3.780545 11.684653 11.534958 29 C 9.438856 8.753125 3.761646 10.723893 10.114499 30 C 10.470645 9.979419 4.273676 11.794173 11.353679 31 C 11.816011 11.197068 5.702652 13.125138 12.561659 32 H 2.737994 3.851286 4.308364 3.967481 4.817986 33 H 4.139241 4.492980 3.619417 5.471695 5.749750 34 H 2.892930 4.125069 4.782833 4.170515 5.120035 35 H 4.560199 3.845823 4.093038 5.579680 4.996978 36 H 3.363496 3.002999 5.346167 4.144950 3.845642 37 H 4.539147 4.631572 4.297579 5.500418 5.576269 38 H 4.025313 2.908579 4.930753 5.081620 4.228978 39 H 3.351852 1.084131 6.616258 3.867548 2.149141 40 H 2.153110 3.866842 8.653257 1.083408 3.411374 41 H 3.842851 2.165884 8.927571 3.401003 1.084133 42 H 3.699352 4.800906 7.092617 4.389794 5.367567 43 H 7.578458 8.339543 2.219827 8.919611 9.591141 44 H 5.791393 4.899706 7.947873 6.361686 5.540240 45 H 9.254495 9.554242 2.745152 10.622595 10.893625 46 H 7.355141 6.624793 2.668193 8.612292 7.984946 47 H 11.257810 11.186799 4.656482 12.624889 12.563876 48 H 9.778265 8.835162 4.629249 11.008656 10.163422 21 22 23 24 25 21 C 0.000000 22 C 6.875427 0.000000 23 C 5.072407 8.852213 0.000000 24 C 7.805183 2.539344 9.806865 0.000000 25 C 2.089720 7.664043 5.631877 7.929549 0.000000 26 C 8.856744 3.029385 11.108810 1.403341 9.055036 27 C 7.955512 3.776016 9.766042 1.402923 7.723235 28 C 9.889265 4.412660 12.213290 2.425526 9.873408 29 C 9.087978 4.958482 11.000518 2.426022 8.662915 30 C 9.999183 5.220305 12.170149 2.803619 9.699545 31 C 11.222612 6.625669 13.440713 4.232614 10.772340 32 H 4.949207 4.213272 4.838869 5.688303 6.038147 33 H 3.201866 3.824805 6.132970 4.641504 3.870283 34 H 2.648052 4.605951 5.111372 6.043704 4.137159 35 H 6.404069 4.865869 5.735719 4.895601 6.521938 36 H 6.152167 5.780695 4.323259 6.395923 6.579603 37 H 7.008343 4.632821 5.936886 5.358012 7.591655 38 H 3.679017 5.669578 5.131327 5.618633 3.142941 39 H 4.692413 7.283894 3.373846 7.427710 4.288372 40 H 5.043153 8.511440 2.162429 9.983686 6.325693 41 H 5.782094 9.438173 2.144950 9.846292 5.549028 42 H 1.081167 6.942873 5.166505 8.195225 3.149293 43 H 7.612510 1.080615 9.823315 2.949016 8.470761 44 H 3.135257 8.483014 6.223420 8.492259 1.081410 45 H 9.019093 2.733414 11.352876 2.164889 9.444843 46 H 7.343829 4.039213 8.860396 2.146572 7.003997 47 H 10.746785 5.073359 13.203924 3.408820 10.791572 48 H 9.406806 5.900099 11.153365 3.409489 8.753385 26 27 28 29 30 26 C 0.000000 27 C 2.414586 0.000000 28 C 1.385031 2.788981 0.000000 29 C 2.789348 1.385940 2.426863 0.000000 30 C 2.412614 2.412282 1.402998 1.401883 0.000000 31 C 3.718583 3.719481 2.452992 2.453521 1.428996 32 H 6.809148 6.140478 8.076847 7.519658 8.393295 33 H 5.726223 4.944463 6.825711 6.182301 7.027551 34 H 7.074303 6.498429 8.292107 7.805191 8.620661 35 H 6.231214 4.686470 7.171834 5.872894 7.023472 36 H 7.688664 6.364747 8.747878 7.604901 8.716759 37 H 6.514680 5.553422 7.613027 6.804793 7.744913 38 H 6.945238 5.268003 7.798141 6.343148 7.540851 39 H 8.815748 7.029130 9.702202 8.105147 9.391152 40 H 11.151651 10.242778 12.388713 11.574047 12.588219 41 H 11.226609 9.499970 12.161323 10.580415 11.872491 42 H 9.177998 8.507466 10.291108 9.695980 10.532287 43 H 2.922792 4.321998 4.258699 5.322854 5.301771 44 H 9.616502 8.135220 10.322481 8.952401 10.022051 45 H 1.085019 3.404495 2.130826 3.874262 3.389204 46 H 3.393048 1.084188 3.873090 2.148079 3.398854 47 H 2.147258 3.873750 1.084780 3.409339 2.158907 48 H 3.874232 2.148481 3.409513 1.084894 2.157819 31 32 33 34 35 31 C 0.000000 32 H 9.793728 0.000000 33 H 8.344400 3.257806 0.000000 34 H 9.981373 2.609203 1.779654 0.000000 35 H 8.265522 3.059480 4.253926 4.743337 0.000000 36 H 9.996157 2.499003 4.713908 4.530801 1.776339 37 H 9.054541 2.476475 4.852343 4.878346 1.774385 38 H 8.707352 4.034433 2.593349 3.459606 3.483127 39 H 10.540078 4.309390 4.529246 4.583100 3.537729 40 H 13.945936 4.494113 6.149425 4.651298 6.451047 41 H 13.017663 5.796855 6.603330 6.120314 5.557215 42 H 11.802030 4.912712 3.586269 2.548886 6.839733 43 H 6.636546 5.146360 4.666542 5.388266 5.922182 44 H 10.997168 6.969480 4.764531 5.189310 7.117310 45 H 4.581859 6.841776 5.922986 7.089714 6.698128 46 H 4.598661 5.572205 4.464323 5.996490 3.826260 47 H 2.674814 8.955048 7.710633 9.129289 8.192265 48 H 2.675885 8.048542 6.677611 8.332080 6.088210 36 37 38 39 40 36 H 0.000000 37 H 1.772625 0.000000 38 H 3.984518 4.817114 0.000000 39 H 3.153956 4.699050 2.421860 0.000000 40 H 4.950289 6.147261 6.059422 4.950863 0.000000 41 H 4.513468 6.281423 4.778391 2.500413 4.299678 42 H 6.419087 7.185620 4.509688 5.359230 4.682052 43 H 6.816036 5.593231 6.664841 8.345065 9.350621 44 H 7.263396 8.337634 3.667608 4.674957 7.144519 45 H 8.000757 6.729257 7.467973 9.319680 11.188605 46 H 5.532029 4.938550 4.363744 6.012849 9.487661 47 H 9.734492 8.528130 8.826186 10.759040 13.290895 48 H 7.849596 7.216252 6.433498 8.081083 11.916850 41 42 43 44 45 41 H 0.000000 42 H 6.241846 0.000000 43 H 10.483546 7.607270 0.000000 44 H 5.819022 4.166173 9.291815 0.000000 45 H 11.664165 9.217436 2.261134 10.089109 0.000000 46 H 8.481917 7.960258 4.792141 7.391165 4.297022 47 H 13.212010 11.101038 4.708355 11.247597 2.453831 48 H 10.525081 10.104518 6.344566 8.923378 4.959121 46 47 48 46 H 0.000000 47 H 4.957867 0.000000 48 H 2.481261 4.304865 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740112 0.0625499 0.0595601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5766232245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000007 -0.000023 0.000004 Rot= 1.000000 -0.000019 -0.000002 0.000003 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1267. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2466 744. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1267. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2578 204. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531397 A.U. after 6 cycles NFock= 6 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000001980 -0.000002204 0.000000784 2 9 0.000000406 -0.000001327 -0.000002835 3 9 0.000006150 0.000001379 0.000002313 4 8 0.000009224 -0.000004266 -0.000000240 5 7 0.000008231 -0.000009880 -0.000004143 6 7 0.000005329 0.000003627 -0.000010672 7 7 0.000006334 0.000005562 0.000011839 8 7 -0.000007730 0.000003506 0.000003834 9 7 0.000007438 0.000005323 -0.000003507 10 6 -0.000004751 0.000003530 -0.000003089 11 6 -0.000002442 -0.000006461 -0.000001876 12 6 -0.000003969 -0.000002081 0.000009310 13 6 0.000002630 0.000000691 0.000000614 14 6 0.000001834 0.000000494 -0.000003570 15 6 -0.000004192 -0.000001399 0.000005518 16 6 -0.000007915 -0.000001567 0.000001299 17 6 -0.000001137 -0.000000097 -0.000000615 18 6 -0.000004652 -0.000005584 -0.000002673 19 6 0.000012563 -0.000000818 0.000009840 20 6 0.000001912 0.000002798 0.000001161 21 6 -0.000000553 0.000005049 0.000003816 22 6 0.000000988 -0.000000205 -0.000001160 23 6 -0.000011221 0.000001297 -0.000008567 24 6 0.000000425 0.000001140 0.000001141 25 6 -0.000007106 -0.000002600 0.000005373 26 6 0.000000864 -0.000003699 0.000005012 27 6 0.000001154 0.000002742 -0.000007790 28 6 0.000006714 -0.000000864 0.000004185 29 6 -0.000003653 0.000002433 -0.000005119 30 6 0.000001879 0.000003005 -0.000003223 31 6 -0.000013482 -0.000005314 0.000005212 32 1 -0.000000863 0.000002194 -0.000003569 33 1 0.000000678 -0.000003758 0.000000136 34 1 0.000002162 0.000001348 -0.000000400 35 1 0.000000615 0.000001338 -0.000003371 36 1 0.000002024 0.000002056 -0.000000566 37 1 -0.000000848 0.000002153 -0.000002022 38 1 -0.000007082 0.000000154 0.000000123 39 1 -0.000000809 0.000002368 0.000000221 40 1 -0.000002599 -0.000001229 -0.000001526 41 1 -0.000001191 0.000002695 -0.000000443 42 1 0.000003844 -0.000001704 0.000001564 43 1 -0.000000431 -0.000003512 -0.000001290 44 1 0.000000970 -0.000000249 0.000004700 45 1 0.000000594 -0.000000464 -0.000004754 46 1 0.000001049 0.000001256 0.000000699 47 1 -0.000000426 -0.000001098 -0.000001577 48 1 -0.000000939 0.000002243 -0.000000097 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013482 RMS 0.000004269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009141 RMS 0.000002510 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= -9.37D-09 DEPred=-9.14D-09 R= 1.03D+00 Trust test= 1.03D+00 RLast= 2.25D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00054 0.00277 0.00335 0.00476 0.00613 Eigenvalues --- 0.00766 0.00975 0.01289 0.01352 0.01495 Eigenvalues --- 0.01733 0.01795 0.01969 0.01986 0.02049 Eigenvalues --- 0.02062 0.02125 0.02132 0.02163 0.02170 Eigenvalues --- 0.02171 0.02172 0.02192 0.02203 0.02207 Eigenvalues --- 0.02229 0.02238 0.02262 0.02270 0.02279 Eigenvalues --- 0.02426 0.02472 0.02507 0.02893 0.03878 Eigenvalues --- 0.04156 0.04858 0.05007 0.05408 0.05610 Eigenvalues --- 0.05687 0.05740 0.05900 0.06377 0.06751 Eigenvalues --- 0.06984 0.08242 0.08490 0.09359 0.12667 Eigenvalues --- 0.14620 0.15744 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16006 0.16007 Eigenvalues --- 0.16072 0.16123 0.16316 0.16531 0.17171 Eigenvalues --- 0.17879 0.18887 0.21034 0.21985 0.22219 Eigenvalues --- 0.22601 0.22994 0.23466 0.24010 0.24133 Eigenvalues --- 0.24365 0.24687 0.24864 0.24983 0.25014 Eigenvalues --- 0.25196 0.25534 0.25842 0.26151 0.26527 Eigenvalues --- 0.26918 0.27708 0.28510 0.29337 0.30926 Eigenvalues --- 0.31786 0.33093 0.33477 0.34428 0.34481 Eigenvalues --- 0.34493 0.34595 0.34795 0.35054 0.35162 Eigenvalues --- 0.35396 0.35403 0.35479 0.35501 0.35537 Eigenvalues --- 0.35613 0.35727 0.35779 0.35942 0.36137 Eigenvalues --- 0.37285 0.41494 0.41678 0.42274 0.42711 Eigenvalues --- 0.42816 0.44277 0.44679 0.45459 0.46310 Eigenvalues --- 0.46464 0.46657 0.47313 0.47513 0.47567 Eigenvalues --- 0.48448 0.48781 0.48896 0.49874 0.52881 Eigenvalues --- 0.53082 0.53737 0.55957 0.57028 0.62145 Eigenvalues --- 0.63422 0.67003 1.28059 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-4.72796395D-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: 1.66697 -0.66697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00046334 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30871 0.00000 -0.00004 0.00000 -0.00004 3.30867 R2 3.23676 -0.00000 0.00001 -0.00000 0.00001 3.23677 R3 2.55668 -0.00000 -0.00001 -0.00000 -0.00001 2.55667 R4 2.53281 -0.00001 0.00000 -0.00001 -0.00000 2.53281 R5 2.65506 0.00000 0.00002 0.00000 0.00002 2.65508 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55341 -0.00000 0.00001 -0.00000 0.00001 2.55341 R8 2.73890 0.00000 -0.00001 0.00000 -0.00000 2.73890 R9 2.53711 0.00001 -0.00000 0.00000 0.00000 2.53711 R10 2.45336 0.00001 0.00001 0.00001 0.00002 2.45337 R11 2.60255 -0.00000 -0.00001 0.00000 -0.00001 2.60254 R12 2.50169 0.00000 0.00001 0.00000 0.00001 2.50170 R13 2.50131 0.00000 -0.00000 0.00001 0.00000 2.50132 R14 2.55736 -0.00000 -0.00001 0.00000 -0.00001 2.55734 R15 2.19807 0.00001 -0.00000 0.00000 0.00000 2.19808 R16 2.95222 -0.00000 -0.00000 -0.00000 -0.00001 2.95221 R17 2.92378 0.00001 -0.00000 0.00002 0.00002 2.92380 R18 2.90091 0.00000 0.00001 -0.00000 0.00000 2.90091 R19 2.89345 -0.00000 0.00001 -0.00000 0.00001 2.89346 R20 2.84523 -0.00000 0.00001 -0.00000 0.00001 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06555 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05965 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00002 0.00000 0.00002 2.63753 R25 2.64001 0.00000 -0.00001 0.00000 -0.00001 2.64000 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 R27 2.06549 -0.00000 -0.00000 -0.00000 -0.00001 2.06548 R28 2.06576 -0.00000 -0.00000 -0.00000 -0.00000 2.06575 R29 2.61774 -0.00001 -0.00001 -0.00001 -0.00002 2.61772 R30 2.62982 -0.00000 0.00001 -0.00000 0.00001 2.62983 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00001 0.00000 0.00001 2.59584 R33 2.77841 0.00000 0.00001 0.00000 0.00001 2.77842 R34 2.62148 0.00001 0.00001 0.00001 0.00002 2.62149 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 -0.00001 0.00000 -0.00001 2.61981 R37 2.04871 0.00000 0.00000 0.00000 0.00000 2.04872 R38 2.04311 -0.00000 -0.00000 -0.00000 -0.00000 2.04311 R39 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65193 0.00000 0.00000 0.00000 0.00001 2.65194 R41 2.65114 0.00001 0.00001 0.00001 0.00001 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 -0.00001 0.00000 -0.00001 2.61732 R44 2.05039 -0.00000 0.00000 -0.00001 -0.00000 2.05039 R45 2.61905 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04882 -0.00000 -0.00000 -0.00000 -0.00001 2.04881 R47 2.65128 0.00000 0.00001 0.00000 0.00001 2.65129 R48 2.04994 -0.00000 0.00000 -0.00000 0.00000 2.04994 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05016 R51 2.70041 -0.00001 -0.00000 -0.00001 -0.00001 2.70040 A1 1.56245 -0.00000 0.00001 -0.00000 0.00000 1.56245 A2 1.87107 -0.00001 -0.00001 -0.00002 -0.00003 1.87104 A3 2.09738 0.00001 -0.00001 0.00003 0.00002 2.09740 A4 1.90987 -0.00000 0.00000 -0.00001 -0.00001 1.90987 A5 2.27548 -0.00000 0.00000 -0.00001 -0.00001 2.27547 A6 1.95772 -0.00001 -0.00000 -0.00001 -0.00001 1.95771 A7 1.79304 0.00000 -0.00002 0.00001 -0.00000 1.79304 A8 1.79128 -0.00001 -0.00000 -0.00000 -0.00001 1.79127 A9 1.87342 -0.00000 -0.00000 -0.00001 -0.00002 1.87340 A10 1.90502 0.00000 -0.00003 0.00002 -0.00001 1.90502 A11 1.93199 -0.00000 -0.00000 0.00001 0.00000 1.93200 A12 1.91908 -0.00001 0.00002 -0.00003 -0.00001 1.91908 A13 1.90758 0.00000 0.00001 -0.00000 0.00001 1.90758 A14 1.92605 0.00000 0.00000 0.00002 0.00002 1.92607 A15 1.94136 0.00000 -0.00001 0.00002 0.00001 1.94137 A16 1.97155 -0.00000 0.00001 -0.00002 -0.00000 1.97155 A17 1.85486 -0.00000 0.00001 -0.00002 -0.00001 1.85485 A18 1.91943 -0.00000 0.00001 -0.00001 0.00000 1.91943 A19 1.90071 0.00000 -0.00000 0.00002 0.00001 1.90072 A20 1.87237 0.00000 -0.00002 0.00001 -0.00001 1.87235 A21 1.94731 0.00001 -0.00002 0.00003 0.00001 1.94733 A22 1.89259 -0.00000 0.00001 0.00001 0.00001 1.89260 A23 1.87730 -0.00000 -0.00000 -0.00002 -0.00002 1.87728 A24 1.89468 -0.00000 -0.00001 -0.00001 -0.00003 1.89466 A25 1.94471 -0.00000 0.00002 -0.00000 0.00002 1.94473 A26 1.90632 0.00000 0.00001 -0.00001 -0.00000 1.90632 A27 2.14903 -0.00000 -0.00002 -0.00000 -0.00002 2.14900 A28 2.10525 0.00000 0.00001 0.00000 0.00001 2.10527 A29 2.02889 -0.00000 0.00001 -0.00000 0.00001 2.02890 A30 1.92417 0.00000 -0.00001 0.00001 0.00000 1.92418 A31 1.93104 -0.00000 -0.00001 -0.00000 -0.00001 1.93103 A32 1.92024 -0.00000 0.00000 -0.00001 -0.00001 1.92023 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89661 0.00000 0.00001 -0.00000 0.00001 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00001 0.00001 0.00001 1.98155 A37 2.10886 0.00000 0.00000 0.00001 0.00001 2.10886 A38 2.19244 -0.00000 -0.00001 -0.00001 -0.00002 2.19242 A39 2.08303 -0.00000 0.00000 -0.00000 -0.00000 2.08303 A40 2.04158 0.00000 0.00001 0.00000 0.00001 2.04159 A41 2.15858 0.00000 -0.00001 0.00000 -0.00001 2.15857 A42 2.13443 0.00000 -0.00000 0.00000 -0.00000 2.13442 A43 2.05506 0.00000 -0.00001 0.00001 -0.00000 2.05506 A44 2.09366 -0.00000 0.00001 -0.00001 0.00000 2.09367 A45 1.99993 0.00000 0.00000 0.00000 0.00001 1.99994 A46 2.07634 0.00000 0.00000 0.00000 0.00001 2.07634 A47 2.20691 -0.00000 -0.00000 -0.00001 -0.00001 2.20690 A48 2.04894 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11079 0.00000 0.00001 0.00001 0.00002 2.11080 A50 2.12346 -0.00000 -0.00001 -0.00001 -0.00002 2.12344 A51 2.06707 -0.00000 -0.00001 -0.00000 -0.00001 2.06706 A52 2.12152 0.00000 0.00000 -0.00000 0.00000 2.12153 A53 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09460 A54 1.92776 0.00001 0.00000 0.00001 0.00001 1.92777 A55 2.14424 -0.00000 0.00002 -0.00001 0.00000 2.14424 A56 2.21116 -0.00000 -0.00002 0.00000 -0.00002 2.21115 A57 1.92311 0.00000 -0.00001 0.00000 -0.00001 1.92310 A58 2.10658 -0.00000 0.00000 -0.00001 -0.00000 2.10657 A59 2.25349 0.00000 0.00001 0.00001 0.00001 2.25350 A60 2.06925 -0.00000 -0.00001 -0.00000 -0.00001 2.06924 A61 2.08548 0.00000 0.00000 0.00000 0.00001 2.08549 A62 2.12845 -0.00000 0.00001 -0.00000 0.00001 2.12846 A63 2.12609 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07221 0.00000 -0.00000 0.00000 0.00000 2.07222 A66 2.00279 0.00000 0.00001 -0.00001 0.00001 2.00280 A67 2.12280 -0.00000 -0.00001 -0.00000 -0.00002 2.12279 A68 2.15758 -0.00000 -0.00000 0.00001 0.00001 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10103 0.00000 0.00001 0.00000 0.00001 2.10104 A71 2.07227 0.00000 -0.00001 -0.00000 -0.00001 2.07226 A72 2.10996 -0.00000 -0.00000 0.00000 -0.00000 2.10996 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09166 -0.00000 0.00000 -0.00001 -0.00000 2.09166 A76 2.09948 0.00000 -0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 -0.00000 0.00000 0.00000 2.09204 A78 2.09145 -0.00000 0.00000 -0.00001 -0.00000 2.09145 A79 2.09999 0.00000 -0.00001 0.00000 -0.00001 2.09998 A80 2.09175 0.00000 0.00000 0.00000 0.00001 2.09175 A81 2.09121 0.00000 -0.00001 0.00001 0.00001 2.09122 A82 2.09493 -0.00000 0.00000 -0.00001 -0.00000 2.09493 A83 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14100 -0.00000 0.00001 -0.00001 0.00000 3.14100 A85 3.14125 -0.00000 -0.00003 0.00000 -0.00003 3.14122 D1 0.00659 0.00000 0.00001 -0.00000 0.00001 0.00660 D2 3.12110 0.00000 -0.00001 0.00001 -0.00000 3.12109 D3 -0.00424 -0.00000 0.00001 -0.00001 0.00000 -0.00424 D4 3.13338 0.00000 0.00008 0.00000 0.00009 3.13346 D5 -2.79741 -0.00000 -0.00008 -0.00018 -0.00026 -2.79767 D6 -0.71808 -0.00001 -0.00007 -0.00021 -0.00028 -0.71836 D7 1.40517 -0.00000 -0.00009 -0.00017 -0.00026 1.40492 D8 3.11215 -0.00000 -0.00006 -0.00013 -0.00019 3.11195 D9 -0.00042 -0.00000 0.00011 -0.00023 -0.00012 -0.00054 D10 -0.98589 -0.00000 0.00005 -0.00007 -0.00001 -0.98590 D11 1.09992 -0.00000 0.00003 -0.00006 -0.00003 1.09990 D12 -3.12369 -0.00000 0.00004 -0.00007 -0.00003 -3.12372 D13 2.11977 -0.00000 -0.00016 0.00006 -0.00010 2.11967 D14 -2.07760 -0.00000 -0.00018 0.00007 -0.00012 -2.07772 D15 -0.01803 -0.00000 -0.00017 0.00005 -0.00012 -0.01815 D16 -0.00464 0.00000 -0.00010 0.00021 0.00012 -0.00453 D17 -3.13935 0.00000 -0.00001 0.00009 0.00008 -3.13926 D18 -3.11330 0.00000 0.00010 0.00010 0.00020 -3.11310 D19 0.03519 0.00000 0.00018 -0.00002 0.00016 0.03535 D20 -0.00695 0.00000 -0.00003 0.00002 -0.00002 -0.00697 D21 -3.11993 0.00000 -0.00001 0.00000 -0.00000 -3.11994 D22 0.00363 -0.00000 0.00004 -0.00002 0.00002 0.00365 D23 -3.13420 -0.00000 -0.00001 -0.00000 -0.00002 -3.13422 D24 0.00541 0.00000 -0.00009 0.00018 0.00009 0.00550 D25 -3.14100 0.00000 -0.00003 0.00006 0.00003 -3.14097 D26 0.00737 -0.00000 0.00004 -0.00010 -0.00006 0.00731 D27 -3.14144 -0.00000 -0.00005 0.00003 -0.00002 -3.14146 D28 -0.00810 -0.00000 0.00003 -0.00005 -0.00002 -0.00812 D29 3.13842 0.00000 -0.00003 0.00007 0.00004 3.13846 D30 -0.91569 0.00000 -0.00004 0.00020 0.00015 -0.91554 D31 1.25267 0.00000 -0.00003 0.00019 0.00016 1.25283 D32 -2.98201 0.00000 -0.00004 0.00018 0.00014 -2.98187 D33 -2.98596 0.00000 -0.00002 0.00020 0.00017 -2.98579 D34 -0.81760 -0.00000 -0.00001 0.00019 0.00018 -0.81742 D35 1.23090 -0.00000 -0.00002 0.00018 0.00016 1.23106 D36 1.18051 0.00000 -0.00005 0.00020 0.00015 1.18066 D37 -2.93431 -0.00000 -0.00003 0.00019 0.00016 -2.93415 D38 -0.88581 -0.00000 -0.00004 0.00018 0.00014 -0.88567 D39 1.16033 0.00000 0.00008 0.00002 0.00010 1.16043 D40 -0.92424 -0.00000 0.00009 -0.00000 0.00009 -0.92415 D41 -3.02421 0.00000 0.00008 0.00002 0.00010 -3.02411 D42 -3.07212 0.00000 0.00007 -0.00000 0.00007 -3.07205 D43 1.12648 -0.00000 0.00009 -0.00002 0.00007 1.12655 D44 -0.97349 -0.00000 0.00007 0.00000 0.00007 -0.97341 D45 -0.96652 -0.00000 0.00010 -0.00001 0.00009 -0.96643 D46 -3.05109 -0.00000 0.00011 -0.00003 0.00008 -3.05101 D47 1.13212 -0.00000 0.00010 -0.00001 0.00009 1.13221 D48 -3.09437 -0.00000 0.00007 0.00002 0.00009 -3.09428 D49 0.05335 -0.00000 0.00004 0.00003 0.00008 0.05342 D50 1.12895 -0.00000 0.00007 0.00003 0.00010 1.12905 D51 -2.00652 -0.00000 0.00005 0.00005 0.00009 -2.00643 D52 -0.98353 0.00000 0.00003 0.00006 0.00009 -0.98344 D53 2.16418 0.00000 0.00001 0.00008 0.00009 2.16427 D54 1.12667 -0.00000 0.00010 -0.00000 0.00010 1.12677 D55 -0.97585 -0.00000 0.00011 -0.00001 0.00010 -0.97575 D56 -3.06498 -0.00000 0.00011 -0.00000 0.00011 -3.06487 D57 -1.07089 0.00000 0.00008 0.00001 0.00009 -1.07080 D58 3.10978 0.00000 0.00009 0.00001 0.00010 3.10987 D59 1.02064 0.00000 0.00009 0.00001 0.00011 1.02075 D60 -3.11801 -0.00000 0.00010 -0.00000 0.00010 -3.11791 D61 1.06266 -0.00000 0.00011 -0.00001 0.00010 1.06276 D62 -1.02647 -0.00000 0.00011 -0.00000 0.00011 -1.02636 D63 1.93562 -0.00000 0.00005 -0.00012 -0.00007 1.93555 D64 -1.23652 -0.00000 0.00003 -0.00011 -0.00008 -1.23660 D65 -2.16724 -0.00000 0.00006 -0.00012 -0.00005 -2.16730 D66 0.94380 -0.00000 0.00004 -0.00010 -0.00007 0.94374 D67 -0.10256 0.00000 0.00005 -0.00010 -0.00004 -0.10260 D68 3.00848 0.00000 0.00003 -0.00008 -0.00006 3.00843 D69 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00003 D70 -3.14074 0.00000 -0.00002 0.00002 -0.00000 -3.14074 D71 3.13571 -0.00000 0.00000 -0.00001 -0.00001 3.13570 D72 -0.00502 0.00000 0.00000 0.00000 0.00000 -0.00502 D73 3.14010 -0.00000 0.00002 -0.00001 0.00001 3.14011 D74 0.00708 -0.00000 0.00002 -0.00001 0.00001 0.00709 D75 0.00423 0.00000 -0.00000 0.00000 0.00000 0.00423 D76 -3.12879 0.00000 0.00000 0.00000 0.00000 -3.12879 D77 -3.13859 0.00000 -0.00000 0.00001 0.00000 -3.13858 D78 0.00308 0.00000 -0.00001 0.00001 0.00000 0.00308 D79 0.00216 -0.00000 -0.00000 -0.00000 -0.00001 0.00215 D80 -3.13936 -0.00000 -0.00001 -0.00000 -0.00001 -3.13937 D81 -0.00071 -0.00000 0.00000 -0.00001 -0.00000 -0.00071 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13213 -0.00000 -0.00000 -0.00000 -0.00000 3.13213 D84 -0.00831 0.00000 -0.00000 0.00000 0.00000 -0.00831 D85 0.00139 0.00000 -0.00003 0.00002 -0.00001 0.00138 D86 -3.13580 0.00000 -0.00011 0.00001 -0.00011 -3.13590 D87 3.13890 0.00000 0.00003 -0.00000 0.00003 3.13893 D88 0.00171 -0.00000 -0.00005 -0.00002 -0.00007 0.00164 D89 -3.05067 -0.00000 -0.00064 -0.00006 -0.00069 -3.05136 D90 0.09154 -0.00000 -0.00063 -0.00007 -0.00070 0.09084 D91 0.09517 0.00000 -0.00070 -0.00003 -0.00073 0.09444 D92 -3.04580 -0.00000 -0.00070 -0.00004 -0.00074 -3.04654 D93 -3.14154 -0.00000 -0.00000 -0.00000 -0.00001 -3.14154 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 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 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13803 -0.00000 -0.00000 -0.00000 -0.00001 3.13803 D101 -3.13675 -0.00000 -0.00003 -0.00001 -0.00005 -3.13680 D102 0.01191 -0.00000 -0.00008 -0.00002 -0.00010 0.01181 D103 0.00423 0.00000 -0.00004 -0.00000 -0.00004 0.00419 D104 -3.13030 -0.00000 -0.00008 -0.00001 -0.00009 -3.13039 D105 3.13760 0.00000 0.00003 0.00001 0.00004 3.13763 D106 -0.00201 0.00000 0.00002 0.00001 0.00003 -0.00198 D107 -0.00340 -0.00000 0.00003 0.00000 0.00003 -0.00337 D108 3.14018 -0.00000 0.00003 0.00000 0.00003 3.14021 D109 -0.00218 -0.00000 0.00002 0.00000 0.00002 -0.00215 D110 -3.14042 0.00000 -0.00001 0.00000 -0.00001 -3.14042 D111 3.13246 0.00000 0.00007 0.00001 0.00007 3.13254 D112 -0.00578 0.00000 0.00004 0.00001 0.00005 -0.00573 D113 0.00053 0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00001 -0.00000 -0.00001 -3.13989 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 -0.00001 -0.00000 -0.00001 -0.00031 D117 -0.00077 0.00000 0.00000 0.00000 0.00001 -0.00076 D118 -3.14107 0.00000 -0.00001 0.00000 -0.00001 -3.14108 D119 3.13749 -0.00000 0.00003 0.00000 0.00003 3.13752 D120 -0.00282 0.00000 0.00002 0.00000 0.00002 -0.00280 D121 0.00158 -0.00000 -0.00001 -0.00000 -0.00001 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00001 0.00000 -0.00001 -3.14120 D124 -0.00088 -0.00000 0.00001 -0.00000 0.00001 -0.00088 Item Value Threshold Converged? Maximum Force 0.000009 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.002653 0.000006 NO RMS Displacement 0.000463 0.000004 NO Predicted change in Energy=-5.736242D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747637 -1.721260 2.571859 2 9 0 -3.568470 -1.110850 1.745611 3 9 0 -7.012754 -1.111064 -1.421374 4 8 0 -0.870996 0.268345 -1.268446 5 7 0 -2.116093 2.042142 0.709201 6 7 0 1.546245 -1.023648 0.239070 7 7 0 -1.807682 2.735864 -0.408563 8 7 0 -3.469598 3.763913 0.716285 9 7 0 8.641529 0.970237 -1.663510 10 6 0 -1.557705 -0.217390 -0.143038 11 6 0 -0.888981 -1.569766 0.262539 12 6 0 -1.426137 0.803951 1.011690 13 6 0 -3.036684 -0.461891 -0.473740 14 6 0 -0.805702 -2.526737 -0.929812 15 6 0 0.475018 -1.390345 0.874295 16 6 0 -3.968589 -0.892790 0.471727 17 6 0 -3.518144 -0.263996 -1.770165 18 6 0 2.648186 -0.974400 1.063690 19 6 0 -5.305158 -1.117852 0.185680 20 6 0 -4.851093 -0.476710 -2.108801 21 6 0 -3.108396 2.666959 1.363005 22 6 0 2.400736 -1.321091 2.369646 23 6 0 -5.724145 -0.900492 -1.118783 24 6 0 3.942722 -0.566285 0.498596 25 6 0 -2.649607 3.756344 -0.360259 26 6 0 5.123535 -0.597374 1.256286 27 6 0 4.007679 -0.131869 -0.833798 28 6 0 6.331918 -0.203163 0.706099 29 6 0 5.211349 0.264052 -1.395269 30 6 0 6.383405 0.231694 -0.626819 31 6 0 7.628107 0.638726 -1.198704 32 1 0 -1.533002 -2.012819 1.028444 33 1 0 -0.366315 1.026186 1.160431 34 1 0 -1.844314 0.412543 1.938969 35 1 0 -0.148480 -2.116614 -1.697872 36 1 0 -1.795968 -2.690029 -1.362677 37 1 0 -0.407349 -3.492374 -0.607581 38 1 0 -1.058892 1.225304 -1.330884 39 1 0 -2.812225 0.059052 -2.526908 40 1 0 -5.991183 -1.450528 0.955403 41 1 0 -5.211805 -0.319763 -3.119049 42 1 0 -3.523570 2.297552 2.290415 43 1 0 3.083784 -1.358805 3.206157 44 1 0 -2.662832 4.517442 -1.128376 45 1 0 5.105895 -0.938527 2.286123 46 1 0 3.096031 -0.108827 -1.420162 47 1 0 7.239037 -0.232106 1.300277 48 1 0 5.250651 0.599873 -2.426132 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436672 0.000000 3 F 8.748823 4.678984 0.000000 4 O 4.618056 4.273533 6.296613 0.000000 5 N 5.082680 3.622831 6.201560 2.933889 0.000000 6 N 2.562487 5.332689 8.719012 3.128083 4.799251 7 N 5.939572 4.747426 6.551138 2.775865 1.351208 8 N 7.163473 4.983232 6.394446 4.786531 2.190096 9 N 9.353932 12.846677 15.793892 9.546563 11.068205 10 C 3.866120 2.899732 5.673655 1.405008 2.478628 11 C 2.834506 3.096735 6.367619 2.392256 3.840728 12 C 3.679145 2.965585 6.387283 2.407088 1.449364 13 C 5.018243 2.372650 4.138667 2.419711 2.918393 14 C 3.914506 4.098232 6.385394 2.816278 5.027737 15 C 1.750871 4.145733 7.836761 3.025615 4.303844 16 C 5.228738 1.352933 3.591436 3.737850 3.478788 17 C 6.258888 3.616681 3.612683 2.746362 3.664871 18 C 2.538594 6.255433 9.976371 4.400900 5.650092 19 C 6.534085 2.334420 2.344900 4.868040 4.519931 20 C 7.402922 4.111417 2.355364 4.135514 4.665402 21 C 5.965465 3.824905 6.104936 4.205216 1.342580 22 C 1.712823 6.005417 10.150356 5.144536 5.871129 23 C 7.495229 3.591091 1.340304 4.994160 5.001866 24 C 3.980070 7.633453 11.135777 5.195280 6.599809 25 C 7.081153 5.382247 6.622287 4.019253 2.089706 26 C 4.705564 8.720897 12.438780 6.561870 7.725189 27 C 4.975192 8.062865 11.079441 4.914323 6.678904 28 C 6.080286 9.996107 13.543659 7.483524 8.741298 29 C 6.293194 9.425534 12.301232 6.083669 7.828269 30 C 6.768120 10.318462 13.486711 7.282813 8.792277 31 C 8.193141 11.708687 14.746734 8.507456 10.027917 32 H 2.769196 2.339018 6.069798 3.304189 4.109090 33 H 3.283515 3.893989 7.443703 2.593929 2.073041 34 H 3.416412 2.308858 6.350280 3.354944 2.059560 35 H 4.380631 4.956356 6.943042 2.528729 5.192375 36 H 4.784246 3.911141 5.450819 3.101037 5.175771 37 H 3.818334 4.604547 7.068541 3.846391 5.940084 38 H 5.213175 4.606563 6.396505 0.977228 2.438615 39 H 6.468350 4.493884 4.498424 2.322908 3.858710 40 H 6.935266 2.570865 2.609198 5.840919 5.222613 41 H 8.358562 5.195314 2.598399 4.755336 5.460542 42 H 5.871394 3.451961 6.129474 4.880503 2.132244 43 H 2.447712 6.815215 11.109253 6.189505 6.696264 44 H 8.015262 6.384172 7.119532 4.613580 3.130929 45 H 4.437199 8.692897 12.674264 7.057955 7.970457 46 H 4.904194 7.445921 10.158347 3.987804 6.027195 47 H 6.780323 10.852314 14.535938 8.521821 9.645726 48 H 7.116509 9.904893 12.422880 6.238967 8.135070 6 7 8 9 10 6 N 0.000000 7 N 5.079585 0.000000 8 N 6.950335 2.254802 0.000000 9 N 7.611731 10.671380 12.654938 0.000000 10 C 3.229638 2.975685 4.499394 10.380109 0.000000 11 C 2.495820 4.453407 5.942525 10.049473 1.562243 12 C 3.573809 2.427959 3.608930 10.418361 1.547206 13 C 4.671927 3.426416 4.411461 11.825701 1.535097 14 C 3.026089 5.382437 7.026966 10.100363 2.552959 15 C 1.298269 4.886925 6.492406 8.871567 2.557880 16 C 5.521291 4.314112 4.689743 12.924597 2.578074 17 C 5.501103 3.711981 4.733798 12.222617 2.548144 18 C 1.377207 5.982336 7.745940 6.865814 4.440583 19 C 6.852258 5.237995 5.242371 14.222859 3.868112 20 C 6.836488 4.740653 5.279443 13.577290 3.844200 21 C 6.045617 2.198877 1.323640 12.251506 3.604481 22 C 2.314731 6.472102 7.940509 7.775863 4.816740 23 C 7.397128 5.391306 5.496101 14.497205 4.333351 24 C 2.453495 6.692852 8.587228 5.395775 5.548704 25 C 6.388482 1.323840 1.353289 11.702590 4.126743 26 C 3.743453 7.869178 9.651650 4.833104 6.836772 27 C 2.829307 6.497934 8.572605 4.834835 5.608740 28 C 4.877908 8.725448 10.573907 3.510872 7.935199 29 C 4.214525 7.506679 9.595130 3.512377 6.900721 30 C 5.071860 8.568104 10.552827 2.592162 7.968496 31 C 6.466818 9.698269 11.687302 1.163172 9.285823 32 H 3.329164 4.968946 6.100695 10.939211 2.143956 33 H 2.951035 2.731718 4.162064 9.440288 2.159844 34 H 4.055637 3.303039 3.920227 11.101432 2.194018 35 H 2.796142 5.287893 7.172069 9.316335 2.830278 36 H 4.063595 5.509154 6.984016 11.064782 2.767351 37 H 3.260055 6.386822 7.986470 10.144559 3.502091 38 H 3.782761 1.921757 4.055482 9.709474 1.934208 39 H 5.274385 3.558344 4.967538 11.522335 2.707965 40 H 7.583414 6.073546 5.797065 15.061045 4.731060 41 H 7.579159 5.317108 5.866982 13.989194 4.713764 42 H 6.398547 3.228137 2.151978 12.860207 4.013883 43 H 3.358565 7.332049 8.682656 7.747685 5.836382 44 H 7.091538 2.103196 2.149756 11.859917 4.960930 45 H 4.107163 8.280098 9.905373 5.634154 7.129125 46 H 2.447812 5.758645 7.916438 5.654746 4.827016 47 H 5.844705 9.673267 11.444827 3.492370 8.914372 48 H 4.843733 7.645463 9.794318 3.495256 7.227319 11 12 13 14 15 11 C 0.000000 12 C 2.546428 0.000000 13 C 2.526287 2.530360 0.000000 14 C 1.531154 3.904850 3.073902 0.000000 15 C 1.505633 2.906579 3.874439 2.487254 0.000000 16 C 3.160070 3.103958 1.395719 3.825957 4.489462 17 C 3.570633 3.640842 1.397027 3.630913 4.920079 18 C 3.675303 4.445823 5.911354 4.279386 2.220707 19 C 4.439904 4.407088 2.451754 4.845037 5.827424 20 C 4.745140 4.807066 2.442483 4.685916 6.172604 21 C 4.907817 2.534604 3.628840 6.126491 5.435201 22 C 3.914585 4.583099 6.195854 4.756181 2.439111 23 C 5.072947 5.090866 2.798374 5.183769 6.530079 24 C 4.940451 5.564661 7.047584 5.332097 3.584020 25 C 5.644035 3.477895 4.237477 6.572784 6.146203 26 C 6.171177 6.702368 8.342692 6.607368 4.731113 27 C 5.219845 5.814460 7.061275 5.377105 4.120806 28 C 7.362454 7.829117 9.446146 7.682501 5.978375 29 C 6.582191 7.081042 8.331041 6.649064 5.506431 30 C 7.544787 8.000070 9.446828 7.706102 6.308200 31 C 8.919275 9.321613 10.745916 9.012303 7.718882 32 H 1.094381 2.818846 2.631159 2.151243 2.107933 33 H 2.796132 1.093039 3.466376 4.145533 2.574750 34 H 2.766338 1.089917 2.829761 4.236507 3.124618 35 H 2.165778 4.183759 3.546594 1.090897 2.744496 36 H 2.172313 4.240553 2.700775 1.093007 3.442470 37 H 2.164602 4.703018 4.014368 1.093149 2.719018 38 H 3.221845 2.408332 2.737331 3.781901 3.749309 39 H 3.759379 3.872698 2.130084 3.641861 4.947211 40 H 5.150412 5.091708 3.427670 5.621519 6.466989 41 H 5.628895 5.714632 3.427683 5.392331 7.030853 42 H 5.099950 2.874927 3.936005 6.405500 5.620915 43 H 4.948964 5.461921 7.197654 5.796413 3.499176 44 H 6.491170 4.460865 5.036076 7.287579 6.982745 45 H 6.358608 6.879524 8.610785 6.914596 4.862348 46 H 4.565758 5.215080 6.215348 4.616303 3.711674 47 H 8.302464 8.731662 10.430262 8.657740 6.875677 48 H 7.044953 7.512640 8.580157 6.978114 6.136811 16 17 18 19 20 16 C 0.000000 17 C 2.371574 0.000000 18 C 6.643704 6.823419 0.000000 19 C 1.385240 2.783491 8.002947 0.000000 20 C 2.758815 1.391644 8.157915 2.425259 0.000000 21 C 3.769101 4.309890 6.818161 4.531738 4.997308 22 C 6.659868 7.299906 1.373662 8.011979 8.564957 23 C 2.368914 2.386601 8.652432 1.387235 1.386343 24 C 7.918092 7.804049 1.470277 9.269597 9.172662 25 C 4.903710 4.348026 7.243907 5.577436 5.081603 26 C 9.130691 9.162377 2.511293 10.496415 10.527657 27 C 8.118144 7.585002 2.481641 9.420214 8.956696 28 C 10.326227 10.156737 3.780550 11.684564 11.535087 29 C 9.439027 8.753481 3.761655 10.724084 10.114870 30 C 10.470676 9.979660 4.273680 11.794233 11.353944 31 C 11.816060 11.197339 5.702650 13.125221 12.561963 32 H 2.737971 3.851154 4.308351 3.967414 4.817849 33 H 4.139223 4.492994 3.619243 5.471673 5.749766 34 H 2.892964 4.125178 4.782498 4.170560 5.120149 35 H 4.560498 3.846044 4.092948 5.580020 4.997271 36 H 3.363835 3.002927 5.346134 4.145306 3.845682 37 H 4.539293 4.631531 4.297632 5.500559 5.576267 38 H 4.025180 2.908420 4.931036 5.081449 4.228805 39 H 3.351864 1.084131 6.616382 3.867551 2.149148 40 H 2.153114 3.866846 8.653157 1.083410 3.411374 41 H 3.842866 2.165891 8.927671 3.401014 1.084134 42 H 3.699183 4.801028 7.092326 4.389641 5.367676 43 H 7.578275 8.339535 2.219836 8.919399 9.591097 44 H 5.791022 4.899551 7.948106 6.361223 5.539970 45 H 9.254210 9.554189 2.745171 10.622337 10.893587 46 H 7.355454 6.625246 2.668202 8.612597 7.985383 47 H 11.257615 11.186848 4.656488 12.624725 12.563952 48 H 9.778549 8.835628 4.629257 11.008962 10.163905 21 22 23 24 25 21 C 0.000000 22 C 6.875202 0.000000 23 C 5.072290 8.852103 0.000000 24 C 7.805084 2.539347 9.806933 0.000000 25 C 2.089710 7.664117 5.631542 7.929790 0.000000 26 C 8.856181 3.029352 11.108780 1.403345 9.054823 27 C 7.955998 3.776052 9.766289 1.402929 7.724112 28 C 9.888815 4.412635 12.213317 2.425525 9.873328 29 C 9.088464 4.958509 11.000801 2.426025 8.663831 30 C 9.999210 5.220306 12.170318 2.803616 9.699975 31 C 11.222682 6.625664 13.440916 4.232605 10.772834 32 H 4.949153 4.213265 4.838753 5.688300 6.038092 33 H 3.201903 3.824719 6.132964 4.641313 3.870360 34 H 2.648023 4.605586 5.111457 6.043391 4.137143 35 H 6.404112 4.865805 5.736056 4.895501 6.522000 36 H 6.152165 5.780706 4.323482 6.395874 6.579458 37 H 7.008299 4.632893 5.936961 5.358054 7.591628 38 H 3.679113 5.669839 5.131138 5.618980 3.143032 39 H 4.692581 7.283955 3.373843 7.427923 4.288447 40 H 5.042846 8.511236 2.162428 9.983638 6.325237 41 H 5.782184 9.438178 2.144949 9.846496 5.548912 42 H 1.081165 6.942496 5.166492 8.194980 3.149279 43 H 7.612297 1.080614 9.823175 2.949025 8.470882 44 H 3.135250 8.483180 6.223000 8.492624 1.081410 45 H 9.018107 2.733353 11.352735 2.164899 9.444203 46 H 7.344788 4.039265 8.860760 2.146575 7.005376 47 H 10.746063 5.073322 13.203888 3.408821 10.791218 48 H 9.407660 5.900136 11.153762 3.409492 8.754725 26 27 28 29 30 26 C 0.000000 27 C 2.414597 0.000000 28 C 1.385026 2.788988 0.000000 29 C 2.789356 1.385938 2.426873 0.000000 30 C 2.412615 2.412279 1.403005 1.401883 0.000000 31 C 3.718575 3.719472 2.452990 2.453516 1.428990 32 H 6.809176 6.140446 8.076864 7.519628 8.393285 33 H 5.725695 4.944681 6.825250 6.182458 7.027389 34 H 7.073677 6.498496 8.291552 7.805227 8.620402 35 H 6.231314 4.686096 7.171885 5.872555 7.023334 36 H 7.688803 6.364450 8.747964 7.604614 8.716656 37 H 6.515037 5.553075 7.613303 6.804481 7.744895 38 H 6.945359 5.268696 7.798326 6.343821 7.541270 39 H 8.815880 7.029521 9.702394 8.105577 9.391472 40 H 11.151473 10.242917 12.388579 11.574202 12.588237 41 H 11.226748 9.500345 12.161533 10.580850 11.872834 42 H 9.177278 8.507791 10.290494 9.696297 10.532149 43 H 2.922731 4.322058 4.258658 5.322904 5.301781 44 H 9.616416 8.136252 10.322545 8.953507 10.022654 45 H 1.085017 3.404509 2.130814 3.874269 3.389200 46 H 3.393055 1.084185 3.873093 2.148076 3.398849 47 H 2.147255 3.873757 1.084781 3.409349 2.158915 48 H 3.874243 2.148477 3.409527 1.084896 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344246 3.257933 0.000000 34 H 9.981128 2.609282 1.779652 0.000000 35 H 8.265373 3.059489 4.253768 4.743322 0.000000 36 H 9.996035 2.499045 4.713835 4.530911 1.776338 37 H 9.054501 2.476441 4.852313 4.878337 1.774391 38 H 8.707784 4.034434 2.593446 3.459683 3.483095 39 H 10.540431 4.309245 4.529271 4.583215 3.537848 40 H 13.945975 4.494094 6.149414 4.651339 6.451412 41 H 13.018056 5.796700 6.603355 6.120442 5.557488 42 H 11.801930 4.912660 3.586292 2.548857 6.839775 43 H 6.636550 5.146346 4.666514 5.387911 5.922103 44 H 10.997855 6.969411 4.764609 5.189294 7.117373 45 H 4.581845 6.841843 5.922192 7.088816 6.698400 46 H 4.598652 5.572145 4.464925 5.996882 3.825596 47 H 2.674814 8.955082 7.710008 9.128569 8.192416 48 H 2.675890 8.048491 6.677985 8.332330 6.087716 36 37 38 39 40 36 H 0.000000 37 H 1.772623 0.000000 38 H 3.984235 4.817071 0.000000 39 H 3.153674 4.698923 2.421734 0.000000 40 H 4.950725 6.147459 6.059264 4.950868 0.000000 41 H 4.513418 6.281380 4.778227 2.500423 4.299677 42 H 6.419163 7.185573 4.509784 5.359430 4.681824 43 H 6.816039 5.593275 6.665142 8.345134 9.350365 44 H 7.263194 8.337601 3.667670 4.674981 7.143998 45 H 8.001077 6.729898 7.467899 9.319714 11.188302 46 H 5.531507 4.937849 4.364775 6.013365 9.487935 47 H 9.734682 8.528569 8.826249 10.759181 13.290681 48 H 7.849155 7.215717 6.434366 8.081622 11.917120 41 42 43 44 45 41 H 0.000000 42 H 6.242017 0.000000 43 H 10.483541 7.606882 0.000000 44 H 5.818813 4.166162 9.292042 0.000000 45 H 11.664206 9.216284 2.260980 10.088584 0.000000 46 H 8.482384 7.961039 4.792225 7.392699 4.297035 47 H 13.212175 11.100146 4.708286 11.247380 2.453817 48 H 10.525628 10.105190 6.344636 8.924950 4.959131 46 47 48 46 H 0.000000 47 H 4.957871 0.000000 48 H 2.481254 4.304880 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740302 0.0625483 0.0595599 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5806840821 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000012 -0.000004 0.000040 Rot= 1.000000 -0.000012 -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= 42052608. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3541 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 237. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2317 1694. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 6 cycles NFock= 6 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 0.000005383 -0.000002674 0.000006588 2 9 0.000000888 -0.000002314 -0.000000274 3 9 0.000005218 0.000001861 0.000001351 4 8 0.000000326 0.000002786 0.000004788 5 7 0.000013966 0.000001499 -0.000000953 6 7 -0.000001369 0.000001994 -0.000006904 7 7 -0.000006457 -0.000006374 0.000000909 8 7 -0.000004361 0.000003833 0.000009644 9 7 0.000006372 0.000003806 -0.000003168 10 6 -0.000004375 0.000006392 -0.000007741 11 6 0.000000702 -0.000005600 -0.000000670 12 6 -0.000000603 0.000000795 0.000008369 13 6 0.000003607 -0.000000491 0.000009892 14 6 0.000000609 0.000003931 -0.000000195 15 6 -0.000001682 -0.000002480 -0.000006714 16 6 -0.000001708 0.000000707 -0.000007124 17 6 -0.000002735 -0.000000004 -0.000002339 18 6 0.000004181 -0.000003147 0.000000257 19 6 0.000005116 -0.000000770 0.000003740 20 6 0.000005589 0.000003520 -0.000000396 21 6 -0.000010663 -0.000002011 0.000000055 22 6 -0.000002639 -0.000000956 -0.000004166 23 6 -0.000011140 -0.000001266 -0.000000971 24 6 -0.000002017 0.000000331 -0.000000864 25 6 0.000006025 -0.000000535 0.000005006 26 6 -0.000003104 -0.000003680 0.000002659 27 6 0.000001001 0.000000701 0.000000510 28 6 0.000008395 0.000001498 -0.000002002 29 6 -0.000002034 0.000002839 -0.000005536 30 6 0.000000485 0.000000202 0.000001063 31 6 -0.000009320 -0.000001680 0.000003632 32 1 -0.000002019 0.000000657 -0.000003152 33 1 0.000000488 -0.000002807 0.000000134 34 1 0.000002143 -0.000000156 -0.000000457 35 1 0.000000032 0.000000859 -0.000002522 36 1 0.000000243 0.000001373 -0.000001660 37 1 0.000000124 0.000001008 -0.000002243 38 1 -0.000002044 -0.000002477 0.000002207 39 1 -0.000001600 0.000002337 -0.000000168 40 1 -0.000001236 -0.000000793 -0.000001364 41 1 -0.000000871 0.000002619 0.000000489 42 1 0.000002560 -0.000004001 0.000001775 43 1 -0.000000988 -0.000003177 -0.000001139 44 1 0.000000288 0.000000467 0.000004837 45 1 0.000000526 -0.000000856 -0.000004189 46 1 -0.000000493 0.000001181 0.000000091 47 1 -0.000000822 -0.000000938 -0.000002380 48 1 0.000000013 0.000001991 0.000001297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013966 RMS 0.000003751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007477 RMS 0.000001762 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= -4.36D-09 DEPred=-5.74D-09 R= 7.60D-01 Trust test= 7.60D-01 RLast= 1.73D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00053 0.00266 0.00338 0.00484 0.00547 Eigenvalues --- 0.00765 0.00979 0.01294 0.01335 0.01501 Eigenvalues --- 0.01738 0.01795 0.01939 0.01983 0.02048 Eigenvalues --- 0.02062 0.02124 0.02131 0.02161 0.02167 Eigenvalues --- 0.02171 0.02172 0.02190 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02268 0.02279 Eigenvalues --- 0.02467 0.02468 0.02507 0.02892 0.03881 Eigenvalues --- 0.04819 0.04977 0.05016 0.05524 0.05615 Eigenvalues --- 0.05688 0.05770 0.05908 0.06412 0.06797 Eigenvalues --- 0.06959 0.08222 0.08502 0.09365 0.12577 Eigenvalues --- 0.14641 0.15770 0.15956 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16004 0.16006 0.16008 Eigenvalues --- 0.16063 0.16103 0.16332 0.16548 0.17189 Eigenvalues --- 0.17901 0.18893 0.20729 0.21988 0.22314 Eigenvalues --- 0.22655 0.23223 0.23431 0.23989 0.24185 Eigenvalues --- 0.24340 0.24638 0.24815 0.24999 0.25008 Eigenvalues --- 0.25140 0.25512 0.25833 0.26200 0.26630 Eigenvalues --- 0.26943 0.27726 0.28802 0.29347 0.31371 Eigenvalues --- 0.31737 0.33256 0.33544 0.34424 0.34479 Eigenvalues --- 0.34495 0.34566 0.34807 0.35048 0.35235 Eigenvalues --- 0.35395 0.35404 0.35479 0.35499 0.35532 Eigenvalues --- 0.35611 0.35641 0.35837 0.35924 0.36344 Eigenvalues --- 0.36536 0.41323 0.41593 0.42305 0.42824 Eigenvalues --- 0.42938 0.44245 0.45038 0.45572 0.46364 Eigenvalues --- 0.46627 0.46901 0.47321 0.47486 0.47544 Eigenvalues --- 0.48003 0.48659 0.49262 0.50188 0.52482 Eigenvalues --- 0.53060 0.54264 0.56577 0.57695 0.61424 Eigenvalues --- 0.63613 0.65294 1.27337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.31341715D-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: 0.56952 0.43048 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027117 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30867 0.00001 0.00002 -0.00001 0.00001 3.30868 R2 3.23677 -0.00000 -0.00000 -0.00000 -0.00000 3.23676 R3 2.55667 0.00000 0.00000 -0.00001 -0.00000 2.55667 R4 2.53281 -0.00001 0.00000 -0.00001 -0.00001 2.53280 R5 2.65508 -0.00001 -0.00001 0.00000 -0.00001 2.65508 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55341 -0.00001 -0.00000 -0.00000 -0.00000 2.55341 R8 2.73890 -0.00000 0.00000 -0.00001 -0.00001 2.73890 R9 2.53711 0.00000 -0.00000 0.00001 0.00001 2.53712 R10 2.45337 0.00000 -0.00001 0.00001 0.00001 2.45338 R11 2.60254 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50170 0.00000 -0.00000 0.00000 0.00000 2.50170 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55734 0.00001 0.00001 0.00000 0.00001 2.55735 R15 2.19808 0.00001 -0.00000 0.00000 0.00000 2.19808 R16 2.95221 0.00000 0.00000 0.00000 0.00001 2.95222 R17 2.92380 0.00000 -0.00001 0.00001 0.00001 2.92380 R18 2.90091 -0.00000 -0.00000 -0.00000 -0.00000 2.90091 R19 2.89346 -0.00000 -0.00000 -0.00000 -0.00001 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00001 -0.00001 2.05964 R24 2.63753 -0.00000 -0.00001 0.00001 -0.00000 2.63752 R25 2.64000 0.00000 0.00000 0.00000 0.00000 2.64000 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00001 -0.00001 -0.00000 2.61772 R30 2.62983 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77842 -0.00000 -0.00001 0.00001 -0.00000 2.77842 R34 2.62149 0.00000 -0.00001 0.00001 0.00001 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61981 0.00000 0.00000 -0.00000 0.00000 2.61981 R37 2.04872 0.00000 -0.00000 0.00000 0.00000 2.04872 R38 2.04311 -0.00000 0.00000 -0.00000 -0.00000 2.04310 R39 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65194 0.00000 -0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 -0.00001 0.00001 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61732 0.00000 0.00000 0.00000 0.00001 2.61733 R44 2.05039 -0.00000 0.00000 -0.00001 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00001 0.00001 0.00000 2.65129 R48 2.04994 -0.00000 -0.00000 -0.00000 -0.00000 2.04994 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05016 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70040 -0.00000 0.00000 -0.00001 -0.00001 2.70039 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56245 A2 1.87104 -0.00000 0.00001 -0.00004 -0.00002 1.87101 A3 2.09740 0.00000 -0.00001 0.00002 0.00001 2.09740 A4 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A5 2.27547 -0.00000 0.00001 -0.00002 -0.00001 2.27546 A6 1.95771 -0.00000 0.00000 -0.00001 -0.00001 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79127 -0.00000 0.00000 -0.00001 -0.00001 1.79126 A9 1.87340 0.00000 0.00001 -0.00001 -0.00000 1.87340 A10 1.90502 -0.00000 0.00000 -0.00002 -0.00001 1.90500 A11 1.93200 -0.00000 -0.00000 0.00001 0.00001 1.93200 A12 1.91908 -0.00000 0.00000 -0.00001 -0.00001 1.91907 A13 1.90758 -0.00000 -0.00000 -0.00000 -0.00000 1.90758 A14 1.92607 0.00000 -0.00001 0.00003 0.00002 1.92609 A15 1.94137 0.00000 -0.00000 0.00001 0.00001 1.94138 A16 1.97155 0.00000 0.00000 -0.00001 -0.00001 1.97154 A17 1.85485 -0.00000 0.00000 -0.00002 -0.00001 1.85483 A18 1.91943 -0.00000 -0.00000 -0.00001 -0.00001 1.91942 A19 1.90072 0.00000 -0.00001 0.00001 0.00001 1.90073 A20 1.87235 0.00000 0.00000 0.00002 0.00002 1.87238 A21 1.94733 -0.00000 -0.00001 -0.00001 -0.00001 1.94732 A22 1.89260 0.00000 -0.00001 0.00002 0.00001 1.89261 A23 1.87728 0.00000 0.00001 -0.00001 0.00000 1.87728 A24 1.89466 -0.00000 0.00001 -0.00003 -0.00001 1.89464 A25 1.94473 0.00000 -0.00001 0.00002 0.00002 1.94474 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90631 A27 2.14900 0.00000 0.00001 -0.00000 0.00001 2.14901 A28 2.10527 -0.00000 -0.00001 0.00000 -0.00000 2.10527 A29 2.02890 -0.00000 -0.00000 -0.00000 -0.00001 2.02890 A30 1.92418 0.00000 -0.00000 0.00001 0.00001 1.92418 A31 1.93103 -0.00000 0.00000 -0.00000 -0.00000 1.93103 A32 1.92023 -0.00000 0.00000 -0.00001 -0.00001 1.92022 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00001 0.00000 -0.00000 1.89662 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98155 0.00000 -0.00000 0.00001 0.00000 1.98155 A37 2.10886 0.00000 -0.00000 0.00002 0.00002 2.10888 A38 2.19242 -0.00000 0.00001 -0.00002 -0.00002 2.19240 A39 2.08303 -0.00000 0.00000 -0.00001 -0.00000 2.08302 A40 2.04159 -0.00000 -0.00001 0.00001 -0.00000 2.04159 A41 2.15857 0.00000 0.00001 -0.00000 0.00000 2.15857 A42 2.13442 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05506 0.00000 0.00000 0.00000 0.00000 2.05507 A44 2.09367 -0.00000 -0.00000 -0.00001 -0.00001 2.09366 A45 1.99994 0.00000 -0.00000 0.00001 0.00001 1.99994 A46 2.07634 0.00000 -0.00000 0.00001 0.00000 2.07635 A47 2.20690 -0.00000 0.00000 -0.00001 -0.00001 2.20689 A48 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 A49 2.11080 0.00000 -0.00001 0.00002 0.00001 2.11081 A50 2.12344 -0.00000 0.00001 -0.00002 -0.00001 2.12342 A51 2.06706 0.00000 0.00000 -0.00000 0.00000 2.06706 A52 2.12153 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09460 -0.00000 -0.00000 -0.00000 -0.00000 2.09460 A54 1.92777 0.00000 -0.00000 0.00001 0.00000 1.92777 A55 2.14424 -0.00000 -0.00000 -0.00001 -0.00001 2.14423 A56 2.21115 0.00000 0.00001 0.00000 0.00001 2.21116 A57 1.92310 0.00000 0.00000 -0.00000 0.00000 1.92310 A58 2.10657 -0.00000 0.00000 -0.00000 -0.00000 2.10657 A59 2.25350 0.00000 -0.00001 0.00001 -0.00000 2.25350 A60 2.06924 0.00000 0.00001 -0.00000 0.00000 2.06924 A61 2.08549 0.00000 -0.00000 0.00001 0.00000 2.08549 A62 2.12846 -0.00000 -0.00000 -0.00000 -0.00001 2.12845 A63 2.12608 0.00000 0.00000 -0.00001 -0.00001 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00001 0.00001 2.07222 A66 2.00280 0.00000 -0.00000 0.00001 0.00001 2.00280 A67 2.12279 -0.00000 0.00001 -0.00001 -0.00001 2.12278 A68 2.15759 -0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 -0.00001 -0.00000 -0.00001 2.10103 A71 2.07226 -0.00000 0.00000 0.00000 0.00001 2.07227 A72 2.10996 0.00000 0.00000 -0.00000 -0.00000 2.10996 A73 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0.00001 0.00309 D79 0.00215 0.00000 0.00000 -0.00000 0.00000 0.00215 D80 -3.13937 0.00000 0.00000 -0.00000 0.00000 -3.13937 D81 -0.00071 -0.00000 0.00000 -0.00001 -0.00001 -0.00072 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13213 -0.00000 0.00000 -0.00001 -0.00000 3.13212 D84 -0.00831 0.00000 -0.00000 0.00000 0.00000 -0.00831 D85 0.00138 0.00000 0.00000 0.00003 0.00004 0.00142 D86 -3.13590 0.00000 0.00005 0.00003 0.00008 -3.13583 D87 3.13893 -0.00000 -0.00001 -0.00001 -0.00002 3.13890 D88 0.00164 -0.00000 0.00003 -0.00001 0.00002 0.00165 D89 -3.05136 0.00000 0.00030 0.00012 0.00042 -3.05094 D90 0.09084 -0.00000 0.00030 0.00012 0.00042 0.09126 D91 0.09444 0.00000 0.00032 0.00017 0.00048 0.09492 D92 -3.04654 0.00000 0.00032 0.00016 0.00048 -3.04606 D93 -3.14154 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D95 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 D96 -3.13992 0.00000 -0.00000 0.00000 0.00000 -3.13992 D97 3.14087 0.00000 -0.00000 0.00001 0.00000 3.14088 D98 -0.00243 -0.00000 -0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13803 -0.00000 0.00000 -0.00001 -0.00000 3.13802 D101 -3.13680 -0.00000 0.00002 -0.00000 0.00002 -3.13678 D102 0.01181 -0.00000 0.00004 0.00001 0.00005 0.01186 D103 0.00419 0.00000 0.00002 0.00001 0.00003 0.00421 D104 -3.13039 -0.00000 0.00004 0.00001 0.00005 -3.13033 D105 3.13763 0.00000 -0.00002 0.00000 -0.00001 3.13762 D106 -0.00198 0.00000 -0.00001 0.00000 -0.00001 -0.00199 D107 -0.00337 -0.00000 -0.00001 -0.00001 -0.00002 -0.00339 D108 3.14021 -0.00000 -0.00001 -0.00001 -0.00002 3.14019 D109 -0.00215 -0.00000 -0.00001 -0.00001 -0.00001 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13254 0.00000 -0.00003 -0.00001 -0.00004 3.13249 D112 -0.00573 0.00000 -0.00002 -0.00000 -0.00002 -0.00576 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13989 -0.00000 0.00000 0.00000 0.00001 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 0.00000 0.00001 -0.00030 D117 -0.00076 0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14108 0.00000 0.00000 0.00000 0.00001 -3.14107 D119 3.13752 -0.00000 -0.00001 -0.00001 -0.00002 3.13750 D120 -0.00280 0.00000 -0.00001 -0.00000 -0.00001 -0.00281 D121 0.00157 -0.00000 0.00001 0.00000 0.00001 0.00158 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14120 -0.00000 0.00000 0.00000 0.00001 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.001504 0.000006 NO RMS Displacement 0.000271 0.000004 NO Predicted change in Energy=-2.316554D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747689 -1.720905 2.572045 2 9 0 -3.568617 -1.110770 1.745575 3 9 0 -7.012594 -1.111219 -1.421740 4 8 0 -0.870900 0.268421 -1.268263 5 7 0 -2.116214 2.042174 0.709288 6 7 0 1.546260 -1.023636 0.239132 7 7 0 -1.807794 2.735904 -0.408465 8 7 0 -3.469866 3.763837 0.716275 9 7 0 8.641539 0.970002 -1.663739 10 6 0 -1.557695 -0.217329 -0.142918 11 6 0 -0.888970 -1.569691 0.262715 12 6 0 -1.426218 0.804019 1.011820 13 6 0 -3.036638 -0.461868 -0.473743 14 6 0 -0.805695 -2.526719 -0.929586 15 6 0 0.475041 -1.390232 0.874433 16 6 0 -3.968623 -0.892764 0.471646 17 6 0 -3.517981 -0.264047 -1.770225 18 6 0 2.648222 -0.974316 1.063722 19 6 0 -5.305154 -1.117883 0.185481 20 6 0 -4.850889 -0.476817 -2.108982 21 6 0 -3.108648 2.666889 1.362998 22 6 0 2.400788 -1.320792 2.369738 23 6 0 -5.724026 -0.900589 -1.119033 24 6 0 3.942755 -0.566288 0.498560 25 6 0 -2.649781 3.756337 -0.360202 26 6 0 5.123660 -0.597792 1.256088 27 6 0 4.007611 -0.131541 -0.833732 28 6 0 6.332042 -0.203635 0.705852 29 6 0 5.211273 0.264324 -1.395255 30 6 0 6.383421 0.231567 -0.626958 31 6 0 7.628118 0.638535 -1.198894 32 1 0 -1.532995 -2.012694 1.028644 33 1 0 -0.366408 1.026291 1.160592 34 1 0 -1.844410 0.412607 1.939087 35 1 0 -0.148468 -2.116644 -1.697669 36 1 0 -1.795961 -2.690031 -1.362441 37 1 0 -0.407346 -3.492339 -0.607297 38 1 0 -1.058882 1.225359 -1.330743 39 1 0 -2.812004 0.058991 -2.526917 40 1 0 -5.991251 -1.450552 0.955143 41 1 0 -5.211507 -0.319925 -3.119273 42 1 0 -3.523858 2.297435 2.290371 43 1 0 3.083843 -1.358350 3.206249 44 1 0 -2.662995 4.517438 -1.128314 45 1 0 5.106092 -0.939256 2.285821 46 1 0 3.095889 -0.108198 -1.419970 47 1 0 7.239236 -0.232902 1.299896 48 1 0 5.250504 0.600408 -2.426034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436870 0.000000 3 F 8.748944 4.678981 0.000000 4 O 4.617923 4.273531 6.296615 0.000000 5 N 5.082575 3.622764 6.201588 2.933891 0.000000 6 N 2.562496 5.332817 8.718953 3.127989 4.799370 7 N 5.939451 4.747346 6.551108 2.775878 1.351206 8 N 7.163382 4.983072 6.394388 4.786538 2.190101 9 N 9.353915 12.846826 15.793730 9.546472 11.068427 10 C 3.866078 2.899734 5.673654 1.405005 2.478619 11 C 2.834523 3.096771 6.367602 2.392253 3.840719 12 C 3.679051 2.965585 6.387327 2.407077 1.449361 13 C 5.018279 2.372646 4.138669 2.419712 2.918384 14 C 3.914557 4.098188 6.385253 2.816338 5.027738 15 C 1.750876 4.145860 7.836768 3.025530 4.303869 16 C 5.228871 1.352933 3.591433 3.737850 3.478758 17 C 6.258888 3.616678 3.612681 2.746366 3.664914 18 C 2.538594 6.255608 9.976353 4.400770 5.650194 19 C 6.534235 2.334418 2.344899 4.868040 4.519920 20 C 7.402961 4.111415 2.355364 4.135516 4.665448 21 C 5.965389 3.824742 6.104888 4.205199 1.342584 22 C 1.712821 6.005621 10.150418 5.144375 5.871111 23 C 7.495337 3.591093 1.340300 4.994165 5.001892 24 C 3.980067 7.633624 11.135716 5.195159 6.599969 25 C 7.081035 5.382127 6.622242 4.019272 2.089703 26 C 4.705556 8.721149 12.438772 6.561816 7.725555 27 C 4.975187 8.062937 11.079280 4.914129 6.678861 28 C 6.080279 9.996348 13.543621 7.483471 8.741665 29 C 6.293186 9.425613 12.301047 6.083501 7.828277 30 C 6.768105 10.318617 13.486585 7.282706 8.792477 31 C 8.193122 11.708836 14.746584 8.507356 10.028129 32 H 2.769250 2.339062 6.069847 3.304185 4.109025 33 H 3.283367 3.894018 7.443733 2.593880 2.073045 34 H 3.416356 2.308900 6.350380 3.354937 2.059556 35 H 4.380657 4.956322 6.942855 2.528801 5.192421 36 H 4.784301 3.911028 5.450635 3.101136 5.175750 37 H 3.818416 4.604510 7.068405 3.846436 5.940072 38 H 5.213053 4.606517 6.396449 0.977226 2.438619 39 H 6.468296 4.493885 4.498418 2.322919 3.858777 40 H 6.935471 2.570873 2.609188 5.840924 5.222593 41 H 8.358580 5.195312 2.598400 4.755339 5.460607 42 H 5.871329 3.451763 6.129434 4.880467 2.132239 43 H 2.447709 6.815431 11.109339 6.189317 6.696191 44 H 8.015132 6.384052 7.119472 4.613603 3.130924 45 H 4.437181 8.693207 12.674309 7.057934 7.970953 46 H 4.904187 7.445903 10.158124 3.987515 6.026928 47 H 6.780318 10.852602 14.535935 8.521800 9.646204 48 H 7.116504 9.904915 12.422634 6.238769 8.134953 6 7 8 9 10 6 N 0.000000 7 N 5.079685 0.000000 8 N 6.950473 2.254810 0.000000 9 N 7.611734 10.671583 12.655280 0.000000 10 C 3.229648 2.975676 4.499365 10.380126 0.000000 11 C 2.495812 4.453411 5.942495 10.049471 1.562246 12 C 3.573933 2.427960 3.608928 10.418536 1.547210 13 C 4.671908 3.426378 4.411395 11.825657 1.535095 14 C 3.026029 5.382469 7.026931 10.100310 2.552966 15 C 1.298272 4.886939 6.492436 8.871568 2.557874 16 C 5.521334 4.314049 4.689620 12.924626 2.578077 17 C 5.501002 3.711986 4.733798 12.222444 2.548143 18 C 1.377208 5.982404 7.746083 6.865804 4.440579 19 C 6.852272 5.237936 5.242253 14.222838 3.868113 20 C 6.836385 4.740650 5.279436 13.577081 3.844199 21 C 6.045761 2.198878 1.323640 12.251835 3.604435 22 C 2.314736 6.472044 7.940527 7.775837 4.816706 23 C 7.397082 5.391277 5.496041 14.497078 4.333355 24 C 2.453499 6.692980 8.587451 5.395766 5.548713 25 C 6.388591 1.323840 1.353292 11.702854 4.126728 26 C 3.743439 7.869519 9.652145 4.833098 6.836847 27 C 2.829332 6.497848 8.572581 4.834832 5.608673 28 C 4.877903 8.725797 10.574419 3.510863 7.935272 29 C 4.214544 7.506649 9.595172 3.512376 6.900671 30 C 5.071861 8.568282 10.553126 2.592161 7.968508 31 C 6.466818 9.698463 11.687627 1.163174 9.285836 32 H 3.329171 4.968902 6.100602 10.939221 2.143946 33 H 2.951201 2.731723 4.162094 9.440505 2.159836 34 H 4.055771 3.303036 3.920219 11.101629 2.194031 35 H 2.796063 5.287971 7.172089 9.316264 2.830294 36 H 4.063539 5.509173 6.983941 11.064720 2.767357 37 H 3.259987 6.386846 7.986423 10.144500 3.502091 38 H 3.782757 1.921773 4.055489 9.709494 1.934189 39 H 5.274236 3.558390 4.967591 11.522094 2.707969 40 H 7.583469 6.073479 5.796920 15.061081 4.731067 41 H 7.579017 5.317126 5.867014 13.988901 4.713762 42 H 6.398686 3.228133 2.151982 12.860558 4.013817 43 H 3.358568 7.331930 8.682619 7.747644 5.836328 44 H 7.091632 2.103191 2.149759 11.860163 4.960918 45 H 4.107123 8.280568 9.906039 5.634153 7.129236 46 H 2.447855 5.758313 7.916144 5.654748 4.826864 47 H 5.844695 9.673731 11.445497 3.492358 8.914480 48 H 4.843764 7.645293 9.794194 3.495256 7.227232 11 12 13 14 15 11 C 0.000000 12 C 2.546427 0.000000 13 C 2.526286 2.530380 0.000000 14 C 1.531150 3.904859 3.073843 0.000000 15 C 1.505633 2.906613 3.874445 2.487241 0.000000 16 C 3.160086 3.103980 1.395718 3.825883 4.489528 17 C 3.570609 3.640881 1.397029 3.630820 4.920034 18 C 3.675297 4.445923 5.911348 4.279343 2.220705 19 C 4.439907 4.407119 2.451754 4.844928 5.827476 20 C 4.745115 4.807111 2.442486 4.685794 6.172570 21 C 4.907770 2.534597 3.628763 6.126427 5.435233 22 C 3.914589 4.583092 6.195864 4.756189 2.439111 23 C 5.072937 5.090912 2.798380 5.183645 6.530091 24 C 4.940446 5.564804 7.047567 5.332041 3.584021 25 C 5.644028 3.477891 4.237428 6.572795 6.146219 26 C 6.171151 6.702660 8.342737 6.607207 4.731098 27 C 5.219864 5.814450 7.061172 5.377172 4.120823 28 C 7.362438 7.829405 9.446179 7.682360 5.978369 29 C 6.582207 7.081071 8.330941 6.649111 5.506445 30 C 7.544781 8.000235 9.446790 7.706044 6.308198 31 C 8.919269 9.321783 10.745872 9.012245 7.718879 32 H 1.094380 2.818787 2.631191 2.151245 2.107949 33 H 2.796135 1.093039 3.466380 4.145563 2.574783 34 H 2.766332 1.089914 2.829817 4.236491 3.124671 35 H 2.165781 4.183808 3.546520 1.090898 2.744475 36 H 2.172309 4.240544 2.700699 1.093005 3.442460 37 H 2.164592 4.703013 4.014320 1.093148 2.719004 38 H 3.221844 2.408331 2.737280 3.781946 3.749271 39 H 3.759350 3.872742 2.130089 3.641790 4.947130 40 H 5.150429 5.091741 3.427674 5.621417 6.467076 41 H 5.628861 5.714682 3.427686 5.392202 7.030794 42 H 5.099871 2.874905 3.935919 6.405388 5.620939 43 H 4.948970 5.461869 7.197660 5.796441 3.499176 44 H 6.491168 4.460860 5.036027 7.287606 6.982753 45 H 6.358551 6.879910 8.610873 6.914340 4.862307 46 H 4.565796 5.214901 6.215169 4.616500 3.711703 47 H 8.302439 8.732026 10.430331 8.657546 6.875665 48 H 7.044987 7.512583 8.580011 6.978239 6.136838 16 17 18 19 20 16 C 0.000000 17 C 2.371572 0.000000 18 C 6.643783 6.823327 0.000000 19 C 1.385238 2.783489 8.003006 0.000000 20 C 2.758813 1.391643 8.157832 2.425259 0.000000 21 C 3.768979 4.309876 6.818321 4.531632 4.997293 22 C 6.659982 7.299851 1.373661 8.012097 8.564931 23 C 2.368916 2.386603 8.652421 1.387237 1.386344 24 C 7.918157 7.803929 1.470276 9.269633 9.172538 25 C 4.903617 4.348036 7.243996 5.577347 5.081603 26 C 9.130826 9.162310 2.511289 10.496517 10.527581 27 C 8.118115 7.584795 2.481641 9.420152 8.956478 28 C 10.326348 10.156651 3.780549 11.684647 11.534984 29 C 9.438998 8.753266 3.761653 10.724014 10.114633 30 C 10.470715 9.979502 4.273672 11.794230 11.353762 31 C 11.816091 11.197169 5.702639 13.125206 12.561763 32 H 2.738023 3.851182 4.308368 3.967466 4.817887 33 H 4.139248 4.493002 3.619366 5.471703 5.749783 34 H 2.893037 4.125251 4.782631 4.170646 5.120240 35 H 4.560416 3.845906 4.092880 5.579891 4.997096 36 H 3.363704 3.002839 5.346092 4.145135 3.845546 37 H 4.539229 4.631448 4.297585 5.500459 5.576154 38 H 4.025127 2.908374 4.930989 5.081391 4.228755 39 H 3.351864 1.084131 6.616228 3.867549 2.149142 40 H 2.153118 3.866845 8.653270 1.083410 3.411371 41 H 3.842864 2.165890 8.927542 3.401015 1.084135 42 H 3.699047 4.801007 7.092502 4.389531 5.367662 43 H 7.578398 8.339477 2.219836 8.919537 9.591077 44 H 5.790927 4.899556 7.948171 6.361125 5.539961 45 H 9.254396 9.554164 2.745155 10.622494 10.893558 46 H 7.355345 6.624971 2.668200 8.612460 7.985105 47 H 11.257777 11.186793 4.656489 12.624850 12.563879 48 H 9.778467 8.835366 4.629258 11.008835 10.163615 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072236 8.852158 0.000000 24 C 7.805317 2.539339 9.806886 0.000000 25 C 2.089707 7.664076 5.631497 7.929949 0.000000 26 C 8.856663 3.029353 11.108789 1.403346 9.055232 27 C 7.956003 3.776032 9.766145 1.402930 7.724034 28 C 9.889307 4.412631 12.213301 2.425527 9.873753 29 C 9.088530 4.958487 11.000641 2.426024 8.663814 30 C 9.999505 5.220285 12.170218 2.803607 9.700201 31 C 11.222997 6.625638 13.440798 4.232594 10.773082 32 H 4.949038 4.213302 4.838805 5.688315 6.038031 33 H 3.201939 3.824684 6.132995 4.641495 3.870369 34 H 2.648012 4.605631 5.111556 6.043561 4.137134 35 H 6.404103 4.865787 5.735892 4.895420 6.522061 36 H 6.152053 5.780716 4.323314 6.395816 6.579449 37 H 7.008223 4.632923 5.936845 5.357992 7.591631 38 H 3.679102 5.669723 5.131086 5.618961 3.143049 39 H 4.692608 7.283833 3.373842 7.427735 4.288512 40 H 5.042723 8.511417 2.162424 9.983730 6.325127 41 H 5.782199 9.438114 2.144949 9.846315 5.548947 42 H 1.081164 6.942571 5.166443 8.195230 3.149277 43 H 7.612298 1.080614 9.823247 2.949012 8.470776 44 H 3.135247 8.483112 6.222943 8.492757 1.081409 45 H 9.018750 2.733364 11.352796 2.164893 9.444766 46 H 7.344543 4.039237 8.860550 2.146575 7.005032 47 H 10.746697 5.073327 13.203909 3.408823 10.791785 48 H 9.407578 5.900112 11.153544 3.409492 8.754544 26 27 28 29 30 26 C 0.000000 27 C 2.414602 0.000000 28 C 1.385029 2.788995 0.000000 29 C 2.789362 1.385937 2.426882 0.000000 30 C 2.412612 2.412276 1.403005 1.401886 0.000000 31 C 3.718569 3.719467 2.452982 2.453514 1.428987 32 H 6.809166 6.140481 8.076862 7.519658 8.393294 33 H 5.726047 4.944689 6.825595 6.182514 7.027597 34 H 7.073994 6.498520 8.291863 7.805286 8.620589 35 H 6.231126 4.686152 7.171717 5.872589 7.023254 36 H 7.688648 6.364499 8.747824 7.604645 8.716591 37 H 6.514801 5.553204 7.613100 6.804578 7.744829 38 H 6.945460 5.268544 7.798430 6.343706 7.541274 39 H 8.815739 7.029248 9.702234 8.105294 9.391244 40 H 11.151637 10.242905 12.388724 11.574183 12.588291 41 H 11.226606 9.500069 12.161357 10.580545 11.872579 42 H 9.177780 8.507818 10.291006 9.696386 10.532464 43 H 2.922744 4.322020 4.258656 5.322863 5.301748 44 H 9.616806 8.136140 10.322954 8.953454 10.022859 45 H 1.085014 3.404508 2.130821 3.874273 3.389201 46 H 3.393058 1.084185 3.873101 2.148077 3.398849 47 H 2.147260 3.873764 1.084780 3.409356 2.158916 48 H 3.874248 2.148478 3.409533 1.084895 2.157828 31 32 33 34 35 31 C 0.000000 32 H 9.793720 0.000000 33 H 8.344458 3.257877 0.000000 34 H 9.981320 2.609209 1.779649 0.000000 35 H 8.265294 3.059494 4.253844 4.743345 0.000000 36 H 9.995968 2.499045 4.713848 4.530872 1.776339 37 H 9.054435 2.476437 4.852331 4.878302 1.774391 38 H 8.707797 4.034411 2.593433 3.459682 3.483170 39 H 10.540193 4.309264 4.529274 4.583282 3.537720 40 H 13.946016 4.494157 6.149456 4.651429 6.451294 41 H 13.017775 5.796734 6.603371 6.120535 5.557294 42 H 11.802266 4.912504 3.586321 2.548827 6.839723 43 H 6.636510 5.146390 4.666419 5.387919 5.922099 44 H 10.998085 6.969361 4.764610 5.189284 7.117447 45 H 4.581843 6.841801 5.922649 7.089233 6.698122 46 H 4.598650 5.572198 4.464736 5.996754 3.825811 47 H 2.674805 8.955071 7.710435 9.128958 8.192195 48 H 2.675888 8.048538 6.677946 8.332307 6.087840 36 37 38 39 40 36 H 0.000000 37 H 1.772622 0.000000 38 H 3.984290 4.817109 0.000000 39 H 3.153644 4.698857 2.421710 0.000000 40 H 4.950552 6.147365 6.059210 4.950866 0.000000 41 H 4.513293 6.281257 4.778183 2.500416 4.299673 42 H 6.418994 7.185444 4.509758 5.359443 4.681695 43 H 6.816069 5.593340 6.664985 8.345002 9.350578 44 H 7.263207 8.337622 3.667689 4.675045 7.143877 45 H 8.000835 6.729514 7.468065 9.319613 11.188527 46 H 5.531669 4.938168 4.364455 6.013026 9.487844 47 H 9.734491 8.528279 8.826413 10.759048 13.290873 48 H 7.849260 7.215930 6.434173 8.081295 11.917040 41 42 43 44 45 41 H 0.000000 42 H 6.242033 0.000000 43 H 10.483482 7.606925 0.000000 44 H 5.818841 4.166162 9.291904 0.000000 45 H 11.664109 9.216953 2.261043 10.089130 0.000000 46 H 8.482057 7.960826 4.792174 7.392315 4.297029 47 H 13.212026 11.100803 4.708302 11.247938 2.453832 48 H 10.525267 10.105137 6.344586 8.924722 4.959133 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.481260 4.304883 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740288 0.0625475 0.0595601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5817819798 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000002 0.000020 -0.000018 Rot= 1.000000 0.000010 0.000001 -0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1083. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 817 240. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 6 cycles NFock= 6 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 0.000003589 -0.000002858 0.000003473 2 9 0.000001284 -0.000001838 0.000000299 3 9 0.000002506 0.000001570 0.000000635 4 8 -0.000001631 0.000003010 0.000002843 5 7 0.000004224 -0.000001077 -0.000001594 6 7 -0.000001557 -0.000002353 -0.000003145 7 7 -0.000001416 -0.000000701 0.000005229 8 7 -0.000002868 0.000000293 0.000006307 9 7 0.000002413 0.000002228 -0.000001461 10 6 -0.000001381 0.000002483 -0.000004292 11 6 0.000000634 -0.000002982 -0.000001151 12 6 -0.000001365 -0.000001332 0.000004052 13 6 0.000002282 -0.000000236 0.000007356 14 6 -0.000000012 0.000002936 -0.000000449 15 6 -0.000001072 0.000001053 -0.000005988 16 6 0.000000731 0.000000575 -0.000005070 17 6 -0.000001607 0.000000991 -0.000001182 18 6 0.000003374 0.000000882 0.000000583 19 6 0.000000928 -0.000000547 0.000000408 20 6 0.000003305 0.000002773 -0.000000248 21 6 -0.000002406 0.000000868 0.000003623 22 6 -0.000001625 -0.000002551 -0.000003818 23 6 -0.000005758 -0.000000720 0.000001189 24 6 -0.000001363 -0.000000312 -0.000001233 25 6 0.000002475 -0.000001447 0.000002293 26 6 -0.000002290 -0.000002058 -0.000000248 27 6 0.000000709 0.000000051 0.000001335 28 6 0.000004014 0.000000751 -0.000002808 29 6 -0.000000887 0.000002085 -0.000002896 30 6 -0.000000224 -0.000000075 0.000001044 31 6 -0.000003267 0.000001005 0.000000615 32 1 -0.000001271 -0.000000940 -0.000001984 33 1 0.000000104 -0.000001670 0.000000495 34 1 0.000000965 -0.000001143 0.000000762 35 1 -0.000000105 0.000001112 -0.000002158 36 1 -0.000000077 0.000000871 -0.000002182 37 1 0.000000445 0.000000444 -0.000002978 38 1 -0.000000332 -0.000000354 0.000000347 39 1 -0.000001127 0.000002367 0.000000042 40 1 -0.000000185 -0.000000857 -0.000000781 41 1 -0.000000535 0.000002660 0.000000760 42 1 0.000001365 -0.000003521 0.000002464 43 1 -0.000000195 -0.000003280 -0.000001308 44 1 -0.000000270 0.000000837 0.000004861 45 1 0.000000509 -0.000001571 -0.000002471 46 1 -0.000000719 0.000001335 -0.000000316 47 1 -0.000000348 -0.000000935 -0.000001952 48 1 0.000000039 0.000002180 0.000000698 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007356 RMS 0.000002223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004321 RMS 0.000000886 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= -2.79D-09 DEPred=-2.32D-09 R= 1.20D+00 Trust test= 1.20D+00 RLast= 1.05D-03 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00273 0.00343 0.00423 0.00520 Eigenvalues --- 0.00772 0.00976 0.01312 0.01338 0.01497 Eigenvalues --- 0.01743 0.01793 0.01929 0.01988 0.02049 Eigenvalues --- 0.02062 0.02125 0.02132 0.02158 0.02165 Eigenvalues --- 0.02172 0.02173 0.02188 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02261 0.02268 0.02281 Eigenvalues --- 0.02468 0.02505 0.02536 0.02894 0.03872 Eigenvalues --- 0.04839 0.04916 0.05327 0.05603 0.05665 Eigenvalues --- 0.05714 0.05806 0.05873 0.06523 0.06830 Eigenvalues --- 0.07064 0.08131 0.08494 0.09382 0.12490 Eigenvalues --- 0.14650 0.15821 0.15872 0.15957 0.16000 Eigenvalues --- 0.16000 0.16001 0.16004 0.16004 0.16008 Eigenvalues --- 0.16011 0.16110 0.16191 0.16982 0.17050 Eigenvalues --- 0.17859 0.18893 0.20184 0.21984 0.22306 Eigenvalues --- 0.22653 0.22988 0.23384 0.23766 0.24037 Eigenvalues --- 0.24252 0.24585 0.24736 0.24987 0.25016 Eigenvalues --- 0.25045 0.25627 0.25813 0.26169 0.26507 Eigenvalues --- 0.26829 0.27686 0.28640 0.29359 0.30799 Eigenvalues --- 0.31893 0.32754 0.33603 0.34430 0.34475 Eigenvalues --- 0.34505 0.34651 0.34816 0.34995 0.35227 Eigenvalues --- 0.35398 0.35407 0.35468 0.35485 0.35519 Eigenvalues --- 0.35552 0.35615 0.35835 0.35899 0.36076 Eigenvalues --- 0.36585 0.41259 0.41590 0.42322 0.42602 Eigenvalues --- 0.42845 0.43938 0.44915 0.45384 0.46372 Eigenvalues --- 0.46593 0.46757 0.47371 0.47523 0.47573 Eigenvalues --- 0.48057 0.48660 0.49212 0.51215 0.51906 Eigenvalues --- 0.53047 0.54500 0.55969 0.56805 0.61941 Eigenvalues --- 0.63663 0.65199 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-6.32962398D-10. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.15175 -0.15175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00013215 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30868 0.00000 0.00000 0.00001 0.00001 3.30869 R2 3.23676 -0.00000 -0.00000 -0.00000 -0.00001 3.23676 R3 2.55667 0.00000 -0.00000 0.00000 0.00000 2.55667 R4 2.53280 -0.00000 -0.00000 -0.00001 -0.00001 2.53279 R5 2.65508 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55341 -0.00000 -0.00000 -0.00001 -0.00001 2.55340 R8 2.73890 -0.00000 -0.00000 -0.00000 -0.00001 2.73889 R9 2.53712 0.00000 0.00000 0.00001 0.00001 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00001 2.60255 R12 2.50170 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.55735 0.00000 0.00000 0.00001 0.00001 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95222 0.00000 0.00000 0.00001 0.00001 2.95223 R17 2.92380 0.00000 0.00000 0.00000 0.00001 2.92381 R18 2.90091 -0.00000 -0.00000 -0.00001 -0.00001 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00001 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63752 -0.00000 -0.00000 -0.00001 -0.00001 2.63752 R25 2.64000 0.00000 0.00000 0.00000 0.00001 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 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0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 0.00000 -0.00000 0.00000 0.00000 -0.00281 D121 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000004 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000580 0.000006 NO RMS Displacement 0.000132 0.000004 NO Predicted change in Energy=-6.107855D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747701 -1.720699 2.572104 2 9 0 -3.568655 -1.110743 1.745538 3 9 0 -7.012504 -1.111352 -1.421917 4 8 0 -0.870878 0.268559 -1.268182 5 7 0 -2.116330 2.042199 0.709393 6 7 0 1.546287 -1.023612 0.239135 7 7 0 -1.807945 2.735971 -0.408339 8 7 0 -3.470111 3.763766 0.716403 9 7 0 8.641628 0.969695 -1.663857 10 6 0 -1.557696 -0.217243 -0.142877 11 6 0 -0.888952 -1.569604 0.262746 12 6 0 -1.426279 0.804073 1.011900 13 6 0 -3.036615 -0.461825 -0.473754 14 6 0 -0.805648 -2.526622 -0.929558 15 6 0 0.475056 -1.390128 0.874464 16 6 0 -3.968623 -0.892758 0.471592 17 6 0 -3.517914 -0.264034 -1.770261 18 6 0 2.648249 -0.974248 1.063728 19 6 0 -5.305131 -1.117935 0.185375 20 6 0 -4.850796 -0.476861 -2.109072 21 6 0 -3.108824 2.666829 1.363102 22 6 0 2.400805 -1.320631 2.369765 23 6 0 -5.723962 -0.900666 -1.119158 24 6 0 3.942793 -0.566293 0.498540 25 6 0 -2.650003 3.756344 -0.360061 26 6 0 5.123700 -0.597797 1.256066 27 6 0 4.007659 -0.131627 -0.833777 28 6 0 6.332096 -0.203713 0.705801 29 6 0 5.211331 0.264165 -1.395331 30 6 0 6.383480 0.231410 -0.627034 31 6 0 7.628190 0.638298 -1.198995 32 1 0 -1.532983 -2.012615 1.028665 33 1 0 -0.366479 1.026384 1.160679 34 1 0 -1.844457 0.412622 1.939156 35 1 0 -0.148429 -2.116532 -1.697639 36 1 0 -1.795908 -2.689963 -1.362416 37 1 0 -0.407273 -3.492230 -0.607268 38 1 0 -1.058942 1.225478 -1.330683 39 1 0 -2.811923 0.059029 -2.526930 40 1 0 -5.991251 -1.450626 0.955007 41 1 0 -5.211378 -0.319991 -3.119379 42 1 0 -3.524014 2.297310 2.290457 43 1 0 3.083856 -1.358150 3.206282 44 1 0 -2.663255 4.517460 -1.128156 45 1 0 5.106124 -0.939201 2.285817 46 1 0 3.095933 -0.108288 -1.420008 47 1 0 7.239293 -0.232977 1.299840 48 1 0 5.250572 0.600188 -2.426128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436912 0.000000 3 F 8.748960 4.678981 0.000000 4 O 4.617872 4.273521 6.296614 0.000000 5 N 5.082497 3.622691 6.201603 2.933898 0.000000 6 N 2.562501 5.332867 8.718927 3.128002 4.799490 7 N 5.939384 4.747263 6.551082 2.775887 1.351202 8 N 7.163304 4.982938 6.394352 4.786550 2.190106 9 N 9.353911 12.846914 15.793705 9.546514 11.068706 10 C 3.866052 2.899726 5.673650 1.405003 2.478612 11 C 2.834537 3.096778 6.367572 2.392260 3.840713 12 C 3.678981 2.965556 6.387349 2.407077 1.449358 13 C 5.018274 2.372639 4.138670 2.419709 2.918372 14 C 3.914594 4.098177 6.385175 2.816373 5.027741 15 C 1.750884 4.145892 7.836749 3.025510 4.303882 16 C 5.228896 1.352934 3.591430 3.737845 3.478722 17 C 6.258872 3.616674 3.612679 2.746368 3.664946 18 C 2.538596 6.255668 9.976340 4.400753 5.650285 19 C 6.534262 2.334419 2.344899 4.868038 4.519900 20 C 7.402953 4.111412 2.355364 4.135516 4.665481 21 C 5.965306 3.824625 6.104891 4.205206 1.342588 22 C 1.712818 6.005677 10.150420 5.144326 5.871113 23 C 7.495352 3.591095 1.340295 4.994168 5.001906 24 C 3.980067 7.633694 11.135698 5.195163 6.600127 25 C 7.080959 5.382008 6.622191 4.019280 2.089696 26 C 4.705553 8.721223 12.438761 6.561812 7.725703 27 C 4.975189 8.063006 11.079249 4.914162 6.679083 28 C 6.080279 9.996430 13.543609 7.483481 8.741856 29 C 6.293188 9.425687 12.301012 6.083540 7.828531 30 C 6.768103 10.318695 13.486558 7.282731 8.792712 31 C 8.193118 11.708918 14.746555 8.507388 10.028388 32 H 2.769286 2.339067 6.069824 3.304185 4.108984 33 H 3.283289 3.894008 7.443746 2.593855 2.073046 34 H 3.416280 2.308893 6.350434 3.354940 2.059552 35 H 4.380689 4.956311 6.942761 2.528838 5.192445 36 H 4.784335 3.911003 5.450544 3.101195 5.175753 37 H 3.818467 4.604509 7.068331 3.846462 5.940066 38 H 5.213028 4.606487 6.396405 0.977225 2.438650 39 H 6.468269 4.493883 4.498413 2.322930 3.858833 40 H 6.935519 2.570881 2.609182 5.840923 5.222563 41 H 8.358564 5.195310 2.598400 4.755340 5.460656 42 H 5.871225 3.451632 6.129458 4.880459 2.132233 43 H 2.447701 6.815488 11.109348 6.189259 6.696176 44 H 8.015060 6.383929 7.119395 4.613609 3.130915 45 H 4.437177 8.693279 12.674307 7.057914 7.971054 46 H 4.904184 7.445961 10.158082 3.987563 6.027158 47 H 6.780319 10.852688 14.535928 8.521804 9.646385 48 H 7.116508 9.904991 12.422594 6.238828 8.135241 6 7 8 9 10 6 N 0.000000 7 N 5.079819 0.000000 8 N 6.950613 2.254818 0.000000 9 N 7.611735 10.671908 12.655697 0.000000 10 C 3.229686 2.975663 4.499348 10.380193 0.000000 11 C 2.495807 4.453412 5.942476 10.049466 1.562251 12 C 3.574038 2.427958 3.608927 10.418726 1.547212 13 C 4.671917 3.426341 4.411351 11.825690 1.535090 14 C 3.025968 5.382486 7.026915 10.100220 2.552973 15 C 1.298273 4.886959 6.492453 8.871568 2.557875 16 C 5.521357 4.313987 4.689527 12.924677 2.578073 17 C 5.500978 3.711988 4.733810 12.222433 2.548141 18 C 1.377211 5.982505 7.746208 6.865801 4.440599 19 C 6.852278 5.237882 5.242166 14.222867 3.868109 20 C 6.836351 4.740647 5.279444 13.577049 3.844195 21 C 6.045884 2.198880 1.323639 12.252178 3.604420 22 C 2.314736 6.472052 7.940551 7.775832 4.816696 23 C 7.397067 5.391251 5.496004 14.497073 4.333355 24 C 2.453502 6.693158 8.587667 5.395764 5.548751 25 C 6.388729 1.323840 1.353295 11.703256 4.126705 26 C 3.743441 7.869686 9.652360 4.833094 6.836879 27 C 2.829334 6.498105 8.572875 4.834833 5.608730 28 C 4.877907 8.726013 10.574699 3.510855 7.935317 29 C 4.214546 7.506944 9.595523 3.512380 6.900733 30 C 5.071860 8.568553 10.553465 2.592161 7.968562 31 C 6.466816 9.698763 11.688010 1.163175 9.285895 32 H 3.329173 4.968869 6.100537 10.939221 2.143940 33 H 2.951338 2.731727 4.162112 9.440721 2.159829 34 H 4.055858 3.303031 3.920209 11.101802 2.194042 35 H 2.796003 5.288012 7.172104 9.316171 2.830303 36 H 4.063491 5.509190 6.983915 11.064633 2.767375 37 H 3.259889 6.386858 7.986399 10.144347 3.502095 38 H 3.782849 1.921800 4.055515 9.709659 1.934188 39 H 5.274204 3.558429 4.967645 11.522067 2.707973 40 H 7.583488 6.073414 5.796807 15.061127 4.731067 41 H 7.578967 5.317143 5.867053 13.988839 4.713758 42 H 6.398781 3.228129 2.151986 12.860871 4.013789 43 H 3.358570 7.331918 8.682626 7.747641 5.836312 44 H 7.091771 2.103187 2.149761 11.860606 4.960892 45 H 4.107124 8.280683 9.906198 5.634146 7.129255 46 H 2.447852 5.758585 7.916438 5.654754 4.826924 47 H 5.844699 9.673936 11.445771 3.492344 8.914521 48 H 4.843767 7.645633 9.794592 3.495261 7.227305 11 12 13 14 15 11 C 0.000000 12 C 2.546427 0.000000 13 C 2.526275 2.530385 0.000000 14 C 1.531147 3.904865 3.073818 0.000000 15 C 1.505632 2.906627 3.874439 2.487231 0.000000 16 C 3.160081 3.103978 1.395715 3.825852 4.489539 17 C 3.570584 3.640907 1.397032 3.630767 4.920007 18 C 3.675297 4.445997 5.911354 4.279306 2.220708 19 C 4.439891 4.407125 2.451754 4.844876 5.827478 20 C 4.745084 4.807138 2.442487 4.685722 6.172540 21 C 4.907747 2.534593 3.628736 6.126405 5.435243 22 C 3.914590 4.583092 6.195860 4.756184 2.439111 23 C 5.072915 5.090935 2.798385 5.183579 6.530079 24 C 4.940444 5.564924 7.047582 5.331984 3.584023 25 C 5.644015 3.477884 4.237374 6.572794 6.146236 26 C 6.171149 6.702767 8.342752 6.607155 4.731099 27 C 5.219860 5.814615 7.061193 5.377090 4.120825 28 C 7.362437 7.829541 9.446201 7.682298 5.978373 29 C 6.582201 7.081252 8.330965 6.649021 5.506446 30 C 7.544775 8.000399 9.446813 7.705961 6.308198 31 C 8.919261 9.321960 10.745898 9.012155 7.718877 32 H 1.094380 2.818758 2.631182 2.151245 2.107959 33 H 2.796142 1.093038 3.466376 4.145577 2.574807 34 H 2.766326 1.089912 2.829847 4.236484 3.124679 35 H 2.165782 4.183830 3.546487 1.090898 2.744468 36 H 2.172309 4.240553 2.700680 1.093005 3.442452 37 H 2.164586 4.703009 4.014302 1.093148 2.718983 38 H 3.221861 2.408363 2.737245 3.781972 3.749295 39 H 3.759329 3.872779 2.130095 3.641748 4.947097 40 H 5.150421 5.091745 3.427675 5.621372 6.467092 41 H 5.628825 5.714715 3.427688 5.392123 7.030755 42 H 5.099823 2.874884 3.935892 6.405336 5.620925 43 H 4.948971 5.461853 7.197655 5.796442 3.499176 44 H 6.491156 4.460852 5.035963 7.287609 6.982771 45 H 6.358549 6.879982 8.610884 6.914303 4.862308 46 H 4.565787 5.215073 6.215186 4.616407 3.711699 47 H 8.302439 8.732154 10.430354 8.657488 6.875670 48 H 7.044983 7.512785 8.580041 6.978142 6.136841 16 17 18 19 20 16 C 0.000000 17 C 2.371568 0.000000 18 C 6.643813 6.823302 0.000000 19 C 1.385237 2.783487 8.003025 0.000000 20 C 2.758809 1.391641 8.157802 2.425259 0.000000 21 C 3.768912 4.309904 6.818427 4.531583 4.997324 22 C 6.660011 7.299825 1.373660 8.012122 8.564908 23 C 2.368917 2.386605 8.652417 1.387239 1.386347 24 C 7.918194 7.803907 1.470275 9.269654 9.172505 25 C 4.903524 4.348031 7.244111 5.577257 5.081590 26 C 9.130867 9.162289 2.511289 10.496545 10.527553 27 C 8.118151 7.584773 2.481639 9.420167 8.956439 28 C 10.326395 10.156634 3.780551 11.684678 11.534956 29 C 9.439037 8.753244 3.761652 10.724029 10.114591 30 C 10.470758 9.979481 4.273668 11.794252 11.353725 31 C 11.816135 11.197150 5.702634 13.125229 12.561724 32 H 2.738019 3.851164 4.308380 3.967454 4.817864 33 H 4.139249 4.493008 3.619463 5.471709 5.749792 34 H 2.893067 4.125299 4.782696 4.170686 5.120293 35 H 4.560380 3.845835 4.092843 5.579831 4.997004 36 H 3.363662 3.002794 5.346062 4.145067 3.845473 37 H 4.539208 4.631402 4.297520 5.500416 5.576088 38 H 4.025091 2.908336 4.931050 5.081352 4.228712 39 H 3.351863 1.084131 6.616189 3.867548 2.149136 40 H 2.153121 3.866844 8.653306 1.083410 3.411368 41 H 3.842861 2.165889 8.927495 3.401015 1.084135 42 H 3.698984 4.801036 7.092587 4.389493 5.367703 43 H 7.578428 8.339450 2.219836 8.919568 9.591056 44 H 5.790824 4.899534 7.948288 6.361018 5.539926 45 H 9.254436 9.554143 2.745156 10.622525 10.893533 46 H 7.355372 6.624945 2.668193 8.612463 7.985059 47 H 11.257827 11.186777 4.656492 12.624886 12.563853 48 H 9.778508 8.835349 4.629258 11.008849 10.163573 21 22 23 24 25 21 C 0.000000 22 C 6.875261 0.000000 23 C 5.072236 8.852163 0.000000 24 C 7.805501 2.539337 9.806881 0.000000 25 C 2.089701 7.664090 5.631447 7.930154 0.000000 26 C 8.856845 3.029352 11.108789 1.403346 9.055433 27 C 7.956253 3.776029 9.766131 1.402930 7.724324 28 C 9.889541 4.412633 12.213302 2.425529 9.874017 29 C 9.088824 4.958485 11.000625 2.426025 8.664160 30 C 9.999788 5.220281 12.170207 2.803605 9.700528 31 C 11.223313 6.625633 13.440787 4.232590 10.773452 32 H 4.948971 4.213322 4.838789 5.688322 6.037978 33 H 3.201951 3.824686 6.133009 4.641646 3.870376 34 H 2.648001 4.605631 5.111611 6.043667 4.137121 35 H 6.404109 4.865781 5.735812 4.895359 6.522089 36 H 6.152025 5.780713 4.323236 6.395766 6.579443 37 H 7.008191 4.632912 5.936785 5.357891 7.591625 38 H 3.679129 5.669729 5.131047 5.619061 3.143066 39 H 4.692666 7.283791 3.373841 7.427698 4.288551 40 H 5.042654 8.511465 2.162420 9.983769 6.325020 41 H 5.782254 9.438078 2.144950 9.846261 5.548963 42 H 1.081164 6.942569 5.166459 8.195389 3.149273 43 H 7.612296 1.080614 9.823257 2.949012 8.470772 44 H 3.135241 8.483128 6.222869 8.492971 1.081409 45 H 9.018881 2.733365 11.352801 2.164892 9.444909 46 H 7.344793 4.039228 8.860526 2.146572 7.005330 47 H 10.746925 5.073331 13.203914 3.408825 10.792039 48 H 9.407910 5.900110 11.153526 3.409494 8.754943 26 27 28 29 30 26 C 0.000000 27 C 2.414603 0.000000 28 C 1.385032 2.788997 0.000000 29 C 2.789366 1.385936 2.426886 0.000000 30 C 2.412612 2.412274 1.403004 1.401887 0.000000 31 C 3.718565 3.719464 2.452976 2.453514 1.428986 32 H 6.809175 6.140483 8.076871 7.519658 8.393294 33 H 5.726180 4.944889 6.825757 6.182728 7.027792 34 H 7.074092 6.498663 8.291987 7.805446 8.620738 35 H 6.231074 4.686062 7.171653 5.872490 7.023167 36 H 7.688601 6.364427 8.747765 7.604561 8.716513 37 H 6.514709 5.553070 7.612989 6.804430 7.744690 38 H 6.945550 5.268690 7.798544 6.343865 7.541415 39 H 8.815702 7.029212 9.702199 8.105258 9.391207 40 H 11.151686 10.242934 12.388776 11.574214 12.588331 41 H 11.226556 9.500006 12.161304 10.580475 11.872514 42 H 9.177940 8.508036 10.291217 9.696647 10.532718 43 H 2.922746 4.322019 4.258661 5.322865 5.301748 44 H 9.617019 8.136447 10.323236 8.953827 10.023212 45 H 1.085013 3.404507 2.130822 3.874275 3.389199 46 H 3.393057 1.084185 3.873103 2.148078 3.398849 47 H 2.147263 3.873764 1.084779 3.409358 2.158915 48 H 3.874250 2.148480 3.409535 1.084894 2.157827 31 32 33 34 35 31 C 0.000000 32 H 9.793718 0.000000 33 H 8.344663 3.257863 0.000000 34 H 9.981481 2.609173 1.779648 0.000000 35 H 8.265201 3.059496 4.253874 4.743353 0.000000 36 H 9.995881 2.499039 4.713863 4.530868 1.776340 37 H 9.054285 2.476441 4.852337 4.878282 1.774389 38 H 8.707949 4.034412 2.593458 3.459712 3.483205 39 H 10.540158 4.309251 4.529285 4.583332 3.537653 40 H 13.946057 4.494152 6.149466 4.651467 6.451242 41 H 13.017707 5.796709 6.603383 6.120593 5.557190 42 H 11.802553 4.912411 3.586319 2.548799 6.839699 43 H 6.636508 5.146411 4.666402 5.387904 5.922098 44 H 10.998489 6.969309 4.764616 5.189271 7.117479 45 H 4.581838 6.841812 5.922739 7.089300 6.698086 46 H 4.598651 5.572193 4.464944 5.996898 3.825704 47 H 2.674797 8.955081 7.710585 9.129076 8.192136 48 H 2.675887 8.048538 6.678180 8.332485 6.087732 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984319 4.817133 0.000000 39 H 3.153623 4.698818 2.421684 0.000000 40 H 4.950486 6.147329 6.059173 4.950865 0.000000 41 H 4.513217 6.281181 4.778142 2.500407 4.299669 42 H 6.418935 7.185378 4.509774 5.359495 4.681636 43 H 6.816070 5.593339 6.664980 8.344958 9.350634 44 H 7.263203 8.337621 3.667695 4.675070 7.143751 45 H 8.000800 6.729446 7.468128 9.319574 11.188580 46 H 5.531588 4.938023 4.364618 6.012989 9.487860 47 H 9.734435 8.528175 8.826519 10.759014 13.290931 48 H 7.849169 7.215772 6.434357 8.081265 11.917067 41 42 43 44 45 41 H 0.000000 42 H 6.242099 0.000000 43 H 10.483447 7.606910 0.000000 44 H 5.818835 4.166160 9.291902 0.000000 45 H 11.664065 9.217066 2.261048 10.089282 0.000000 46 H 8.481987 7.961040 4.792167 7.392629 4.297025 47 H 13.211975 11.101011 4.708310 11.248212 2.453836 48 H 10.525195 10.105432 6.344587 8.925156 4.959134 46 47 48 46 H 0.000000 47 H 4.957878 0.000000 48 H 2.481267 4.304882 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740304 0.0625461 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799164865 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000002 -0.000005 Rot= 1.000000 0.000003 0.000000 0.000001 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3038 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1136. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 5 cycles NFock= 5 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 0.000001343 -0.000001842 0.000000223 2 9 0.000000331 -0.000001967 0.000000276 3 9 -0.000000347 0.000001163 -0.000000013 4 8 -0.000001177 0.000001839 0.000001795 5 7 0.000000670 -0.000001121 0.000002317 6 7 -0.000001503 0.000000397 -0.000000291 7 7 -0.000002073 0.000001477 0.000005029 8 7 0.000000582 -0.000001142 0.000003907 9 7 -0.000000699 0.000001434 -0.000000280 10 6 -0.000000632 0.000000179 -0.000000935 11 6 0.000000665 -0.000000284 -0.000001787 12 6 -0.000000201 -0.000001665 0.000000920 13 6 0.000000393 0.000000210 0.000002419 14 6 -0.000000287 0.000001889 -0.000001280 15 6 0.000000656 -0.000001301 -0.000004110 16 6 0.000001518 0.000000289 -0.000002011 17 6 -0.000000430 0.000001509 0.000000246 18 6 0.000002291 -0.000001145 -0.000000780 19 6 -0.000001489 -0.000000459 -0.000001295 20 6 0.000000608 0.000002078 0.000000010 21 6 0.000000329 -0.000002242 0.000003726 22 6 -0.000000659 -0.000002449 -0.000002499 23 6 -0.000000304 0.000000226 0.000002038 24 6 -0.000000586 -0.000000581 -0.000001506 25 6 0.000000782 0.000001339 0.000000605 26 6 -0.000000746 -0.000000935 -0.000001814 27 6 0.000000051 0.000000404 0.000001085 28 6 0.000000476 -0.000000035 -0.000002479 29 6 -0.000000131 0.000001519 -0.000000848 30 6 -0.000000577 0.000000133 0.000000330 31 6 0.000001022 0.000002177 -0.000001199 32 1 -0.000000107 -0.000001428 -0.000001442 33 1 0.000000331 -0.000001007 0.000001007 34 1 0.000000571 -0.000001996 0.000000966 35 1 -0.000000220 0.000001351 -0.000001917 36 1 -0.000000264 0.000000924 -0.000002264 37 1 0.000000384 0.000000300 -0.000003273 38 1 0.000000013 0.000000227 0.000001652 39 1 -0.000000726 0.000002264 0.000000344 40 1 0.000000464 -0.000000989 -0.000000226 41 1 -0.000000398 0.000002711 0.000000808 42 1 0.000000509 -0.000002766 0.000002994 43 1 0.000000326 -0.000002835 -0.000001555 44 1 -0.000000567 0.000001394 0.000004705 45 1 0.000000467 -0.000001979 -0.000001461 46 1 -0.000000591 0.000001403 -0.000000733 47 1 0.000000150 -0.000001004 -0.000001440 48 1 -0.000000216 0.000002337 0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005029 RMS 0.000001514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002269 RMS 0.000000454 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= -6.37D-10 DEPred=-6.11D-10 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.27D-04 DXMaxT set to 3.30D-01 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00293 0.00341 0.00386 0.00515 Eigenvalues --- 0.00760 0.00975 0.01299 0.01378 0.01493 Eigenvalues --- 0.01743 0.01796 0.01953 0.02012 0.02048 Eigenvalues --- 0.02062 0.02125 0.02132 0.02157 0.02165 Eigenvalues --- 0.02172 0.02173 0.02190 0.02202 0.02207 Eigenvalues --- 0.02229 0.02237 0.02260 0.02267 0.02282 Eigenvalues --- 0.02463 0.02505 0.02581 0.02895 0.03857 Eigenvalues --- 0.04818 0.04919 0.05367 0.05599 0.05651 Eigenvalues --- 0.05702 0.05808 0.05998 0.06550 0.06838 Eigenvalues --- 0.07118 0.08260 0.08488 0.09387 0.12532 Eigenvalues --- 0.14678 0.15274 0.15910 0.15958 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16004 0.16008 Eigenvalues --- 0.16037 0.16106 0.16159 0.16957 0.17257 Eigenvalues --- 0.17872 0.18907 0.19765 0.21948 0.22039 Eigenvalues --- 0.22541 0.22741 0.23477 0.23694 0.24024 Eigenvalues --- 0.24305 0.24590 0.24769 0.24974 0.25027 Eigenvalues --- 0.25159 0.25648 0.25791 0.26040 0.26638 Eigenvalues --- 0.26878 0.27839 0.28416 0.29392 0.30519 Eigenvalues --- 0.31890 0.32850 0.33776 0.34431 0.34483 Eigenvalues --- 0.34502 0.34632 0.34811 0.35043 0.35259 Eigenvalues --- 0.35398 0.35409 0.35468 0.35488 0.35524 Eigenvalues --- 0.35544 0.35616 0.35768 0.35911 0.36026 Eigenvalues --- 0.36933 0.41464 0.41677 0.42308 0.42433 Eigenvalues --- 0.42880 0.43780 0.44863 0.45375 0.46341 Eigenvalues --- 0.46621 0.46681 0.47351 0.47521 0.47558 Eigenvalues --- 0.48402 0.48669 0.49147 0.50613 0.52208 Eigenvalues --- 0.53015 0.54281 0.55872 0.56796 0.62159 Eigenvalues --- 0.63908 0.67061 1.26822 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-1.38188510D-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= 7.48388028D-04 Quartic linear search produced a step of 0.03460. Iteration 1 RMS(Cart)= 0.00003450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30869 0.00000 0.00000 0.00001 0.00001 3.30870 R2 3.23676 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55667 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50131 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63752 -0.00000 -0.00000 -0.00000 -0.00000 2.63752 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77842 -0.00000 -0.00000 -0.00000 -0.00000 2.77842 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56245 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90986 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 0.00000 1.95771 A7 1.79303 0.00000 -0.00000 0.00001 0.00001 1.79304 A8 1.79126 0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97154 -0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 -0.00000 0.00000 -0.00000 1.85482 A18 1.91941 0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90074 -0.00000 0.00000 0.00000 0.00000 1.90074 A20 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94731 -0.00000 -0.00000 -0.00000 -0.00000 1.94731 A22 1.89262 0.00000 0.00000 -0.00000 -0.00000 1.89262 A23 1.87728 0.00000 -0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14901 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10527 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 -0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98155 -0.00000 -0.00000 -0.00000 -0.00000 1.98155 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 -0.00000 0.00000 0.00000 2.19240 A39 2.08302 0.00000 -0.00000 0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05507 0.00000 0.00000 0.00000 0.00000 2.05507 A44 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 -0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 -0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 -0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12153 A53 2.09459 -0.00000 -0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14422 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06924 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00001 -0.00001 2.00281 A67 2.12278 0.00000 -0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A70 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10996 0.00000 0.00000 0.00000 0.00000 2.10996 A73 2.07292 -0.00000 -0.00000 -0.00000 -0.00000 2.07291 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 A76 2.09949 -0.00000 0.00000 -0.00000 -0.00000 2.09949 A77 2.09204 -0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 -0.00000 -0.00000 -0.00000 2.09144 A79 2.09999 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14100 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00661 -0.00000 0.00000 -0.00002 -0.00002 0.00659 D2 3.12111 -0.00000 -0.00000 0.00000 0.00000 3.12111 D3 -0.00426 0.00000 -0.00000 0.00001 0.00001 -0.00425 D4 3.13341 0.00000 -0.00000 0.00001 0.00001 3.13342 D5 -2.79783 0.00000 -0.00000 0.00001 0.00000 -2.79783 D6 -0.71854 0.00000 -0.00000 0.00001 0.00000 -0.71854 D7 1.40477 0.00000 -0.00000 0.00001 0.00000 1.40477 D8 3.11192 -0.00000 -0.00000 -0.00001 -0.00001 3.11191 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00045 D10 -0.98589 0.00000 0.00000 -0.00001 -0.00001 -0.98590 D11 1.09988 -0.00000 -0.00000 -0.00001 -0.00001 1.09987 D12 -3.12372 -0.00000 0.00000 -0.00001 -0.00001 -3.12374 D13 2.11954 -0.00000 -0.00000 -0.00002 -0.00003 2.11952 D14 -2.07788 -0.00000 -0.00000 -0.00003 -0.00003 -2.07791 D15 -0.01830 -0.00000 -0.00000 -0.00003 -0.00003 -0.01833 D16 -0.00461 0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11305 0.00000 0.00000 0.00001 0.00001 -3.11304 D19 0.03545 0.00000 0.00000 0.00001 0.00001 0.03546 D20 -0.00696 0.00000 -0.00000 0.00002 0.00002 -0.00695 D21 -3.11994 0.00000 0.00000 -0.00000 -0.00000 -3.11994 D22 0.00363 -0.00000 0.00000 -0.00001 -0.00001 0.00362 D23 -3.13420 -0.00000 0.00000 -0.00001 -0.00001 -3.13421 D24 0.00544 0.00000 -0.00000 -0.00000 -0.00000 0.00544 D25 -3.14100 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14148 0.00000 0.00000 0.00000 0.00000 -3.14148 D28 -0.00811 -0.00000 0.00000 0.00000 0.00000 -0.00811 D29 3.13844 0.00000 -0.00000 0.00000 0.00000 3.13844 D30 -0.91567 -0.00000 -0.00000 0.00000 0.00000 -0.91567 D31 1.25267 -0.00000 -0.00000 0.00000 -0.00000 1.25267 D32 -2.98202 -0.00000 -0.00000 0.00000 0.00000 -2.98201 D33 -2.98590 0.00000 -0.00000 0.00001 0.00001 -2.98590 D34 -0.81756 0.00000 -0.00000 0.00000 0.00000 -0.81756 D35 1.23094 0.00000 -0.00000 0.00001 0.00001 1.23095 D36 1.18053 0.00000 -0.00000 0.00000 0.00000 1.18053 D37 -2.93431 -0.00000 -0.00000 -0.00000 -0.00000 -2.93431 D38 -0.88581 -0.00000 -0.00000 0.00000 0.00000 -0.88581 D39 1.16051 -0.00000 0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02403 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 -0.00000 0.00000 -0.00000 -0.00000 -3.07199 D43 1.12662 -0.00000 0.00000 -0.00000 0.00000 1.12662 D44 -0.97334 -0.00000 0.00000 -0.00000 0.00000 -0.97334 D45 -0.96637 -0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05095 0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13227 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09424 D49 0.05352 0.00000 0.00000 0.00001 0.00001 0.05352 D50 1.12909 0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00634 0.00000 0.00000 0.00001 0.00001 -2.00633 D52 -0.98339 -0.00000 0.00000 -0.00000 0.00000 -0.98339 D53 2.16437 -0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12677 -0.00000 -0.00000 -0.00002 -0.00002 1.12675 D55 -0.97576 -0.00000 -0.00000 -0.00002 -0.00002 -0.97578 D56 -3.06487 -0.00000 -0.00000 -0.00002 -0.00002 -3.06490 D57 -1.07078 0.00000 -0.00000 -0.00002 -0.00002 -1.07079 D58 3.10988 0.00000 -0.00000 -0.00002 -0.00002 3.10986 D59 1.02076 -0.00000 -0.00000 -0.00002 -0.00002 1.02075 D60 -3.11792 0.00000 -0.00000 -0.00002 -0.00002 -3.11794 D61 1.06273 -0.00000 -0.00000 -0.00002 -0.00002 1.06271 D62 -1.02638 -0.00000 -0.00000 -0.00002 -0.00002 -1.02641 D63 1.93538 -0.00000 -0.00000 -0.00003 -0.00003 1.93535 D64 -1.23677 0.00000 -0.00000 -0.00001 -0.00001 -1.23678 D65 -2.16748 -0.00000 -0.00000 -0.00003 -0.00003 -2.16751 D66 0.94356 0.00000 -0.00000 -0.00001 -0.00001 0.94355 D67 -0.10276 -0.00000 -0.00000 -0.00003 -0.00003 -0.10279 D68 3.00827 0.00000 -0.00000 -0.00001 -0.00001 3.00826 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00001 -3.14070 D71 3.13568 -0.00000 -0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 0.00000 -0.00000 0.00000 0.00000 -0.00503 D73 3.14008 -0.00000 -0.00000 -0.00000 -0.00000 3.14007 D74 0.00705 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 0.00000 0.00000 0.00425 D76 -3.12878 -0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 0.00000 0.00000 -0.00830 D85 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 0.00000 -0.00000 0.00000 0.00000 -3.13584 D87 3.13891 -0.00000 0.00000 -0.00001 -0.00001 3.13891 D88 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05091 -0.00000 0.00000 -0.00005 -0.00004 -3.05095 D90 0.09128 -0.00000 0.00000 -0.00004 -0.00004 0.09124 D91 0.09494 0.00000 0.00000 -0.00004 -0.00004 0.09489 D92 -3.04606 0.00000 0.00000 -0.00004 -0.00004 -3.04610 D93 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D96 -3.13992 -0.00000 -0.00000 -0.00000 -0.00000 -3.13992 D97 3.14088 -0.00000 0.00000 0.00000 0.00000 3.14088 D98 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 -0.00000 0.00000 -0.00000 3.13802 D101 -3.13678 0.00000 -0.00000 -0.00000 -0.00000 -3.13678 D102 0.01186 0.00000 -0.00000 -0.00001 -0.00001 0.01185 D103 0.00422 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13033 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D105 3.13762 -0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 -0.00000 0.00000 0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 0.00000 0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13249 0.00000 -0.00000 0.00001 0.00001 3.13250 D112 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 -0.00000 0.00000 0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00158 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000219 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-1.159223D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720670 2.572111 2 9 0 -3.568668 -1.110753 1.745534 3 9 0 -7.012495 -1.111353 -1.421944 4 8 0 -0.870880 0.268574 -1.268165 5 7 0 -2.116330 2.042197 0.709417 6 7 0 1.546287 -1.023610 0.239134 7 7 0 -1.807940 2.735985 -0.408303 8 7 0 -3.470132 3.763749 0.716423 9 7 0 8.641632 0.969657 -1.663878 10 6 0 -1.557698 -0.217239 -0.142867 11 6 0 -0.888950 -1.569602 0.262742 12 6 0 -1.426279 0.804068 1.011917 13 6 0 -3.036614 -0.461819 -0.473749 14 6 0 -0.805641 -2.526606 -0.929572 15 6 0 0.475056 -1.390127 0.874460 16 6 0 -3.968627 -0.892758 0.471586 17 6 0 -3.517906 -0.264022 -1.770259 18 6 0 2.648248 -0.974242 1.063728 19 6 0 -5.305134 -1.117939 0.185359 20 6 0 -4.850785 -0.476851 -2.109079 21 6 0 -3.108842 2.666809 1.363117 22 6 0 2.400799 -1.320613 2.369766 23 6 0 -5.723957 -0.900665 -1.119174 24 6 0 3.942793 -0.566294 0.498538 25 6 0 -2.650008 3.756349 -0.360030 26 6 0 5.123692 -0.597745 1.256078 27 6 0 4.007668 -0.131688 -0.833798 28 6 0 6.332089 -0.203669 0.705807 29 6 0 5.211340 0.264095 -1.395358 30 6 0 6.383482 0.231392 -0.627047 31 6 0 7.628192 0.638271 -1.199013 32 1 0 -1.532983 -2.012624 1.028655 33 1 0 -0.366478 1.026378 1.160693 34 1 0 -1.844452 0.412612 1.939173 35 1 0 -0.148436 -2.116498 -1.697655 36 1 0 -1.795900 -2.689964 -1.362422 37 1 0 -0.407243 -3.492210 -0.607295 38 1 0 -1.058942 1.225493 -1.330655 39 1 0 -2.811914 0.059047 -2.526923 40 1 0 -5.991256 -1.450636 0.954986 41 1 0 -5.211360 -0.319977 -3.119388 42 1 0 -3.524039 2.297272 2.290462 43 1 0 3.083847 -1.358128 3.206286 44 1 0 -2.663257 4.517475 -1.128117 45 1 0 5.106110 -0.939096 2.285846 46 1 0 3.095947 -0.108388 -1.420040 47 1 0 7.239279 -0.232892 1.299858 48 1 0 5.250588 0.600072 -2.426169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436915 0.000000 3 F 8.748960 4.678981 0.000000 4 O 4.617857 4.273521 6.296609 0.000000 5 N 5.082463 3.622694 6.201614 2.933891 0.000000 6 N 2.562504 5.332878 8.718923 3.128000 4.799490 7 N 5.939353 4.747269 6.551097 2.775889 1.351201 8 N 7.163274 4.982926 6.394340 4.786538 2.190107 9 N 9.353914 12.846930 15.793696 9.546518 11.068723 10 C 3.866038 2.899729 5.673649 1.405001 2.478610 11 C 2.834540 3.096788 6.367571 2.392257 3.840713 12 C 3.678950 2.965563 6.387357 2.407072 1.449358 13 C 5.018264 2.372639 4.138671 2.419705 2.918373 14 C 3.914609 4.098188 6.385172 2.816369 5.027739 15 C 1.750888 4.145904 7.836748 3.025505 4.303878 16 C 5.228894 1.352935 3.591431 3.737842 3.478725 17 C 6.258861 3.616673 3.612679 2.746361 3.664949 18 C 2.538597 6.255680 9.976338 4.400748 5.650279 19 C 6.534264 2.334419 2.344899 4.868034 4.519907 20 C 7.402945 4.111411 2.355364 4.135509 4.665487 21 C 5.965275 3.824612 6.104882 4.205193 1.342588 22 C 1.712817 6.005684 10.150417 5.144312 5.871091 23 C 7.495350 3.591095 1.340294 4.994164 5.001915 24 C 3.980067 7.633706 11.135694 5.195161 6.600126 25 C 7.080930 5.382009 6.622197 4.019276 2.089700 26 C 4.705556 8.721230 12.438755 6.561799 7.725675 27 C 4.975189 8.063025 11.079244 4.914175 6.679120 28 C 6.080282 9.996440 13.543601 7.483471 8.741837 29 C 6.293189 9.425706 12.301004 6.083552 7.828568 30 C 6.768105 10.318709 13.486550 7.282732 8.792722 31 C 8.193121 11.708933 14.746546 8.507391 10.028402 32 H 2.769293 2.339081 6.069825 3.304183 4.108987 33 H 3.283254 3.894019 7.443752 2.593847 2.073046 34 H 3.416245 2.308908 6.350452 3.354937 2.059554 35 H 4.380712 4.956315 6.942740 2.528826 5.192432 36 H 4.784345 3.911010 5.450543 3.101208 5.175765 37 H 3.818489 4.604535 7.068344 3.846454 5.940065 38 H 5.213003 4.606485 6.396404 0.977224 2.438641 39 H 6.468258 4.493885 4.498411 2.322926 3.858837 40 H 6.935523 2.570880 2.609184 5.840919 5.222570 41 H 8.358555 5.195309 2.598400 4.755332 5.460662 42 H 5.871192 3.451605 6.129438 4.880440 2.132231 43 H 2.447697 6.815493 11.109345 6.189244 6.696148 44 H 8.015032 6.383932 7.119404 4.613609 3.130920 45 H 4.437182 8.693283 12.674303 7.057895 7.971002 46 H 4.904183 7.445984 10.158078 3.987592 6.027225 47 H 6.780322 10.852694 14.535920 8.521789 9.646350 48 H 7.116509 9.905014 12.422587 6.238849 8.135301 6 7 8 9 10 6 N 0.000000 7 N 5.079819 0.000000 8 N 6.950616 2.254814 0.000000 9 N 7.611734 10.671923 12.655734 0.000000 10 C 3.229687 2.975669 4.499338 10.380199 0.000000 11 C 2.495805 4.453417 5.942471 10.049463 1.562251 12 C 3.574038 2.427960 3.608928 10.418740 1.547213 13 C 4.671915 3.426349 4.411334 11.825691 1.535088 14 C 3.025960 5.382489 7.026904 10.100199 2.552973 15 C 1.298272 4.886957 6.492451 8.871568 2.557872 16 C 5.521361 4.313994 4.689510 12.924683 2.578073 17 C 5.500970 3.712001 4.733795 12.222424 2.548138 18 C 1.377212 5.982497 7.746209 6.865802 4.440598 19 C 6.852281 5.237893 5.242150 14.222870 3.868110 20 C 6.836342 4.740660 5.279428 13.577036 3.844192 21 C 6.045887 2.198876 1.323639 12.252210 3.604409 22 C 2.314735 6.472028 7.940536 7.775836 4.816686 23 C 7.397064 5.391266 5.495990 14.497068 4.333355 24 C 2.453502 6.693156 8.587677 5.395765 5.548751 25 C 6.388732 1.323840 1.353296 11.703282 4.126706 26 C 3.743443 7.869653 9.652339 4.833094 6.836871 27 C 2.829329 6.498145 8.572928 4.834834 5.608743 28 C 4.877908 8.725989 10.574689 3.510854 7.935311 29 C 4.214542 7.506984 9.595579 3.512382 6.900745 30 C 5.071859 8.568560 10.553490 2.592161 7.968565 31 C 6.466815 9.698775 11.688041 1.163175 9.285899 32 H 3.329173 4.968876 6.100534 10.939220 2.143941 33 H 2.951337 2.731724 4.162119 9.440735 2.159828 34 H 4.055857 3.303034 3.920213 11.101812 2.194044 35 H 2.796005 5.288003 7.172081 9.316158 2.830295 36 H 4.063487 5.509211 6.983914 11.064619 2.767386 37 H 3.259863 6.386859 7.986392 10.144298 3.502096 38 H 3.782845 1.921800 4.055503 9.709667 1.934185 39 H 5.274194 3.558442 4.967632 11.522056 2.707972 40 H 7.583492 6.073425 5.796792 15.061132 4.731067 41 H 7.578955 5.317156 5.867039 13.988819 4.713754 42 H 6.398782 3.228125 2.151989 12.860907 4.013770 43 H 3.358569 7.331889 8.682607 7.747649 5.836300 44 H 7.091774 2.103190 2.149762 11.860632 4.960896 45 H 4.107130 8.280624 9.906147 5.634144 7.129240 46 H 2.447843 5.758661 7.916521 5.654756 4.826948 47 H 5.844701 9.673893 11.445742 3.492342 8.914510 48 H 4.843762 7.645700 9.794677 3.495263 7.227325 11 12 13 14 15 11 C 0.000000 12 C 2.546429 0.000000 13 C 2.526275 2.530386 0.000000 14 C 1.531146 3.904864 3.073820 0.000000 15 C 1.505631 2.906624 3.874436 2.487228 0.000000 16 C 3.160086 3.103983 1.395713 3.825858 4.489544 17 C 3.570579 3.640910 1.397033 3.630761 4.919999 18 C 3.675297 4.445992 5.911351 4.279302 2.220709 19 C 4.439894 4.407134 2.451754 4.844879 5.827481 20 C 4.745078 4.807142 2.442487 4.685715 6.172533 21 C 4.907741 2.534593 3.628719 6.126395 5.435240 22 C 3.914588 4.583072 6.195851 4.756186 2.439110 23 C 5.072914 5.090944 2.798387 5.183578 6.530078 24 C 4.940442 5.564924 7.047580 5.331973 3.584022 25 C 5.644017 3.477889 4.237374 6.572792 6.146235 26 C 6.171150 6.702747 8.342744 6.607159 4.731101 27 C 5.219853 5.814644 7.061199 5.377057 4.120820 28 C 7.362437 7.829528 9.446194 7.682296 5.978374 29 C 6.582194 7.081280 8.330970 6.648987 5.506442 30 C 7.544771 8.000408 9.446812 7.705943 6.308196 31 C 8.919258 9.321972 10.745897 9.012136 7.718876 32 H 1.094380 2.818762 2.631183 2.151245 2.107961 33 H 2.796142 1.093038 3.466375 4.145572 2.574802 34 H 2.766329 1.089912 2.829854 4.236488 3.124676 35 H 2.165782 4.183823 3.546475 1.090898 2.744474 36 H 2.172309 4.240562 2.700693 1.093005 3.442450 37 H 2.164585 4.703009 4.014312 1.093149 2.718971 38 H 3.221858 2.408356 2.737242 3.781968 3.749287 39 H 3.759324 3.872781 2.130098 3.641740 4.947089 40 H 5.150425 5.091754 3.427675 5.621377 6.467097 41 H 5.628818 5.714718 3.427688 5.392112 7.030745 42 H 5.099810 2.874879 3.935864 6.405319 5.620919 43 H 4.948969 5.461829 7.197644 5.796445 3.499175 44 H 6.491160 4.460858 5.035966 7.287609 6.982771 45 H 6.358556 6.879943 8.610872 6.914325 4.862314 46 H 4.565776 5.215124 6.215198 4.616354 3.711692 47 H 8.302440 8.732129 10.430343 8.657494 6.875672 48 H 7.044974 7.512829 8.580051 6.978097 6.136836 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643817 6.823294 0.000000 19 C 1.385237 2.783487 8.003028 0.000000 20 C 2.758807 1.391640 8.157794 2.425258 0.000000 21 C 3.768896 4.309890 6.818429 4.531570 4.997310 22 C 6.660010 7.299812 1.373660 8.012123 8.564897 23 C 2.368916 2.386606 8.652416 1.387238 1.386348 24 C 7.918198 7.803898 1.470274 9.269657 9.172495 25 C 4.903523 4.348032 7.244108 5.577260 5.081592 26 C 9.130867 9.162276 2.511289 10.496544 10.527539 27 C 8.118161 7.584770 2.481637 9.420172 8.956431 28 C 10.326395 10.156620 3.780551 11.684678 11.534941 29 C 9.439046 8.753239 3.761651 10.724034 10.114581 30 C 10.470762 9.979471 4.273668 11.794254 11.353712 31 C 11.816140 11.197141 5.702635 13.125231 12.561711 32 H 2.738026 3.851161 4.308382 3.967459 4.817861 33 H 4.139254 4.493006 3.619456 5.471717 5.749792 34 H 2.893082 4.125307 4.782690 4.170703 5.120305 35 H 4.560373 3.845811 4.092851 5.579820 4.996978 36 H 3.363670 3.002803 5.346060 4.145070 3.845475 37 H 4.539228 4.631404 4.297500 5.500436 5.576093 38 H 4.025087 2.908335 4.931041 5.081350 4.228710 39 H 3.351862 1.084131 6.616179 3.867547 2.149134 40 H 2.153122 3.866843 8.653313 1.083410 3.411368 41 H 3.842858 2.165887 8.927484 3.401014 1.084135 42 H 3.698954 4.801012 7.092588 4.389467 5.367679 43 H 7.578426 8.339437 2.219836 8.919567 9.591044 44 H 5.790826 4.899540 7.948285 6.361024 5.539933 45 H 9.254433 9.554128 2.745158 10.622524 10.893520 46 H 7.355385 6.624947 2.668190 8.612471 7.985054 47 H 11.257824 11.186760 4.656492 12.624884 12.563837 48 H 9.778520 8.835347 4.629257 11.008856 10.163565 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072225 8.852160 0.000000 24 C 7.805511 2.539338 9.806878 0.000000 25 C 2.089704 7.664071 5.631451 7.930158 0.000000 26 C 8.856826 3.029354 11.108784 1.403346 9.055404 27 C 7.956301 3.776029 9.766130 1.402930 7.724372 28 C 9.889533 4.412636 12.213296 2.425529 9.873997 29 C 9.088874 4.958488 11.000621 2.426025 8.664210 30 C 9.999810 5.220284 12.170202 2.803606 9.700544 31 C 11.223341 6.625636 13.440781 4.232591 10.773472 32 H 4.948968 4.213324 4.838790 5.688322 6.037983 33 H 3.201959 3.824664 6.133015 4.641645 3.870381 34 H 2.648004 4.605609 5.111628 6.043665 4.137128 35 H 6.404089 4.865794 5.735794 4.895360 6.522073 36 H 6.152023 5.780713 4.323239 6.395760 6.579456 37 H 7.008186 4.632907 5.936799 5.357860 7.591624 38 H 3.679115 5.669708 5.131047 5.619057 3.143061 39 H 4.692654 7.283777 3.373841 7.427686 4.288553 40 H 5.042642 8.511469 2.162419 9.983774 6.325022 41 H 5.782242 9.438064 2.144950 9.846247 5.548966 42 H 1.081164 6.942556 5.166436 8.195400 3.149277 43 H 7.612278 1.080614 9.823253 2.949015 8.470748 44 H 3.135244 8.483108 6.222878 8.492974 1.081409 45 H 9.018836 2.733368 11.352797 2.164892 9.444852 46 H 7.344867 4.039227 8.860527 2.146571 7.005413 47 H 10.746900 5.073335 13.203906 3.408825 10.792000 48 H 9.407984 5.900112 11.153524 3.409494 8.755023 26 27 28 29 30 26 C 0.000000 27 C 2.414602 0.000000 28 C 1.385033 2.788996 0.000000 29 C 2.789366 1.385936 2.426886 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718566 3.719465 2.452976 2.453515 1.428986 32 H 6.809179 6.140477 8.076874 7.519653 8.393293 33 H 5.726154 4.944923 6.825741 6.182760 7.027800 34 H 7.074070 6.498687 8.291973 7.805469 8.620743 35 H 6.231091 4.686035 7.171663 5.872462 7.023158 36 H 7.688607 6.364403 8.747768 7.604536 8.716501 37 H 6.514701 5.553004 7.612971 6.804362 7.744646 38 H 6.945527 5.268714 7.798527 6.343888 7.541417 39 H 8.815685 7.029206 9.702182 8.105250 9.391194 40 H 11.151689 10.242942 12.388779 11.574221 12.588335 41 H 11.226538 9.499992 12.161285 10.580458 11.872494 42 H 9.177926 8.508082 10.291214 9.696696 10.532743 43 H 2.922749 4.322023 4.258667 5.322871 5.301755 44 H 9.616987 8.136497 10.323213 8.953878 10.023226 45 H 1.085013 3.404506 2.130822 3.874275 3.389198 46 H 3.393055 1.084185 3.873102 2.148078 3.398849 47 H 2.147264 3.873763 1.084778 3.409357 2.158914 48 H 3.874250 2.148481 3.409534 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793716 0.000000 33 H 8.344675 3.257867 0.000000 34 H 9.981489 2.609181 1.779648 0.000000 35 H 8.265189 3.059497 4.253865 4.743352 0.000000 36 H 9.995868 2.499032 4.713868 4.530879 1.776340 37 H 9.054238 2.476449 4.852328 4.878289 1.774387 38 H 8.707954 4.034409 2.593447 3.459707 3.483191 39 H 10.540145 4.309248 4.529282 4.583340 3.537626 40 H 13.946062 4.494159 6.149475 4.651484 6.451234 41 H 13.017687 5.796703 6.603381 6.120604 5.557158 42 H 11.802584 4.912399 3.586326 2.548796 6.839674 43 H 6.636516 5.146412 4.666376 5.387878 5.922113 44 H 10.998508 6.969317 4.764620 5.189278 7.117465 45 H 4.581838 6.841823 5.922692 7.089260 6.698120 46 H 4.598652 5.572182 4.465004 5.996940 3.825651 47 H 2.674797 8.955086 7.710556 9.129050 8.192154 48 H 2.675887 8.048529 6.678230 8.332523 6.087689 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984335 4.817125 0.000000 39 H 3.153634 4.698813 2.421686 0.000000 40 H 4.950487 6.147353 6.059171 4.950864 0.000000 41 H 4.513217 6.281180 4.778140 2.500403 4.299669 42 H 6.418921 7.185368 4.509756 5.359475 4.681610 43 H 6.816070 5.593337 6.664956 8.344943 9.350637 44 H 7.263221 8.337621 3.667696 4.675076 7.143756 45 H 8.000821 6.729466 7.468092 9.319557 11.188583 46 H 5.531548 4.937930 4.364669 6.012990 9.487868 47 H 9.734444 8.528170 8.826492 10.758994 13.290933 48 H 7.849134 7.215687 6.434398 8.081262 11.917075 41 42 43 44 45 41 H 0.000000 42 H 6.242077 0.000000 43 H 10.483433 7.606894 0.000000 44 H 5.818843 4.166164 9.291876 0.000000 45 H 11.664049 9.217026 2.261049 10.089221 0.000000 46 H 8.481975 7.961108 4.792169 7.392717 4.297025 47 H 13.211954 11.100992 4.708316 11.248167 2.453835 48 H 10.525179 10.105502 6.344594 8.925241 4.959133 46 47 48 46 H 0.000000 47 H 4.957877 0.000000 48 H 2.481268 4.304881 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740307 0.0625460 0.0595601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5805849690 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000002 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 609. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 3501 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1004. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 3085 1984. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000789 -0.000002973 -0.000001638 2 9 0.000000466 -0.000001647 -0.000000249 3 9 -0.000000688 0.000001101 0.000000031 4 8 -0.000000290 0.000001644 0.000000674 5 7 -0.000000778 0.000000461 0.000001995 6 7 -0.000000669 -0.000001237 -0.000000357 7 7 0.000000369 0.000000800 0.000003016 8 7 0.000000639 -0.000001197 0.000004545 9 7 -0.000000894 0.000001488 -0.000000231 10 6 -0.000000237 -0.000000273 0.000000222 11 6 0.000000436 -0.000000027 -0.000001483 12 6 0.000000084 -0.000001323 0.000000401 13 6 -0.000000142 0.000000329 0.000000748 14 6 -0.000000307 0.000001085 -0.000001881 15 6 0.000000283 0.000000267 -0.000002123 16 6 0.000001054 -0.000000534 -0.000000287 17 6 -0.000000374 0.000001686 0.000000307 18 6 0.000001009 -0.000000701 -0.000001030 19 6 -0.000001186 -0.000000310 -0.000001060 20 6 -0.000000333 0.000001727 0.000000333 21 6 0.000000003 -0.000001748 0.000003488 22 6 0.000000203 -0.000001724 -0.000001621 23 6 0.000000640 0.000000685 0.000001132 24 6 -0.000000051 -0.000000583 -0.000001276 25 6 -0.000000008 -0.000000695 0.000003187 26 6 0.000000065 -0.000000845 -0.000001809 27 6 -0.000000204 0.000000672 0.000000023 28 6 -0.000000248 -0.000000381 -0.000001735 29 6 -0.000000041 0.000001424 -0.000000320 30 6 -0.000000307 0.000000488 -0.000000370 31 6 0.000000889 0.000001897 -0.000001113 32 1 0.000000138 -0.000001421 -0.000001387 33 1 0.000000135 -0.000000949 0.000001062 34 1 0.000000176 -0.000001903 0.000000966 35 1 -0.000000277 0.000001497 -0.000001741 36 1 -0.000000267 0.000001050 -0.000002222 37 1 0.000000144 0.000000384 -0.000003223 38 1 0.000000005 0.000001256 0.000001274 39 1 -0.000000536 0.000002221 0.000000590 40 1 0.000000464 -0.000001061 -0.000000138 41 1 -0.000000432 0.000002711 0.000000772 42 1 0.000000139 -0.000002275 0.000003064 43 1 0.000000620 -0.000002823 -0.000001644 44 1 -0.000000423 0.000001026 0.000004756 45 1 0.000000413 -0.000002058 -0.000001430 46 1 -0.000000366 0.000001409 -0.000000669 47 1 0.000000261 -0.000001016 -0.000001338 48 1 -0.000000366 0.000002395 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004756 RMS 0.000001343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000933 RMS 0.000000228 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= -8.73D-11 DEPred=-1.16D-10 R= 7.53D-01 Trust test= 7.53D-01 RLast= 1.39D-04 DXMaxT set to 3.30D-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 --- 0.00078 0.00267 0.00315 0.00367 0.00519 Eigenvalues --- 0.00720 0.00979 0.01322 0.01436 0.01491 Eigenvalues --- 0.01791 0.01816 0.01947 0.02045 0.02062 Eigenvalues --- 0.02123 0.02131 0.02144 0.02161 0.02171 Eigenvalues --- 0.02172 0.02190 0.02200 0.02203 0.02207 Eigenvalues --- 0.02233 0.02249 0.02262 0.02274 0.02293 Eigenvalues --- 0.02466 0.02508 0.02639 0.02895 0.03911 Eigenvalues --- 0.04865 0.04910 0.05435 0.05597 0.05678 Eigenvalues --- 0.05741 0.05894 0.06060 0.06562 0.06919 Eigenvalues --- 0.07119 0.08271 0.08497 0.09397 0.12535 Eigenvalues --- 0.14578 0.15205 0.15957 0.15968 0.16000 Eigenvalues --- 0.16001 0.16002 0.16004 0.16007 0.16011 Eigenvalues --- 0.16045 0.16106 0.16143 0.16990 0.17452 Eigenvalues --- 0.17834 0.18943 0.20555 0.21432 0.21995 Eigenvalues --- 0.22549 0.22747 0.23439 0.23724 0.24117 Eigenvalues --- 0.24223 0.24600 0.24774 0.24950 0.25021 Eigenvalues --- 0.25154 0.25636 0.25816 0.26085 0.26770 Eigenvalues --- 0.27279 0.28066 0.29006 0.29452 0.30797 Eigenvalues --- 0.31851 0.32906 0.33672 0.34429 0.34483 Eigenvalues --- 0.34486 0.34567 0.34811 0.35067 0.35352 Eigenvalues --- 0.35395 0.35414 0.35476 0.35499 0.35539 Eigenvalues --- 0.35613 0.35624 0.35689 0.35967 0.36248 Eigenvalues --- 0.36625 0.41388 0.41604 0.42241 0.42495 Eigenvalues --- 0.42909 0.43653 0.44899 0.45394 0.46295 Eigenvalues --- 0.46639 0.47011 0.47302 0.47508 0.47613 Eigenvalues --- 0.48215 0.48659 0.48984 0.49835 0.52191 Eigenvalues --- 0.53029 0.53951 0.55884 0.56644 0.61779 Eigenvalues --- 0.65254 0.65972 1.27087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-3.98132852D-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= 7.81786854D-04 Quartic linear search produced a step of -0.09002. Iteration 1 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63752 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90986 0.00000 0.00000 0.00000 0.00000 1.90986 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90074 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 -0.00000 0.00000 0.00000 1.87240 A21 1.94731 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89262 0.00000 0.00000 -0.00000 -0.00000 1.89262 A23 1.87728 0.00000 -0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 -0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98155 -0.00000 0.00000 -0.00000 -0.00000 1.98155 A37 2.10889 0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 -0.00000 0.00000 0.00000 2.19240 A39 2.08301 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0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 -0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 -0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10996 0.00000 -0.00000 0.00000 0.00000 2.10997 A73 2.07291 0.00000 0.00000 -0.00000 0.00000 2.07291 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 0.00000 -0.00000 0.00000 0.00000 2.09165 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-4.187620D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747698 -1.720631 2.572126 2 9 0 -3.568667 -1.110757 1.745531 3 9 0 -7.012483 -1.111377 -1.421961 4 8 0 -0.870877 0.268592 -1.268152 5 7 0 -2.116349 2.042203 0.709422 6 7 0 1.546294 -1.023610 0.239138 7 7 0 -1.807952 2.735996 -0.408292 8 7 0 -3.470177 3.763732 0.716409 9 7 0 8.641646 0.969611 -1.663898 10 6 0 -1.557698 -0.217227 -0.142860 11 6 0 -0.888946 -1.569589 0.262751 12 6 0 -1.426290 0.804079 1.011926 13 6 0 -3.036610 -0.461815 -0.473748 14 6 0 -0.805632 -2.526593 -0.929561 15 6 0 0.475060 -1.390108 0.874469 16 6 0 -3.968624 -0.892763 0.471582 17 6 0 -3.517898 -0.264019 -1.770259 18 6 0 2.648254 -0.974230 1.063734 19 6 0 -5.305128 -1.117954 0.185350 20 6 0 -4.850774 -0.476858 -2.109085 21 6 0 -3.108881 2.666796 1.363107 22 6 0 2.400799 -1.320568 2.369780 23 6 0 -5.723948 -0.900681 -1.119184 24 6 0 3.942800 -0.566297 0.498538 25 6 0 -2.650039 3.756345 -0.360035 26 6 0 5.123708 -0.597795 1.256061 27 6 0 4.007667 -0.131655 -0.833786 28 6 0 6.332107 -0.203730 0.705785 29 6 0 5.211340 0.264119 -1.395351 30 6 0 6.383492 0.231368 -0.627056 31 6 0 7.628204 0.638236 -1.199029 32 1 0 -1.532978 -2.012613 1.028663 33 1 0 -0.366492 1.026397 1.160705 34 1 0 -1.844464 0.412621 1.939181 35 1 0 -0.148437 -2.116479 -1.697649 36 1 0 -1.795893 -2.689963 -1.362406 37 1 0 -0.407221 -3.492192 -0.607286 38 1 0 -1.058939 1.225511 -1.330639 39 1 0 -2.811907 0.059057 -2.526921 40 1 0 -5.991250 -1.450657 0.954974 41 1 0 -5.211346 -0.319985 -3.119395 42 1 0 -3.524086 2.297251 2.290445 43 1 0 3.083843 -1.358058 3.206304 44 1 0 -2.663289 4.517472 -1.128120 45 1 0 5.106133 -0.939180 2.285818 46 1 0 3.095939 -0.108319 -1.420016 47 1 0 7.239304 -0.232991 1.299822 48 1 0 5.250583 0.600124 -2.426153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436915 0.000000 3 F 8.748962 4.678982 0.000000 4 O 4.617849 4.273519 6.296610 0.000000 5 N 5.082454 3.622693 6.201612 2.933887 0.000000 6 N 2.562504 5.332883 8.718923 3.128006 4.799513 7 N 5.939340 4.747271 6.551103 2.775887 1.351201 8 N 7.163267 4.982915 6.394314 4.786527 2.190106 9 N 9.353915 12.846941 15.793695 9.546524 11.068765 10 C 3.866034 2.899727 5.673649 1.405000 2.478608 11 C 2.834542 3.096784 6.367568 2.392258 3.840712 12 C 3.678941 2.965561 6.387358 2.407070 1.449358 13 C 5.018262 2.372637 4.138672 2.419705 2.918368 14 C 3.914617 4.098179 6.385162 2.816374 5.027737 15 C 1.750890 4.145903 7.836746 3.025501 4.303881 16 C 5.228894 1.352935 3.591431 3.737841 3.478723 17 C 6.258860 3.616673 3.612679 2.746363 3.664945 18 C 2.538598 6.255686 9.976339 4.400748 5.650296 19 C 6.534265 2.334419 2.344899 4.868035 4.519907 20 C 7.402945 4.111410 2.355364 4.135510 4.665483 21 C 5.965270 3.824600 6.104860 4.205184 1.342588 22 C 1.712816 6.005684 10.150416 5.144302 5.871085 23 C 7.495351 3.591095 1.340295 4.994166 5.001913 24 C 3.980067 7.633713 11.135693 5.195163 6.600153 25 C 7.080920 5.382004 6.622184 4.019267 2.089700 26 C 4.705556 8.721245 12.438759 6.561808 7.725725 27 C 4.975187 8.063024 11.079238 4.914170 6.679126 28 C 6.080283 9.996454 13.543604 7.483481 8.741889 29 C 6.293187 9.425707 12.300998 6.083549 7.828581 30 C 6.768105 10.318718 13.486548 7.282737 8.792758 31 C 8.193121 11.708943 14.746545 8.507397 10.028441 32 H 2.769298 2.339076 6.069824 3.304184 4.108986 33 H 3.283243 3.894018 7.443752 2.593842 2.073046 34 H 3.416238 2.308909 6.350455 3.354936 2.059554 35 H 4.380723 4.956304 6.942720 2.528825 5.192428 36 H 4.784350 3.910997 5.450532 3.101224 5.175767 37 H 3.818498 4.604533 7.068342 3.846455 5.940064 38 H 5.212990 4.606485 6.396411 0.977223 2.438637 39 H 6.468258 4.493885 4.498410 2.322930 3.858832 40 H 6.935523 2.570879 2.609186 5.840919 5.222569 41 H 8.358554 5.195308 2.598399 4.755333 5.460657 42 H 5.871189 3.451585 6.129407 4.880429 2.132231 43 H 2.447696 6.815491 11.109343 6.189229 6.696132 44 H 8.015022 6.383928 7.119394 4.613602 3.130920 45 H 4.437183 8.693302 12.674310 7.057907 7.971067 46 H 4.904180 7.445975 10.158067 3.987575 6.027205 47 H 6.780323 10.852713 14.535925 8.521802 9.646415 48 H 7.116507 9.905011 12.422577 6.238842 8.135300 6 7 8 9 10 6 N 0.000000 7 N 5.079839 0.000000 8 N 6.950641 2.254814 0.000000 9 N 7.611734 10.671961 12.655798 0.000000 10 C 3.229696 2.975670 4.499329 10.380209 0.000000 11 C 2.495805 4.453418 5.942464 10.049462 1.562252 12 C 3.574060 2.427960 3.608926 10.418770 1.547212 13 C 4.671919 3.426351 4.411315 11.825697 1.535087 14 C 3.025949 5.382491 7.026892 10.100186 2.552973 15 C 1.298271 4.886957 6.492453 8.871567 2.557872 16 C 5.521364 4.313998 4.689493 12.924690 2.578071 17 C 5.500972 3.712003 4.733770 12.222425 2.548138 18 C 1.377212 5.982509 7.746233 6.865802 4.440603 19 C 6.852282 5.237899 5.242130 14.222874 3.868109 20 C 6.836341 4.740664 5.279401 13.577034 3.844191 21 C 6.045913 2.198877 1.323639 12.252268 3.604400 22 C 2.314735 6.472015 7.940535 7.775837 4.816681 23 C 7.397065 5.391272 5.495965 14.497068 4.333355 24 C 2.453501 6.693177 8.587715 5.395766 5.548758 25 C 6.388754 1.323839 1.353297 11.703336 4.126699 26 C 3.743441 7.869698 9.652409 4.833095 6.836885 27 C 2.829330 6.498145 8.572940 4.834835 5.608742 28 C 4.877906 8.726036 10.574764 3.510854 7.935326 29 C 4.214542 7.506992 9.595601 3.512383 6.900746 30 C 5.071859 8.568592 10.553543 2.592162 7.968574 31 C 6.466815 9.698809 11.688100 1.163175 9.285909 32 H 3.329172 4.968877 6.100525 10.939219 2.143942 33 H 2.951366 2.731719 4.162123 9.440770 2.159827 34 H 4.055877 3.303034 3.920212 11.101842 2.194046 35 H 2.796000 5.288000 7.172065 9.316150 2.830291 36 H 4.063482 5.509221 6.983902 11.064610 2.767391 37 H 3.259839 6.386860 7.986383 10.144264 3.502097 38 H 3.782854 1.921798 4.055495 9.709680 1.934185 39 H 5.274198 3.558443 4.967608 11.522057 2.707974 40 H 7.583493 6.073430 5.796773 15.061137 4.731065 41 H 7.578953 5.317160 5.867010 13.988814 4.713753 42 H 6.398807 3.228126 2.151991 12.860968 4.013759 43 H 3.358569 7.331865 8.682597 7.747650 5.836291 44 H 7.091796 2.103190 2.149762 11.860688 4.960892 45 H 4.107126 8.280683 9.906236 5.634146 7.129258 46 H 2.447846 5.758633 7.916500 5.654757 4.826937 47 H 5.844698 9.673954 11.445836 3.492342 8.914529 48 H 4.843764 7.645693 9.794680 3.495263 7.227321 11 12 13 14 15 11 C 0.000000 12 C 2.546430 0.000000 13 C 2.526273 2.530385 0.000000 14 C 1.531145 3.904865 3.073815 0.000000 15 C 1.505631 2.906627 3.874435 2.487227 0.000000 16 C 3.160082 3.103982 1.395712 3.825848 4.489543 17 C 3.570579 3.640909 1.397034 3.630757 4.919998 18 C 3.675297 4.446007 5.911354 4.279298 2.220709 19 C 4.439891 4.407134 2.451755 4.844869 5.827481 20 C 4.745076 4.807141 2.442487 4.685708 6.172530 21 C 4.907734 2.534592 3.628700 6.126384 5.435244 22 C 3.914589 4.583067 6.195848 4.756191 2.439111 23 C 5.072912 5.090943 2.798388 5.183568 6.530076 24 C 4.940441 5.564946 7.047583 5.331964 3.584021 25 C 5.644012 3.477889 4.237362 6.572785 6.146236 26 C 6.171147 6.702785 8.342753 6.607139 4.731100 27 C 5.219853 5.814649 7.061195 5.377058 4.120820 28 C 7.362435 7.829567 9.446204 7.682276 5.978373 29 C 6.582194 7.081291 8.330968 6.648984 5.506442 30 C 7.544770 8.000435 9.446816 7.705930 6.308195 31 C 8.919257 9.322001 10.745902 9.012123 7.718876 32 H 1.094381 2.818762 2.631183 2.151244 2.107962 33 H 2.796144 1.093038 3.466373 4.145576 2.574808 34 H 2.766331 1.089912 2.829854 4.236488 3.124681 35 H 2.165782 4.183823 3.546463 1.090898 2.744478 36 H 2.172309 4.240565 2.700693 1.093005 3.442450 37 H 2.164585 4.703010 4.014313 1.093149 2.718966 38 H 3.221858 2.408353 2.737246 3.781972 3.749282 39 H 3.759327 3.872781 2.130099 3.641742 4.947089 40 H 5.150420 5.091752 3.427674 5.621365 6.467095 41 H 5.628816 5.714717 3.427687 5.392106 7.030742 42 H 5.099800 2.874878 3.935840 6.405303 5.620923 43 H 4.948970 5.461816 7.197637 5.796454 3.499176 44 H 6.491157 4.460858 5.035957 7.287603 6.982771 45 H 6.358552 6.879993 8.610885 6.914297 4.862312 46 H 4.565777 5.215110 6.215187 4.616368 3.711691 47 H 8.302437 8.732177 10.430356 8.657469 6.875671 48 H 7.044975 7.512830 8.580045 6.978100 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643821 6.823295 0.000000 19 C 1.385238 2.783487 8.003031 0.000000 20 C 2.758805 1.391640 8.157793 2.425257 0.000000 21 C 3.768878 4.309868 6.818453 4.531550 4.997287 22 C 6.660009 7.299808 1.373659 8.012123 8.564893 23 C 2.368916 2.386607 8.652417 1.387237 1.386349 24 C 7.918202 7.803898 1.470273 9.269660 9.172493 25 C 4.903514 4.348016 7.244126 5.577251 5.081577 26 C 9.130877 9.162281 2.511288 10.496553 10.527541 27 C 8.118158 7.584763 2.481636 9.420169 8.956424 28 C 10.326406 10.156625 3.780551 11.684686 11.534943 29 C 9.439044 8.753233 3.761650 10.724031 10.114574 30 C 10.470767 9.979471 4.273668 11.794258 11.353709 31 C 11.816146 11.197141 5.702635 13.125235 12.561709 32 H 2.738024 3.851163 4.308384 3.967457 4.817860 33 H 4.139254 4.493005 3.619476 5.471717 5.749791 34 H 2.893083 4.125309 4.782706 4.170705 5.120306 35 H 4.560359 3.845797 4.092853 5.579803 4.996960 36 H 3.363659 3.002807 5.346058 4.145057 3.845473 37 H 4.539226 4.631406 4.297484 5.500434 5.576092 38 H 4.025090 2.908341 4.931041 5.081355 4.228718 39 H 3.351861 1.084131 6.616181 3.867547 2.149133 40 H 2.153122 3.866843 8.653315 1.083410 3.411368 41 H 3.842857 2.165887 8.927481 3.401013 1.084135 42 H 3.698928 4.800986 7.092616 4.389438 5.367649 43 H 7.578423 8.339430 2.219835 8.919566 9.591038 44 H 5.790819 4.899526 7.948302 6.361017 5.539920 45 H 9.254448 9.554136 2.745157 10.622536 10.893526 46 H 7.355375 6.624935 2.668189 8.612461 7.985041 47 H 11.257838 11.186768 4.656491 12.624896 12.563841 48 H 9.778514 8.835338 4.629256 11.008850 10.163554 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072203 8.852158 0.000000 24 C 7.805548 2.539338 9.806878 0.000000 25 C 2.089705 7.664065 5.631440 7.930189 0.000000 26 C 8.856893 3.029357 11.108789 1.403345 9.055465 27 C 7.956314 3.776026 9.766125 1.402929 7.724379 28 C 9.889603 4.412639 12.213301 2.425529 9.874062 29 C 9.088896 4.958485 11.000616 2.426025 8.664225 30 C 9.999860 5.220284 12.170202 2.803606 9.700589 31 C 11.223395 6.625637 13.440782 4.232593 10.773523 32 H 4.948959 4.213327 4.838789 5.688322 6.037978 33 H 3.201965 3.824657 6.133014 4.641673 3.870381 34 H 2.648003 4.605607 5.111630 6.043687 4.137128 35 H 6.404076 4.865805 5.735775 4.895357 6.522061 36 H 6.152011 5.780716 4.323229 6.395754 6.579453 37 H 7.008178 4.632910 5.936797 5.357835 7.591617 38 H 3.679108 5.669692 5.131054 5.619062 3.143054 39 H 4.692634 7.283773 3.373841 7.427687 4.288535 40 H 5.042623 8.511469 2.162419 9.983776 6.325014 41 H 5.782218 9.438059 2.144951 9.846243 5.548948 42 H 1.081164 6.942563 5.166405 8.195439 3.149279 43 H 7.612270 1.080614 9.823249 2.949015 8.470731 44 H 3.135245 8.483100 6.222868 8.493005 1.081409 45 H 9.018920 2.733374 11.352805 2.164891 9.444929 46 H 7.344851 4.039222 8.860516 2.146571 7.005387 47 H 10.746986 5.073338 13.203913 3.408825 10.792082 48 H 9.407989 5.900109 11.153516 3.409494 8.755021 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789365 1.385937 2.426885 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452976 2.453516 1.428987 32 H 6.809177 6.140478 8.076872 7.519652 8.393292 33 H 5.726202 4.944931 6.825788 6.182774 7.027833 34 H 7.074109 6.498693 8.292011 7.805480 8.620770 35 H 6.231077 4.686042 7.171649 5.872465 7.023151 36 H 7.688590 6.364408 8.747751 7.604538 8.716493 37 H 6.514658 5.552994 7.612928 6.804347 7.744615 38 H 6.945545 5.268706 7.798545 6.343884 7.541427 39 H 8.815691 7.029201 9.702187 8.105245 9.391195 40 H 11.151697 10.242938 12.388787 11.574218 12.588339 41 H 11.226537 9.499983 12.161283 10.580449 11.872489 42 H 9.177995 8.508097 10.291287 9.696721 10.532796 43 H 2.922755 4.322018 4.258672 5.322868 5.301755 44 H 9.617047 8.136502 10.323279 8.953894 10.023272 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147264 3.873762 1.084778 3.409357 2.158913 48 H 3.874249 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793716 0.000000 33 H 8.344710 3.257868 0.000000 34 H 9.981518 2.609181 1.779648 0.000000 35 H 8.265182 3.059497 4.253870 4.743352 0.000000 36 H 9.995860 2.499028 4.713874 4.530879 1.776340 37 H 9.054207 2.476452 4.852329 4.878291 1.774386 38 H 8.707966 4.034410 2.593439 3.459705 3.483190 39 H 10.540146 4.309253 4.529282 4.583342 3.537616 40 H 13.946066 4.494154 6.149474 4.651485 6.451217 41 H 13.017682 5.796704 6.603379 6.120604 5.557140 42 H 11.802641 4.912386 3.586333 2.548794 6.839658 43 H 6.636518 5.146416 4.666359 5.387867 5.922128 44 H 10.998560 6.969313 4.764620 5.189278 7.117454 45 H 4.581839 6.841818 5.922752 7.089310 6.698100 46 H 4.598653 5.572184 4.464989 5.996929 3.825671 47 H 2.674797 8.955083 7.710612 9.129098 8.192135 48 H 2.675887 8.048530 6.678232 8.332525 6.087698 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984351 4.817126 0.000000 39 H 3.153648 4.698817 2.421694 0.000000 40 H 4.950471 6.147350 6.059175 4.950864 0.000000 41 H 4.513217 6.281179 4.778147 2.500401 4.299669 42 H 6.418901 7.185357 4.509748 5.359453 4.681581 43 H 6.816077 5.593347 6.664932 8.344936 9.350635 44 H 7.263221 8.337615 3.667691 4.675061 7.143750 45 H 8.000796 6.729412 7.468116 9.319565 11.188595 46 H 5.531566 4.937940 4.364642 6.012978 9.487858 47 H 9.734421 8.528118 8.826517 10.759001 13.290944 48 H 7.849143 7.215682 6.434386 8.081253 11.917069 41 42 43 44 45 41 H 0.000000 42 H 6.242046 0.000000 43 H 10.483426 7.606892 0.000000 44 H 5.818828 4.166166 9.291857 0.000000 45 H 11.664051 9.217114 2.261063 10.089298 0.000000 46 H 8.481962 7.961094 4.792163 7.392689 4.297024 47 H 13.211954 11.101082 4.708323 11.248251 2.453836 48 H 10.525167 10.105511 6.344589 8.925238 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481269 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740315 0.0625458 0.0595601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5807631376 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000001 -0.000001 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 2270 2149. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2063. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 3210 2905. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000045 -0.000001583 -0.000001857 2 9 0.000000278 -0.000001676 -0.000000268 3 9 -0.000000585 0.000001053 0.000000121 4 8 -0.000000058 0.000001066 0.000000266 5 7 -0.000000634 -0.000000139 0.000002562 6 7 -0.000000183 -0.000000357 -0.000000571 7 7 0.000000196 0.000000207 0.000002338 8 7 -0.000000046 -0.000001365 0.000003913 9 7 -0.000000732 0.000001640 -0.000000308 10 6 0.000000084 -0.000000316 0.000000713 11 6 0.000000115 -0.000000163 -0.000001346 12 6 0.000000272 -0.000001193 0.000000558 13 6 -0.000000306 0.000000359 -0.000000338 14 6 -0.000000217 0.000000697 -0.000002326 15 6 0.000000457 -0.000001145 -0.000001371 16 6 0.000000359 -0.000000694 0.000000167 17 6 -0.000000171 0.000001635 0.000000570 18 6 0.000000042 -0.000000220 -0.000001132 19 6 -0.000000468 -0.000000309 -0.000000453 20 6 -0.000000671 0.000001675 0.000000473 21 6 0.000000492 -0.000001249 0.000003189 22 6 0.000000790 -0.000002899 -0.000001537 23 6 0.000000600 0.000000930 0.000000473 24 6 0.000000205 -0.000000366 -0.000001107 25 6 -0.000000032 0.000000216 0.000004652 26 6 0.000000501 -0.000000863 -0.000001584 27 6 -0.000000192 0.000000888 -0.000000880 28 6 -0.000000408 -0.000000540 -0.000001202 29 6 -0.000000030 0.000001287 -0.000000171 30 6 -0.000000088 0.000000800 -0.000000921 31 6 0.000000226 0.000001501 -0.000000807 32 1 0.000000410 -0.000001173 -0.000001447 33 1 0.000000126 -0.000000966 0.000001152 34 1 0.000000196 -0.000001877 0.000000860 35 1 -0.000000272 0.000001563 -0.000001775 36 1 -0.000000168 0.000001149 -0.000002138 37 1 0.000000017 0.000000485 -0.000003154 38 1 -0.000000179 0.000001467 0.000001272 39 1 -0.000000359 0.000002236 0.000000665 40 1 0.000000353 -0.000001103 -0.000000148 41 1 -0.000000503 0.000002717 0.000000671 42 1 0.000000163 -0.000002073 0.000002869 43 1 0.000000749 -0.000002962 -0.000001749 44 1 -0.000000374 0.000000906 0.000004739 45 1 0.000000387 -0.000002054 -0.000001460 46 1 -0.000000192 0.000001403 -0.000000573 47 1 0.000000274 -0.000000999 -0.000001264 48 1 -0.000000469 0.000002404 -0.000000337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004739 RMS 0.000001307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000507 RMS 0.000000139 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= -4.82D-11 DEPred=-4.19D-11 R= 1.15D+00 Trust test= 1.15D+00 RLast= 1.42D-04 DXMaxT set to 3.30D-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 --- 0.00074 0.00273 0.00308 0.00356 0.00519 Eigenvalues --- 0.00693 0.00979 0.01322 0.01430 0.01493 Eigenvalues --- 0.01793 0.01843 0.01960 0.02048 0.02062 Eigenvalues --- 0.02125 0.02132 0.02153 0.02163 0.02171 Eigenvalues --- 0.02172 0.02188 0.02202 0.02205 0.02230 Eigenvalues --- 0.02239 0.02260 0.02268 0.02281 0.02407 Eigenvalues --- 0.02475 0.02507 0.02634 0.02899 0.03892 Eigenvalues --- 0.04866 0.04938 0.05440 0.05600 0.05678 Eigenvalues --- 0.05733 0.05834 0.06097 0.06571 0.06869 Eigenvalues --- 0.07210 0.08224 0.08500 0.09393 0.12555 Eigenvalues --- 0.14626 0.15292 0.15933 0.15963 0.16000 Eigenvalues --- 0.16000 0.16002 0.16004 0.16005 0.16012 Eigenvalues --- 0.16019 0.16121 0.16138 0.16893 0.17443 Eigenvalues --- 0.17971 0.18962 0.20064 0.21694 0.22002 Eigenvalues --- 0.22604 0.22745 0.23382 0.23865 0.24084 Eigenvalues --- 0.24149 0.24607 0.24769 0.24898 0.25004 Eigenvalues --- 0.25089 0.25717 0.25807 0.26036 0.26668 Eigenvalues --- 0.27273 0.28082 0.28873 0.29485 0.30918 Eigenvalues --- 0.32070 0.32788 0.33831 0.34420 0.34460 Eigenvalues --- 0.34494 0.34542 0.34800 0.35002 0.35327 Eigenvalues --- 0.35393 0.35413 0.35471 0.35489 0.35523 Eigenvalues --- 0.35577 0.35618 0.35677 0.35924 0.36110 Eigenvalues --- 0.36540 0.41139 0.41601 0.42293 0.42496 Eigenvalues --- 0.42862 0.43685 0.44885 0.45416 0.46209 Eigenvalues --- 0.46561 0.46666 0.47242 0.47435 0.47542 Eigenvalues --- 0.47816 0.48647 0.49002 0.49979 0.52017 Eigenvalues --- 0.53041 0.54209 0.56062 0.56524 0.60896 Eigenvalues --- 0.64619 0.66832 1.26479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.26755470D-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: 0.22547 0.77453 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 -0.00000 0.00000 1.84668 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 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-0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 -0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 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Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000175 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-3.256027D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720638 2.572117 2 9 0 -3.568661 -1.110768 1.745528 3 9 0 -7.012488 -1.111367 -1.421953 4 8 0 -0.870879 0.268599 -1.268154 5 7 0 -2.116351 2.042200 0.709429 6 7 0 1.546295 -1.023608 0.239134 7 7 0 -1.807953 2.735998 -0.408283 8 7 0 -3.470181 3.763726 0.716422 9 7 0 8.641652 0.969601 -1.663897 10 6 0 -1.557698 -0.217226 -0.142863 11 6 0 -0.888944 -1.569589 0.262741 12 6 0 -1.426290 0.804076 1.011927 13 6 0 -3.036611 -0.461813 -0.473749 14 6 0 -0.805632 -2.526588 -0.929576 15 6 0 0.475061 -1.390110 0.874461 16 6 0 -3.968621 -0.892767 0.471581 17 6 0 -3.517904 -0.264008 -1.770257 18 6 0 2.648255 -0.974231 1.063731 19 6 0 -5.305127 -1.117955 0.185352 20 6 0 -4.850780 -0.476845 -2.109080 21 6 0 -3.108883 2.666789 1.363117 22 6 0 2.400799 -1.320578 2.369774 23 6 0 -5.723951 -0.900673 -1.119179 24 6 0 3.942801 -0.566296 0.498538 25 6 0 -2.650042 3.756345 -0.360020 26 6 0 5.123700 -0.597746 1.256078 27 6 0 4.007679 -0.131703 -0.833802 28 6 0 6.332099 -0.203684 0.705802 29 6 0 5.211354 0.264067 -1.395365 30 6 0 6.383496 0.231364 -0.627055 31 6 0 7.628210 0.638229 -1.199027 32 1 0 -1.532975 -2.012618 1.028651 33 1 0 -0.366492 1.026395 1.160706 34 1 0 -1.844463 0.412613 1.939180 35 1 0 -0.148439 -2.116468 -1.697664 36 1 0 -1.795893 -2.689957 -1.362420 37 1 0 -0.407217 -3.492188 -0.607308 38 1 0 -1.058939 1.225519 -1.330636 39 1 0 -2.811914 0.059074 -2.526919 40 1 0 -5.991246 -1.450663 0.954977 41 1 0 -5.211356 -0.319964 -3.119388 42 1 0 -3.524088 2.297241 2.290454 43 1 0 3.083842 -1.358079 3.206298 44 1 0 -2.663294 4.517476 -1.128102 45 1 0 5.106117 -0.939088 2.285849 46 1 0 3.095959 -0.108404 -1.420044 47 1 0 7.239289 -0.232907 1.299853 48 1 0 5.250604 0.600033 -2.426180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617849 4.273518 6.296612 0.000000 5 N 5.082451 3.622694 6.201607 2.933888 0.000000 6 N 2.562503 5.332879 8.718926 3.128010 4.799514 7 N 5.939337 4.747273 6.551101 2.775887 1.351201 8 N 7.163262 4.982916 6.394304 4.786526 2.190105 9 N 9.353916 12.846939 15.793703 9.546531 11.068774 10 C 3.866031 2.899726 5.673649 1.405001 2.478609 11 C 2.834541 3.096781 6.367570 2.392258 3.840713 12 C 3.678937 2.965561 6.387354 2.407070 1.449358 13 C 5.018258 2.372638 4.138672 2.419706 2.918367 14 C 3.914618 4.098177 6.385166 2.816373 5.027737 15 C 1.750889 4.145898 7.836746 3.025503 4.303882 16 C 5.228887 1.352935 3.591432 3.737841 3.478722 17 C 6.258859 3.616673 3.612679 2.746364 3.664941 18 C 2.538598 6.255680 9.976341 4.400752 5.650296 19 C 6.534258 2.334420 2.344899 4.868036 4.519904 20 C 7.402942 4.111410 2.355364 4.135512 4.665478 21 C 5.965265 3.824601 6.104851 4.205184 1.342587 22 C 1.712817 6.005676 10.150415 5.144306 5.871087 23 C 7.495346 3.591095 1.340295 4.994167 5.001909 24 C 3.980067 7.633708 11.135697 5.195168 6.600155 25 C 7.080917 5.382006 6.622179 4.019267 2.089699 26 C 4.705557 8.721232 12.438758 6.561805 7.725702 27 C 4.975187 8.063029 11.079248 4.914187 6.679158 28 C 6.080284 9.996444 13.543605 7.483479 8.741871 29 C 6.293188 9.425712 12.301009 6.083565 7.828612 30 C 6.768106 10.318716 13.486555 7.282743 8.792765 31 C 8.193123 11.708941 14.746552 8.507404 10.028449 32 H 2.769295 2.339073 6.069825 3.304185 4.108987 33 H 3.283242 3.894017 7.443750 2.593843 2.073045 34 H 3.416233 2.308907 6.350450 3.354936 2.059554 35 H 4.380726 4.956301 6.942723 2.528822 5.192426 36 H 4.784350 3.910995 5.450537 3.101224 5.175767 37 H 3.818501 4.604532 7.068348 3.846455 5.940065 38 H 5.212988 4.606487 6.396414 0.977224 2.438638 39 H 6.468258 4.493885 4.498411 2.322931 3.858828 40 H 6.935514 2.570879 2.609186 5.840919 5.222566 41 H 8.358553 5.195308 2.598399 4.755335 5.460652 42 H 5.871185 3.451587 6.129396 4.880430 2.132231 43 H 2.447697 6.815483 11.109341 6.189235 6.696137 44 H 8.015019 6.383930 7.119389 4.613602 3.130920 45 H 4.437185 8.693284 12.674307 7.057898 7.971023 46 H 4.904181 7.445988 10.158082 3.987606 6.027265 47 H 6.780324 10.852698 14.535923 8.521796 9.646383 48 H 7.116507 9.905020 12.422592 6.238864 8.135350 6 7 8 9 10 6 N 0.000000 7 N 5.079840 0.000000 8 N 6.950641 2.254814 0.000000 9 N 7.611734 10.671972 12.655811 0.000000 10 C 3.229697 2.975670 4.499327 10.380214 0.000000 11 C 2.495805 4.453418 5.942463 10.049462 1.562252 12 C 3.574059 2.427959 3.608926 10.418775 1.547212 13 C 4.671921 3.426351 4.411312 11.825702 1.535087 14 C 3.025953 5.382491 7.026890 10.100185 2.552973 15 C 1.298271 4.886958 6.492452 8.871567 2.557872 16 C 5.521363 4.313999 4.689491 12.924692 2.578071 17 C 5.500978 3.712000 4.733762 12.222434 2.548138 18 C 1.377212 5.982509 7.746232 6.865803 4.440604 19 C 6.852283 5.237899 5.242126 14.222878 3.868109 20 C 6.836347 4.740661 5.279391 13.577044 3.844191 21 C 6.045913 2.198878 1.323639 12.252279 3.604400 22 C 2.314735 6.472017 7.940537 7.775839 4.816682 23 C 7.397067 5.391270 5.495957 14.497075 4.333354 24 C 2.453501 6.693180 8.587716 5.395767 5.548760 25 C 6.388755 1.323839 1.353296 11.703350 4.126699 26 C 3.743442 7.869674 9.652381 4.833095 6.836879 27 C 2.829328 6.498182 8.572979 4.834835 5.608755 28 C 4.877907 8.726017 10.574741 3.510855 7.935321 29 C 4.214541 7.507027 9.595640 3.512383 6.900758 30 C 5.071859 8.568600 10.553552 2.592162 7.968578 31 C 6.466815 9.698819 11.688112 1.163175 9.285913 32 H 3.329171 4.968878 6.100525 10.939218 2.143942 33 H 2.951366 2.731718 4.162122 9.440776 2.159828 34 H 4.055876 3.303034 3.920211 11.101846 2.194045 35 H 2.796006 5.287998 7.172062 9.316151 2.830289 36 H 4.063485 5.509222 6.983900 11.064610 2.767391 37 H 3.259840 6.386859 7.986382 10.144258 3.502097 38 H 3.782855 1.921798 4.055495 9.709687 1.934187 39 H 5.274205 3.558439 4.967598 11.522068 2.707974 40 H 7.583491 6.073430 5.796769 15.061138 4.731064 41 H 7.578960 5.317156 5.866998 13.988826 4.713754 42 H 6.398808 3.228127 2.151990 12.860978 4.013760 43 H 3.358569 7.331871 8.682603 7.747654 5.836293 44 H 7.091797 2.103190 2.149762 11.860704 4.960891 45 H 4.107130 8.280638 9.906182 5.634146 7.129246 46 H 2.447842 5.758701 7.916569 5.654757 4.826961 47 H 5.844700 9.673920 11.445795 3.492343 8.914519 48 H 4.843761 7.645750 9.794743 3.495263 7.227339 11 12 13 14 15 11 C 0.000000 12 C 2.546430 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073816 0.000000 15 C 1.505631 2.906627 3.874435 2.487228 0.000000 16 C 3.160081 3.103981 1.395712 3.825848 4.489540 17 C 3.570581 3.640906 1.397033 3.630761 4.920000 18 C 3.675298 4.446006 5.911355 4.279301 2.220710 19 C 4.439891 4.407131 2.451755 4.844870 5.827479 20 C 4.745078 4.807138 2.442487 4.685712 6.172532 21 C 4.907734 2.534592 3.628698 6.126383 5.435243 22 C 3.914589 4.583068 6.195848 4.756193 2.439111 23 C 5.072912 5.090940 2.798388 5.183571 6.530076 24 C 4.940441 5.564946 7.047585 5.331967 3.584022 25 C 5.644012 3.477888 4.237361 6.572784 6.146236 26 C 6.171150 6.702767 8.342749 6.607155 4.731102 27 C 5.219851 5.814673 7.061207 5.377044 4.120818 28 C 7.362437 7.829553 9.446201 7.682288 5.978374 29 C 6.582192 7.081312 8.330979 6.648972 5.506440 30 C 7.544770 8.000439 9.446821 7.705931 6.308196 31 C 8.919257 9.322006 10.745908 9.012123 7.718877 32 H 1.094381 2.818763 2.631184 2.151244 2.107961 33 H 2.796145 1.093038 3.466373 4.145577 2.574809 34 H 2.766331 1.089913 2.829852 4.236488 3.124680 35 H 2.165782 4.183821 3.546462 1.090898 2.744480 36 H 2.172309 4.240566 2.700694 1.093005 3.442451 37 H 2.164585 4.703010 4.014315 1.093149 2.718967 38 H 3.221859 2.408352 2.737249 3.781972 3.749283 39 H 3.759329 3.872779 2.130098 3.641747 4.947093 40 H 5.150419 5.091750 3.427674 5.621366 6.467092 41 H 5.628818 5.714713 3.427687 5.392112 7.030745 42 H 5.099801 2.874879 3.935839 6.405304 5.620924 43 H 4.948970 5.461819 7.197638 5.796454 3.499176 44 H 6.491157 4.460857 5.035956 7.287602 6.982772 45 H 6.358558 6.879959 8.610876 6.914325 4.862316 46 H 4.565773 5.215154 6.215206 4.616338 3.711689 47 H 8.302440 8.732153 10.430350 8.657487 6.875672 48 H 7.044971 7.512864 8.580061 6.978078 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643818 6.823299 0.000000 19 C 1.385238 2.783487 8.003030 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768876 4.309861 6.818452 4.531546 4.997279 22 C 6.660005 7.299811 1.373659 8.012119 8.564895 23 C 2.368916 2.386607 8.652418 1.387237 1.386348 24 C 7.918201 7.803905 1.470274 9.269660 9.172500 25 C 4.903515 4.348010 7.244126 5.577249 5.081570 26 C 9.130870 9.162281 2.511288 10.496548 10.527543 27 C 8.118165 7.584778 2.481636 9.420177 8.956437 28 C 10.326400 10.156627 3.780551 11.684682 11.534946 29 C 9.439052 8.753248 3.761650 10.724040 10.114588 30 C 10.470769 9.979480 4.273669 11.794260 11.353719 31 C 11.816149 11.197151 5.702636 13.125239 12.561719 32 H 2.738022 3.851164 4.308383 3.967456 4.817862 33 H 4.139252 4.493004 3.619475 5.471716 5.749789 34 H 2.893080 4.125305 4.782704 4.170701 5.120302 35 H 4.560357 3.845799 4.092860 5.579804 4.996963 36 H 3.363659 3.002812 5.346062 4.145059 3.845479 37 H 4.539227 4.631410 4.297486 5.500437 5.576097 38 H 4.025093 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616187 3.867547 2.149133 40 H 2.153121 3.866843 8.653311 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698927 4.800980 7.092615 4.389432 5.367640 43 H 7.578419 8.339433 2.219836 8.919562 9.591040 44 H 5.790820 4.899521 7.948303 6.361016 5.539914 45 H 9.254436 9.554133 2.745158 10.622527 10.893524 46 H 7.355390 6.624956 2.668189 8.612476 7.985060 47 H 11.257829 11.186766 4.656492 12.624888 12.563842 48 H 9.778527 8.835357 4.629256 11.008862 10.163572 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072195 8.852156 0.000000 24 C 7.805549 2.539338 9.806881 0.000000 25 C 2.089705 7.664067 5.631435 7.930191 0.000000 26 C 8.856866 3.029357 11.108787 1.403345 9.055438 27 C 7.956348 3.776028 9.766135 1.402929 7.724419 28 C 9.889582 4.412639 12.213300 2.425529 9.874040 29 C 9.088930 4.958488 11.000627 2.426025 8.664266 30 C 9.999867 5.220286 12.170208 2.803607 9.700599 31 C 11.223404 6.625640 13.440789 4.232593 10.773535 32 H 4.948960 4.213325 4.838789 5.688321 6.037978 33 H 3.201964 3.824660 6.133012 4.641674 3.870380 34 H 2.648003 4.605606 5.111625 6.043685 4.137127 35 H 6.404074 4.865810 5.735777 4.895363 6.522058 36 H 6.152010 5.780717 4.323233 6.395757 6.579452 37 H 7.008178 4.632910 5.936802 5.357835 7.591616 38 H 3.679108 5.669694 5.131057 5.619064 3.143054 39 H 4.692628 7.283778 3.373841 7.427696 4.288528 40 H 5.042619 8.511462 2.162420 9.983774 6.325013 41 H 5.782209 9.438063 2.144950 9.846251 5.548940 42 H 1.081164 6.942564 5.166396 8.195441 3.149279 43 H 7.612275 1.080614 9.823248 2.949016 8.470737 44 H 3.135245 8.483104 6.222864 8.493009 1.081409 45 H 9.018869 2.733372 11.352800 2.164892 9.444878 46 H 7.344913 4.039225 8.860532 2.146571 7.005459 47 H 10.746949 5.073337 13.203910 3.408825 10.792043 48 H 9.408044 5.900112 11.153530 3.409494 8.755086 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809179 6.140474 8.076873 7.519649 8.393291 33 H 5.726180 4.944960 6.825771 6.182799 7.027837 34 H 7.074090 6.498713 8.291997 7.805498 8.620772 35 H 6.231096 4.686029 7.171665 5.872454 7.023154 36 H 7.688605 6.364397 8.747763 7.604528 8.716495 37 H 6.514679 5.552969 7.612944 6.804324 7.744612 38 H 6.945531 5.268730 7.798535 6.343906 7.541433 39 H 8.815694 7.029218 9.702191 8.105262 9.391206 40 H 11.151689 10.242944 12.388781 11.574224 12.588339 41 H 11.226542 9.499998 12.161289 10.580464 11.872501 42 H 9.177970 8.508129 10.291267 9.696753 10.532803 43 H 2.922754 4.322023 4.258672 5.322872 5.301758 44 H 9.617021 8.136545 10.323258 8.953938 10.023284 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793715 0.000000 33 H 8.344715 3.257870 0.000000 34 H 9.981522 2.609182 1.779648 0.000000 35 H 8.265184 3.059496 4.253870 4.743351 0.000000 36 H 9.995861 2.499027 4.713876 4.530879 1.776339 37 H 9.054202 2.476453 4.852331 4.878293 1.774386 38 H 8.707972 4.034412 2.593438 3.459705 3.483187 39 H 10.540157 4.309255 4.529281 4.583339 3.537619 40 H 13.946067 4.494152 6.149471 4.651480 6.451216 41 H 13.017695 5.796705 6.603377 6.120600 5.557144 42 H 11.802650 4.912388 3.586335 2.548795 6.839657 43 H 6.636521 5.146413 4.666365 5.387869 5.922131 44 H 10.998575 6.969314 4.764619 5.189278 7.117451 45 H 4.581839 6.841824 5.922711 7.089275 6.698131 46 H 4.598653 5.572178 4.465042 5.996966 3.825639 47 H 2.674797 8.955085 7.710584 9.129073 8.192157 48 H 2.675887 8.048525 6.678271 8.332555 6.087675 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984352 4.817125 0.000000 39 H 3.153654 4.698822 2.421696 0.000000 40 H 4.950472 6.147352 6.059178 4.950864 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418901 7.185359 4.509750 5.359447 4.681575 43 H 6.816077 5.593345 6.664937 8.344942 9.350628 44 H 7.263221 8.337614 3.667691 4.675054 7.143750 45 H 8.000822 6.729452 7.468092 9.319564 11.188583 46 H 5.531542 4.937892 4.364690 6.013001 9.487870 47 H 9.734440 8.528144 8.826498 10.759003 13.290934 48 H 7.849124 7.215644 6.434422 8.081274 11.917079 41 42 43 44 45 41 H 0.000000 42 H 6.242036 0.000000 43 H 10.483430 7.606897 0.000000 44 H 5.818819 4.166166 9.291865 0.000000 45 H 11.664053 9.217065 2.261056 10.089246 0.000000 46 H 8.481981 7.961152 4.792169 7.392766 4.297024 47 H 13.211958 11.101046 4.708321 11.248211 2.453835 48 H 10.525186 10.105562 6.344594 8.925310 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481268 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740319 0.0625457 0.0595601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5807058567 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2424 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3157. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 3388 2502. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000359 -0.000002085 -0.000001570 2 9 0.000000230 -0.000001731 -0.000000310 3 9 -0.000000343 0.000001059 0.000000171 4 8 -0.000000151 0.000001035 0.000000365 5 7 0.000000030 -0.000000534 0.000002208 6 7 0.000000067 -0.000000284 -0.000001036 7 7 -0.000000218 0.000000130 0.000002974 8 7 -0.000000321 -0.000000707 0.000004078 9 7 -0.000000314 0.000001777 -0.000000479 10 6 -0.000000025 0.000000040 0.000000481 11 6 0.000000070 -0.000000382 -0.000001322 12 6 0.000000164 -0.000000964 0.000000964 13 6 -0.000000182 0.000000295 -0.000000056 14 6 -0.000000128 0.000000791 -0.000002243 15 6 0.000000201 -0.000000874 -0.000001321 16 6 0.000000221 -0.000000591 -0.000000011 17 6 -0.000000264 0.000001547 0.000000461 18 6 0.000000206 -0.000000694 -0.000001088 19 6 -0.000000124 -0.000000351 -0.000000185 20 6 -0.000000401 0.000001776 0.000000444 21 6 0.000000449 -0.000001519 0.000003049 22 6 0.000000517 -0.000002393 -0.000001622 23 6 0.000000110 0.000000887 0.000000343 24 6 0.000000102 -0.000000373 -0.000001088 25 6 0.000000078 0.000000164 0.000004214 26 6 0.000000395 -0.000000980 -0.000001390 27 6 -0.000000115 0.000000935 -0.000000892 28 6 -0.000000025 -0.000000501 -0.000001244 29 6 -0.000000077 0.000001392 -0.000000366 30 6 0.000000044 0.000000832 -0.000000904 31 6 -0.000000525 0.000001244 -0.000000474 32 1 0.000000345 -0.000001071 -0.000001531 33 1 0.000000122 -0.000001064 0.000001138 34 1 0.000000313 -0.000001853 0.000000777 35 1 -0.000000216 0.000001546 -0.000001854 36 1 -0.000000122 0.000001192 -0.000002087 37 1 0.000000006 0.000000530 -0.000003109 38 1 -0.000000248 0.000001249 0.000001362 39 1 -0.000000392 0.000002236 0.000000628 40 1 0.000000267 -0.000001099 -0.000000196 41 1 -0.000000526 0.000002712 0.000000644 42 1 0.000000241 -0.000002155 0.000002815 43 1 0.000000627 -0.000002912 -0.000001751 44 1 -0.000000380 0.000000971 0.000004727 45 1 0.000000403 -0.000002023 -0.000001596 46 1 -0.000000190 0.000001428 -0.000000541 47 1 0.000000201 -0.000001035 -0.000001311 48 1 -0.000000483 0.000002413 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004727 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000345 RMS 0.000000062 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= -2.27D-11 DEPred=-3.26D-11 R= 6.98D-01 Trust test= 6.98D-01 RLast= 1.01D-04 DXMaxT set to 3.30D-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 --- 0.00080 0.00280 0.00316 0.00372 0.00516 Eigenvalues --- 0.00690 0.00972 0.01313 0.01444 0.01492 Eigenvalues --- 0.01792 0.01862 0.01946 0.02047 0.02062 Eigenvalues --- 0.02125 0.02132 0.02156 0.02159 0.02172 Eigenvalues --- 0.02173 0.02189 0.02202 0.02205 0.02229 Eigenvalues --- 0.02236 0.02260 0.02265 0.02275 0.02327 Eigenvalues --- 0.02467 0.02507 0.02635 0.02899 0.03886 Eigenvalues --- 0.04851 0.04916 0.05444 0.05597 0.05677 Eigenvalues --- 0.05730 0.05845 0.06064 0.06597 0.06920 Eigenvalues --- 0.07223 0.08151 0.08490 0.09394 0.12532 Eigenvalues --- 0.14614 0.15304 0.15809 0.15959 0.15996 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16009 Eigenvalues --- 0.16018 0.16113 0.16164 0.16787 0.17369 Eigenvalues --- 0.17881 0.18982 0.20185 0.21497 0.21995 Eigenvalues --- 0.22565 0.22726 0.23348 0.23719 0.24055 Eigenvalues --- 0.24115 0.24607 0.24774 0.24875 0.25001 Eigenvalues --- 0.25075 0.25716 0.25818 0.26042 0.26725 Eigenvalues --- 0.27176 0.28090 0.28720 0.29508 0.30655 Eigenvalues --- 0.32076 0.32821 0.34131 0.34427 0.34463 Eigenvalues --- 0.34495 0.34563 0.34818 0.34964 0.35338 Eigenvalues --- 0.35390 0.35414 0.35432 0.35482 0.35517 Eigenvalues --- 0.35556 0.35618 0.35678 0.35906 0.36039 Eigenvalues --- 0.36683 0.41234 0.41662 0.42305 0.42457 Eigenvalues --- 0.42832 0.43725 0.44888 0.45414 0.46178 Eigenvalues --- 0.46486 0.46660 0.47245 0.47430 0.47541 Eigenvalues --- 0.47771 0.48677 0.48979 0.50162 0.51888 Eigenvalues --- 0.53047 0.54090 0.55957 0.56513 0.60870 Eigenvalues --- 0.64433 0.67340 1.26145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-5.76789873D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58919 0.41081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 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-0.00000 -0.00000 -3.13993 D97 3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D98 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D101 -3.13678 -0.00000 0.00000 -0.00000 0.00000 -3.13678 D102 0.01185 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 -0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13762 0.00000 -0.00000 0.00000 -0.00000 3.13762 D106 -0.00199 0.00000 -0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 -0.00000 -0.00000 0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 -0.00000 -0.00000 -0.00000 3.13249 D112 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000089 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.161194D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720609 2.572125 2 9 0 -3.568664 -1.110768 1.745527 3 9 0 -7.012484 -1.111379 -1.421961 4 8 0 -0.870879 0.268604 -1.268151 5 7 0 -2.116360 2.042203 0.709430 6 7 0 1.546297 -1.023602 0.239137 7 7 0 -1.807964 2.736002 -0.408281 8 7 0 -3.470197 3.763724 0.716420 9 7 0 8.641660 0.969578 -1.663904 10 6 0 -1.557699 -0.217223 -0.142861 11 6 0 -0.888942 -1.569583 0.262744 12 6 0 -1.426296 0.804081 1.011929 13 6 0 -3.036611 -0.461813 -0.473749 14 6 0 -0.805626 -2.526582 -0.929572 15 6 0 0.475062 -1.390099 0.874465 16 6 0 -3.968622 -0.892770 0.471579 17 6 0 -3.517901 -0.264011 -1.770258 18 6 0 2.648257 -0.974222 1.063734 19 6 0 -5.305127 -1.117962 0.185348 20 6 0 -4.850777 -0.476852 -2.109084 21 6 0 -3.108896 2.666789 1.363116 22 6 0 2.400801 -1.320565 2.369778 23 6 0 -5.723948 -0.900682 -1.119184 24 6 0 3.942804 -0.566294 0.498538 25 6 0 -2.650055 3.756346 -0.360020 26 6 0 5.123708 -0.597768 1.256070 27 6 0 4.007680 -0.131685 -0.833796 28 6 0 6.332108 -0.203712 0.705793 29 6 0 5.211356 0.264080 -1.395361 30 6 0 6.383502 0.231353 -0.627058 31 6 0 7.628217 0.638212 -1.199032 32 1 0 -1.532971 -2.012614 1.028655 33 1 0 -0.366499 1.026403 1.160710 34 1 0 -1.844469 0.412617 1.939181 35 1 0 -0.148436 -2.116461 -1.697660 36 1 0 -1.795887 -2.689957 -1.362415 37 1 0 -0.407208 -3.492181 -0.607303 38 1 0 -1.058943 1.225523 -1.330635 39 1 0 -2.811912 0.059072 -2.526919 40 1 0 -5.991246 -1.450670 0.954972 41 1 0 -5.211351 -0.319973 -3.119392 42 1 0 -3.524102 2.297239 2.290452 43 1 0 3.083845 -1.358063 3.206302 44 1 0 -2.663309 4.517477 -1.128102 45 1 0 5.106126 -0.939125 2.285837 46 1 0 3.095956 -0.108367 -1.420033 47 1 0 7.239301 -0.232954 1.299839 48 1 0 5.250604 0.600060 -2.426172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617842 4.273519 6.296611 0.000000 5 N 5.082440 3.622693 6.201607 2.933889 0.000000 6 N 2.562503 5.332883 8.718927 3.128011 4.799520 7 N 5.939326 4.747272 6.551100 2.775889 1.351201 8 N 7.163250 4.982913 6.394302 4.786527 2.190105 9 N 9.353916 12.846947 15.793705 9.546538 11.068795 10 C 3.866026 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367570 2.392258 3.840713 12 C 3.678927 2.965561 6.387355 2.407070 1.449359 13 C 5.018255 2.372638 4.138672 2.419706 2.918367 14 C 3.914624 4.098178 6.385164 2.816373 5.027738 15 C 1.750890 4.145901 7.836747 3.025501 4.303882 16 C 5.228886 1.352935 3.591432 3.737841 3.478722 17 C 6.258856 3.616673 3.612679 2.746364 3.664941 18 C 2.538598 6.255685 9.976342 4.400752 5.650303 19 C 6.534258 2.334420 2.344899 4.868036 4.519904 20 C 7.402940 4.111410 2.355364 4.135512 4.665478 21 C 5.965253 3.824599 6.104851 4.205185 1.342587 22 C 1.712817 6.005682 10.150417 5.144305 5.871091 23 C 7.495345 3.591094 1.340295 4.994166 5.001909 24 C 3.980067 7.633714 11.135698 5.195171 6.600167 25 C 7.080905 5.382004 6.622179 4.019268 2.089699 26 C 4.705557 8.721242 12.438762 6.561811 7.725726 27 C 4.975187 8.063033 11.079249 4.914187 6.679162 28 C 6.080284 9.996453 13.543608 7.483486 8.741897 29 C 6.293188 9.425716 12.301010 6.083567 7.828620 30 C 6.768106 10.318723 13.486557 7.282749 8.792783 31 C 8.193122 11.708949 14.746555 8.507410 10.028469 32 H 2.769296 2.339076 6.069827 3.304185 4.108988 33 H 3.283230 3.894017 7.443750 2.593844 2.073045 34 H 3.416224 2.308907 6.350450 3.354936 2.059554 35 H 4.380732 4.956301 6.942719 2.528821 5.192426 36 H 4.784354 3.910995 5.450535 3.101226 5.175768 37 H 3.818511 4.604535 7.068349 3.846454 5.940066 38 H 5.212980 4.606488 6.396413 0.977224 2.438639 39 H 6.468254 4.493885 4.498411 2.322931 3.858828 40 H 6.935514 2.570878 2.609187 5.840919 5.222565 41 H 8.358551 5.195308 2.598399 4.755335 5.460652 42 H 5.871174 3.451584 6.129396 4.880431 2.132232 43 H 2.447697 6.815489 11.109344 6.189234 6.696141 44 H 8.015007 6.383929 7.119388 4.613604 3.130920 45 H 4.437184 8.693295 12.674310 7.057906 7.971053 46 H 4.904181 7.445988 10.158081 3.987601 6.027255 47 H 6.780324 10.852709 14.535928 8.521805 9.646415 48 H 7.116507 9.905023 12.422592 6.238865 8.135351 6 7 8 9 10 6 N 0.000000 7 N 5.079846 0.000000 8 N 6.950648 2.254814 0.000000 9 N 7.611734 10.671995 12.655840 0.000000 10 C 3.229700 2.975671 4.499327 10.380221 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574065 2.427959 3.608926 10.418791 1.547212 13 C 4.671923 3.426351 4.411311 11.825708 1.535087 14 C 3.025950 5.382492 7.026890 10.100178 2.552973 15 C 1.298271 4.886958 6.492453 8.871567 2.557872 16 C 5.521365 4.313998 4.689488 12.924698 2.578071 17 C 5.500978 3.712000 4.733761 12.222438 2.548138 18 C 1.377212 5.982515 7.746240 6.865802 4.440606 19 C 6.852285 5.237898 5.242123 14.222883 3.868109 20 C 6.836346 4.740661 5.279390 13.577047 3.844191 21 C 6.045919 2.198878 1.323639 12.252303 3.604400 22 C 2.314734 6.472020 7.940542 7.775838 4.816683 23 C 7.397068 5.391269 5.495955 14.497079 4.333354 24 C 2.453501 6.693192 8.587731 5.395767 5.548764 25 C 6.388761 1.323839 1.353296 11.703376 4.126700 26 C 3.743441 7.869699 9.652411 4.833095 6.836886 27 C 2.829330 6.498185 8.572982 4.834835 5.608757 28 C 4.877907 8.726044 10.574774 3.510855 7.935329 29 C 4.214542 7.507035 9.595650 3.512382 6.900762 30 C 5.071859 8.568619 10.553576 2.592162 7.968584 31 C 6.466815 9.698841 11.688138 1.163175 9.285920 32 H 3.329171 4.968879 6.100525 10.939217 2.143943 33 H 2.951374 2.731718 4.162122 9.440794 2.159828 34 H 4.055881 3.303033 3.920210 11.101861 2.194045 35 H 2.796005 5.287998 7.172061 9.316145 2.830288 36 H 4.063484 5.509224 6.983900 11.064605 2.767393 37 H 3.259835 6.386860 7.986382 10.144245 3.502097 38 H 3.782859 1.921800 4.055496 9.709699 1.934187 39 H 5.274205 3.558439 4.967599 11.522071 2.707974 40 H 7.583493 6.073428 5.796766 15.061143 4.731064 41 H 7.578959 5.317156 5.866997 13.988827 4.713754 42 H 6.398814 3.228127 2.151990 12.861002 4.013760 43 H 3.358569 7.331874 8.682608 7.747653 5.836295 44 H 7.091804 2.103190 2.149762 11.860733 4.960892 45 H 4.107128 8.280669 9.906219 5.634146 7.129255 46 H 2.447845 5.758690 7.916558 5.654756 4.826958 47 H 5.844699 9.673953 11.445836 3.492343 8.914529 48 H 4.843762 7.645751 9.794745 3.495262 7.227340 11 12 13 14 15 11 C 0.000000 12 C 2.546430 0.000000 13 C 2.526274 2.530384 0.000000 14 C 1.531146 3.904865 3.073815 0.000000 15 C 1.505631 2.906628 3.874435 2.487229 0.000000 16 C 3.160081 3.103981 1.395712 3.825847 4.489541 17 C 3.570581 3.640906 1.397033 3.630760 4.920000 18 C 3.675298 4.446012 5.911357 4.279299 2.220710 19 C 4.439892 4.407132 2.451755 4.844870 5.827480 20 C 4.745078 4.807138 2.442487 4.685711 6.172532 21 C 4.907735 2.534592 3.628698 6.126383 5.435244 22 C 3.914589 4.583071 6.195849 4.756192 2.439111 23 C 5.072912 5.090940 2.798388 5.183570 6.530077 24 C 4.940441 5.564956 7.047588 5.331962 3.584022 25 C 5.644013 3.477888 4.237361 6.572785 6.146236 26 C 6.171149 6.702785 8.342755 6.607145 4.731101 27 C 5.219852 5.814676 7.061208 5.377046 4.120819 28 C 7.362436 7.829572 9.446207 7.682278 5.978374 29 C 6.582193 7.081318 8.330981 6.648972 5.506441 30 C 7.544770 8.000452 9.446825 7.705925 6.308196 31 C 8.919257 9.322020 10.745913 9.012117 7.718877 32 H 1.094381 2.818763 2.631185 2.151244 2.107961 33 H 2.796147 1.093038 3.466373 4.145578 2.574810 34 H 2.766332 1.089913 2.829853 4.236488 3.124681 35 H 2.165782 4.183821 3.546459 1.090898 2.744482 36 H 2.172310 4.240566 2.700694 1.093005 3.442451 37 H 2.164586 4.703011 4.014315 1.093149 2.718967 38 H 3.221859 2.408354 2.737248 3.781972 3.749282 39 H 3.759329 3.872779 2.130099 3.641745 4.947091 40 H 5.150420 5.091749 3.427674 5.621365 6.467093 41 H 5.628818 5.714714 3.427687 5.392110 7.030744 42 H 5.099802 2.874879 3.935839 6.405304 5.620925 43 H 4.948970 5.461823 7.197640 5.796454 3.499176 44 H 6.491158 4.460857 5.035957 7.287604 6.982772 45 H 6.358555 6.879982 8.610883 6.914311 4.862314 46 H 4.565776 5.215148 6.215204 4.616348 3.711691 47 H 8.302438 8.732176 10.430358 8.657474 6.875671 48 H 7.044973 7.512866 8.580062 6.978082 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643821 6.823300 0.000000 19 C 1.385238 2.783487 8.003033 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768875 4.309862 6.818460 4.531545 4.997279 22 C 6.660008 7.299811 1.373659 8.012122 8.564895 23 C 2.368916 2.386607 8.652419 1.387237 1.386348 24 C 7.918205 7.803906 1.470273 9.269663 9.172501 25 C 4.903514 4.348011 7.244133 5.577249 5.081571 26 C 9.130876 9.162285 2.511288 10.496553 10.527546 27 C 8.118167 7.584777 2.481636 9.420178 8.956437 28 C 10.326407 10.156631 3.780551 11.684689 11.534949 29 C 9.439055 8.753249 3.761650 10.724042 10.114588 30 C 10.470774 9.979483 4.273668 11.794265 11.353721 31 C 11.816155 11.197154 5.702636 13.125244 12.561721 32 H 2.738024 3.851166 4.308382 3.967458 4.817863 33 H 4.139253 4.493004 3.619483 5.471716 5.749789 34 H 2.893081 4.125306 4.782710 4.170702 5.120302 35 H 4.560355 3.845795 4.092859 5.579801 4.996959 36 H 3.363657 3.002812 5.346060 4.145057 3.845478 37 H 4.539228 4.631410 4.297482 5.500438 5.576097 38 H 4.025093 2.908343 4.931045 5.081358 4.228720 39 H 3.351861 1.084131 6.616187 3.867547 2.149133 40 H 2.153121 3.866843 8.653314 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698926 4.800980 7.092623 4.389431 5.367641 43 H 7.578423 8.339434 2.219835 8.919566 9.591042 44 H 5.790819 4.899522 7.948310 6.361015 5.539915 45 H 9.254443 9.554137 2.745157 10.622533 10.893527 46 H 7.355389 6.624953 2.668190 8.612475 7.985057 47 H 11.257837 11.186772 4.656491 12.624896 12.563846 48 H 9.778528 8.835357 4.629256 11.008864 10.163571 21 22 23 24 25 21 C 0.000000 22 C 6.875254 0.000000 23 C 5.072195 8.852158 0.000000 24 C 7.805562 2.539338 9.806883 0.000000 25 C 2.089705 7.664070 5.631435 7.930205 0.000000 26 C 8.856893 3.029357 11.108791 1.403345 9.055465 27 C 7.956351 3.776028 9.766135 1.402929 7.724421 28 C 9.889611 4.412639 12.213304 2.425529 9.874071 29 C 9.088938 4.958487 11.000628 2.426025 8.664274 30 C 9.999888 5.220286 12.170211 2.803607 9.700621 31 C 11.223427 6.625639 13.440792 4.232593 10.773559 32 H 4.948960 4.213325 4.838791 5.688320 6.037979 33 H 3.201964 3.824664 6.133012 4.641687 3.870379 34 H 2.648002 4.605611 5.111625 6.043696 4.137127 35 H 6.404073 4.865811 5.735773 4.895360 6.522058 36 H 6.152011 5.780717 4.323232 6.395754 6.579455 37 H 7.008179 4.632908 5.936802 5.357826 7.591617 38 H 3.679110 5.669695 5.131056 5.619071 3.143056 39 H 4.692629 7.283778 3.373841 7.427696 4.288530 40 H 5.042617 8.511466 2.162420 9.983777 6.325012 41 H 5.782209 9.438063 2.144951 9.846251 5.548941 42 H 1.081164 6.942569 5.166396 8.195454 3.149279 43 H 7.612280 1.080614 9.823250 2.949015 8.470740 44 H 3.135245 8.483107 6.222864 8.493022 1.081409 45 H 9.018903 2.733373 11.352804 2.164892 9.444912 46 H 7.344903 4.039225 8.860530 2.146571 7.005447 47 H 10.746985 5.073337 13.203915 3.408825 10.792081 48 H 9.408045 5.900111 11.153530 3.409494 8.755087 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140475 8.076871 7.519650 8.393290 33 H 5.726203 4.944964 6.825794 6.182807 7.027854 34 H 7.074108 6.498717 8.292015 7.805505 8.620786 35 H 6.231087 4.686032 7.171656 5.872455 7.023150 36 H 7.688596 6.364400 8.747754 7.604530 8.716490 37 H 6.514661 5.552969 7.612925 6.804321 7.744600 38 H 6.945545 5.268731 7.798550 6.343911 7.541444 39 H 8.815696 7.029216 9.702195 8.105262 9.391208 40 H 11.151695 10.242945 12.388787 11.574226 12.588344 41 H 11.226543 9.499996 12.161291 10.580464 11.872502 42 H 9.177996 8.508133 10.291296 9.696761 10.532823 43 H 2.922754 4.322021 4.258671 5.322871 5.301757 44 H 9.617049 8.136548 10.323290 8.953947 10.023307 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344732 3.257871 0.000000 34 H 9.981536 2.609183 1.779648 0.000000 35 H 8.265179 3.059497 4.253872 4.743351 0.000000 36 H 9.995856 2.499027 4.713878 4.530879 1.776339 37 H 9.054189 2.476454 4.852332 4.878294 1.774386 38 H 8.707984 4.034412 2.593439 3.459706 3.483186 39 H 10.540160 4.309256 4.529281 4.583339 3.537615 40 H 13.946072 4.494154 6.149471 4.651480 6.451214 41 H 13.017696 5.796707 6.603378 6.120600 5.557139 42 H 11.802672 4.912388 3.586334 2.548795 6.839657 43 H 6.636520 5.146413 4.666369 5.387874 5.922132 44 H 10.998601 6.969315 4.764619 5.189277 7.117451 45 H 4.581839 6.841820 5.922739 7.089298 6.698118 46 H 4.598653 5.572181 4.465035 5.996962 3.825650 47 H 2.674797 8.955082 7.710611 9.129096 8.192146 48 H 2.675887 8.048527 6.678273 8.332557 6.087680 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984354 4.817125 0.000000 39 H 3.153655 4.698821 2.421694 0.000000 40 H 4.950470 6.147353 6.059177 4.950864 0.000000 41 H 4.513224 6.281185 4.778149 2.500402 4.299670 42 H 6.418901 7.185359 4.509751 5.359447 4.681573 43 H 6.816076 5.593343 6.664938 8.344941 9.350633 44 H 7.263224 8.337616 3.667693 4.675055 7.143748 45 H 8.000808 6.729428 7.468108 9.319568 11.188590 46 H 5.531551 4.937903 4.364681 6.012997 9.487870 47 H 9.734428 8.528121 8.826516 10.759007 13.290942 48 H 7.849129 7.215646 6.434422 8.081273 11.917081 41 42 43 44 45 41 H 0.000000 42 H 6.242037 0.000000 43 H 10.483430 7.606903 0.000000 44 H 5.818821 4.166166 9.291868 0.000000 45 H 11.664055 9.217098 2.261058 10.089282 0.000000 46 H 8.481978 7.961144 4.792167 7.392753 4.297024 47 H 13.211961 11.101082 4.708321 11.248252 2.453835 48 H 10.525185 10.105564 6.344592 8.925310 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481268 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740322 0.0625456 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5804394013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2535 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.09D-15 for 2257 2157. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000514 -0.000003057 -0.000001801 2 9 0.000000291 -0.000001759 -0.000000365 3 9 -0.000000254 0.000001064 0.000000207 4 8 -0.000000152 0.000001104 0.000000368 5 7 0.000000045 -0.000000936 0.000002560 6 7 0.000000025 -0.000000512 -0.000001130 7 7 0.000000124 0.000000389 0.000002825 8 7 0.000000309 -0.000000663 0.000004237 9 7 -0.000000344 0.000001792 -0.000000455 10 6 -0.000000022 0.000000034 0.000000331 11 6 0.000000060 -0.000000224 -0.000001130 12 6 0.000000206 -0.000001055 0.000000980 13 6 -0.000000123 0.000000364 0.000000003 14 6 -0.000000031 0.000000801 -0.000002180 15 6 0.000000258 -0.000000242 -0.000001185 16 6 0.000000064 -0.000000581 0.000000087 17 6 -0.000000328 0.000001507 0.000000377 18 6 0.000000149 -0.000001279 -0.000001458 19 6 0.000000048 -0.000000363 -0.000000071 20 6 -0.000000399 0.000001788 0.000000471 21 6 -0.000000018 -0.000001335 0.000002831 22 6 0.000000345 -0.000001578 -0.000001322 23 6 -0.000000025 0.000000903 0.000000186 24 6 0.000000147 -0.000000406 -0.000001094 25 6 -0.000000679 0.000000193 0.000004071 26 6 0.000000380 -0.000001003 -0.000001282 27 6 -0.000000172 0.000000947 -0.000000904 28 6 0.000000028 -0.000000541 -0.000001032 29 6 -0.000000250 0.000001413 -0.000000502 30 6 -0.000000068 0.000000812 -0.000000874 31 6 -0.000000222 0.000001297 -0.000000617 32 1 0.000000308 -0.000001040 -0.000001563 33 1 0.000000151 -0.000001071 0.000001102 34 1 0.000000305 -0.000001865 0.000000784 35 1 -0.000000218 0.000001550 -0.000001859 36 1 -0.000000132 0.000001217 -0.000002069 37 1 -0.000000018 0.000000566 -0.000003089 38 1 -0.000000260 0.000001206 0.000001447 39 1 -0.000000387 0.000002236 0.000000622 40 1 0.000000229 -0.000001098 -0.000000223 41 1 -0.000000525 0.000002717 0.000000646 42 1 0.000000325 -0.000002202 0.000002748 43 1 0.000000626 -0.000002799 -0.000001653 44 1 -0.000000299 0.000000916 0.000004740 45 1 0.000000400 -0.000001964 -0.000001626 46 1 -0.000000187 0.000001369 -0.000000541 47 1 0.000000234 -0.000000992 -0.000001306 48 1 -0.000000457 0.000002382 -0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004740 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000409 RMS 0.000000074 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 24 DE= -1.86D-11 DEPred=-1.16D-11 R= 1.61D+00 Trust test= 1.61D+00 RLast= 5.19D-05 DXMaxT set to 3.30D-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 --- 0.00072 0.00254 0.00290 0.00351 0.00524 Eigenvalues --- 0.00684 0.00975 0.01327 0.01438 0.01495 Eigenvalues --- 0.01793 0.01901 0.01953 0.02049 0.02062 Eigenvalues --- 0.02125 0.02132 0.02157 0.02161 0.02172 Eigenvalues --- 0.02173 0.02190 0.02202 0.02208 0.02229 Eigenvalues --- 0.02238 0.02260 0.02267 0.02284 0.02436 Eigenvalues --- 0.02495 0.02524 0.02697 0.02899 0.03895 Eigenvalues --- 0.04858 0.04919 0.05447 0.05600 0.05682 Eigenvalues --- 0.05754 0.05833 0.06084 0.06595 0.06935 Eigenvalues --- 0.07257 0.08210 0.08493 0.09387 0.12556 Eigenvalues --- 0.14628 0.15425 0.15760 0.15959 0.15995 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16023 0.16116 0.16183 0.16804 0.17370 Eigenvalues --- 0.17942 0.18950 0.19850 0.21741 0.22013 Eigenvalues --- 0.22620 0.22745 0.23353 0.23853 0.24047 Eigenvalues --- 0.24115 0.24615 0.24733 0.24873 0.24997 Eigenvalues --- 0.25068 0.25741 0.25818 0.26114 0.26869 Eigenvalues --- 0.27174 0.28120 0.28744 0.29526 0.30627 Eigenvalues --- 0.32025 0.32766 0.33958 0.34430 0.34472 Eigenvalues --- 0.34492 0.34560 0.34804 0.34976 0.35333 Eigenvalues --- 0.35390 0.35413 0.35434 0.35483 0.35518 Eigenvalues --- 0.35550 0.35619 0.35697 0.35900 0.36041 Eigenvalues --- 0.36615 0.41269 0.41697 0.42316 0.42486 Eigenvalues --- 0.42817 0.43971 0.44894 0.45397 0.46309 Eigenvalues --- 0.46510 0.46669 0.47245 0.47421 0.47548 Eigenvalues --- 0.47793 0.48681 0.49138 0.50160 0.52048 Eigenvalues --- 0.53069 0.54177 0.55988 0.56569 0.60944 Eigenvalues --- 0.64409 0.66835 1.26165 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-1.32998662D-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: 0.51957 0.48043 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 0.00000 -0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 -0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 -0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 -0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 -0.00000 0.00000 1.98154 A37 2.10889 -0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 -0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 -0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 0.00000 2.13443 A43 2.05508 -0.00000 -0.00000 0.00000 0.00000 2.05508 A44 2.09365 0.00000 -0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 -0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 -0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 -0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 -0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 -0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-1.951869D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720602 2.572126 2 9 0 -3.568668 -1.110773 1.745524 3 9 0 -7.012479 -1.111380 -1.421974 4 8 0 -0.870878 0.268613 -1.268143 5 7 0 -2.116367 2.042201 0.709440 6 7 0 1.546300 -1.023605 0.239135 7 7 0 -1.807971 2.736005 -0.408269 8 7 0 -3.470212 3.763717 0.716432 9 7 0 8.641665 0.969559 -1.663913 10 6 0 -1.557699 -0.217219 -0.142856 11 6 0 -0.888940 -1.569580 0.262745 12 6 0 -1.426300 0.804081 1.011937 13 6 0 -3.036610 -0.461811 -0.473749 14 6 0 -0.805624 -2.526576 -0.929574 15 6 0 0.475064 -1.390096 0.874465 16 6 0 -3.968623 -0.892771 0.471575 17 6 0 -3.517897 -0.264005 -1.770259 18 6 0 2.648259 -0.974219 1.063733 19 6 0 -5.305127 -1.117964 0.185339 20 6 0 -4.850771 -0.476847 -2.109089 21 6 0 -3.108908 2.666781 1.363125 22 6 0 2.400800 -1.320549 2.369780 23 6 0 -5.723945 -0.900681 -1.119193 24 6 0 3.942807 -0.566296 0.498536 25 6 0 -2.650068 3.756345 -0.360007 26 6 0 5.123708 -0.597753 1.256073 27 6 0 4.007686 -0.131707 -0.833805 28 6 0 6.332108 -0.203701 0.705794 29 6 0 5.211363 0.264053 -1.395372 30 6 0 6.383506 0.231343 -0.627064 31 6 0 7.628221 0.638197 -1.199040 32 1 0 -1.532969 -2.012614 1.028655 33 1 0 -0.366504 1.026406 1.160719 34 1 0 -1.844473 0.412614 1.939188 35 1 0 -0.148435 -2.116451 -1.697662 36 1 0 -1.795884 -2.689951 -1.362416 37 1 0 -0.407202 -3.492174 -0.607309 38 1 0 -1.058944 1.225531 -1.330624 39 1 0 -2.811906 0.059081 -2.526917 40 1 0 -5.991247 -1.450676 0.954961 41 1 0 -5.211343 -0.319965 -3.119398 42 1 0 -3.524114 2.297227 2.290459 43 1 0 3.083843 -1.358039 3.206305 44 1 0 -2.663323 4.517478 -1.128088 45 1 0 5.106123 -0.939094 2.285845 46 1 0 3.095965 -0.108401 -1.420046 47 1 0 7.239299 -0.232931 1.299843 48 1 0 5.250613 0.600017 -2.426188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436909 0.000000 3 F 8.748960 4.678982 0.000000 4 O 4.617838 4.273519 6.296611 0.000000 5 N 5.082436 3.622692 6.201606 2.933888 0.000000 6 N 2.562503 5.332889 8.718927 3.128013 4.799530 7 N 5.939322 4.747270 6.551097 2.775888 1.351201 8 N 7.163247 4.982908 6.394295 4.786526 2.190105 9 N 9.353916 12.846956 15.793703 9.546540 11.068813 10 C 3.866023 2.899727 5.673649 1.405001 2.478609 11 C 2.834542 3.096785 6.367570 2.392258 3.840714 12 C 3.678923 2.965561 6.387355 2.407070 1.449359 13 C 5.018255 2.372638 4.138672 2.419706 2.918366 14 C 3.914626 4.098178 6.385162 2.816374 5.027737 15 C 1.750890 4.145906 7.836748 3.025499 4.303884 16 C 5.228889 1.352935 3.591432 3.737841 3.478720 17 C 6.258855 3.616673 3.612679 2.746364 3.664940 18 C 2.538598 6.255691 9.976343 4.400750 5.650308 19 C 6.534262 2.334420 2.344899 4.868035 4.519902 20 C 7.402941 4.111410 2.355364 4.135511 4.665477 21 C 5.965250 3.824595 6.104846 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144298 5.871084 23 C 7.495348 3.591094 1.340295 4.994166 5.001907 24 C 3.980067 7.633721 11.135698 5.195170 6.600177 25 C 7.080901 5.382000 6.622171 4.019267 2.089699 26 C 4.705557 8.721247 12.438761 6.561807 7.725727 27 C 4.975188 8.063042 11.079248 4.914193 6.679185 28 C 6.080283 9.996459 13.543607 7.483483 8.741901 29 C 6.293188 9.425726 12.301009 6.083573 7.828644 30 C 6.768106 10.318731 13.486556 7.282750 8.792798 31 C 8.193123 11.708958 14.746553 8.507412 10.028486 32 H 2.769297 2.339079 6.069830 3.304185 4.108988 33 H 3.283225 3.894019 7.443750 2.593842 2.073045 34 H 3.416220 2.308909 6.350453 3.354936 2.059554 35 H 4.380735 4.956300 6.942713 2.528821 5.192426 36 H 4.784356 3.910992 5.450532 3.101230 5.175768 37 H 3.818516 4.604537 7.068348 3.846454 5.940066 38 H 5.212975 4.606487 6.396411 0.977224 2.438638 39 H 6.468252 4.493885 4.498410 2.322930 3.858828 40 H 6.935520 2.570878 2.609187 5.840919 5.222564 41 H 8.358551 5.195308 2.598399 4.755334 5.460651 42 H 5.871171 3.451580 6.129393 4.880429 2.132231 43 H 2.447697 6.815492 11.109344 6.189225 6.696130 44 H 8.015003 6.383925 7.119379 4.613603 3.130920 45 H 4.437184 8.693298 12.674310 7.057898 7.971044 46 H 4.904182 7.446000 10.158081 3.987612 6.027289 47 H 6.780323 10.852714 14.535926 8.521800 9.646414 48 H 7.116508 9.905034 12.422591 6.238874 8.135383 6 7 8 9 10 6 N 0.000000 7 N 5.079856 0.000000 8 N 6.950659 2.254814 0.000000 9 N 7.611734 10.672014 12.655865 0.000000 10 C 3.229704 2.975670 4.499326 10.380226 0.000000 11 C 2.495805 4.453419 5.942462 10.049461 1.562252 12 C 3.574075 2.427960 3.608926 10.418804 1.547212 13 C 4.671925 3.426349 4.411307 11.825710 1.535087 14 C 3.025945 5.382492 7.026888 10.100172 2.552973 15 C 1.298271 4.886959 6.492455 8.871567 2.557872 16 C 5.521369 4.313995 4.689483 12.924703 2.578071 17 C 5.500977 3.711998 4.733757 12.222436 2.548138 18 C 1.377212 5.982520 7.746247 6.865802 4.440607 19 C 6.852287 5.237895 5.242117 14.222886 3.868109 20 C 6.836346 4.740658 5.279384 13.577043 3.844191 21 C 6.045930 2.198878 1.323639 12.252326 3.604398 22 C 2.314734 6.472013 7.940536 7.775838 4.816679 23 C 7.397069 5.391266 5.495948 14.497078 4.333354 24 C 2.453501 6.693201 8.587744 5.395767 5.548766 25 C 6.388772 1.323839 1.353296 11.703401 4.126698 26 C 3.743442 7.869698 9.652413 4.833095 6.836885 27 C 2.829329 6.498209 8.573011 4.834835 5.608764 28 C 4.877907 8.726048 10.574782 3.510855 7.935329 29 C 4.214542 7.507061 9.595681 3.512382 6.900769 30 C 5.071859 8.568635 10.553597 2.592162 7.968588 31 C 6.466815 9.698858 11.688162 1.163175 9.285925 32 H 3.329170 4.968879 6.100524 10.939216 2.143943 33 H 2.951387 2.731718 4.162123 9.440809 2.159828 34 H 4.055890 3.303034 3.920211 11.101874 2.194046 35 H 2.796001 5.287998 7.172058 9.316139 2.830287 36 H 4.063480 5.509224 6.983897 11.064599 2.767393 37 H 3.259826 6.386860 7.986380 10.144233 3.502098 38 H 3.782863 1.921800 4.055495 9.709707 1.934187 39 H 5.274202 3.558438 4.967596 11.522067 2.707974 40 H 7.583496 6.073425 5.796759 15.061147 4.731064 41 H 7.578957 5.317153 5.866992 13.988822 4.713753 42 H 6.398825 3.228127 2.151990 12.861024 4.013758 43 H 3.358569 7.331861 8.682597 7.747653 5.836289 44 H 7.091814 2.103191 2.149762 11.860759 4.960891 45 H 4.107128 8.280658 9.906211 5.634146 7.129251 46 H 2.447844 5.758726 7.916597 5.654756 4.826970 47 H 5.844699 9.673951 11.445837 3.492344 8.914528 48 H 4.843762 7.645787 9.794787 3.495262 7.227350 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530384 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487228 0.000000 16 C 3.160083 3.103981 1.395712 3.825846 4.489544 17 C 3.570580 3.640906 1.397033 3.630758 4.919999 18 C 3.675298 4.446017 5.911357 4.279298 2.220710 19 C 4.439893 4.407132 2.451755 4.844868 5.827483 20 C 4.745078 4.807138 2.442487 4.685708 6.172531 21 C 4.907734 2.534592 3.628694 6.126381 5.435246 22 C 3.914589 4.583065 6.195847 4.756195 2.439111 23 C 5.072913 5.090941 2.798388 5.183567 6.530077 24 C 4.940441 5.564964 7.047590 5.331959 3.584022 25 C 5.644012 3.477888 4.237357 6.572783 6.146238 26 C 6.171149 6.702786 8.342754 6.607146 4.731101 27 C 5.219852 5.814694 7.061212 5.377036 4.120819 28 C 7.362436 7.829575 9.446207 7.682278 5.978374 29 C 6.582192 7.081337 8.330985 6.648962 5.506441 30 C 7.544770 8.000464 9.446827 7.705920 6.308196 31 C 8.919257 9.322033 10.745915 9.012111 7.718877 32 H 1.094381 2.818763 2.631187 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145580 2.574813 34 H 2.766333 1.089913 2.829854 4.236489 3.124684 35 H 2.165782 4.183822 3.546456 1.090898 2.744482 36 H 2.172309 4.240567 2.700693 1.093005 3.442451 37 H 2.164586 4.703012 4.014315 1.093149 2.718966 38 H 3.221859 2.408353 2.737247 3.781973 3.749281 39 H 3.759328 3.872779 2.130099 3.641743 4.947089 40 H 5.150421 5.091750 3.427674 5.621363 6.467096 41 H 5.628818 5.714714 3.427687 5.392107 7.030743 42 H 5.099801 2.874879 3.935835 6.405301 5.620927 43 H 4.948970 5.461814 7.197637 5.796458 3.499176 44 H 6.491158 4.460857 5.035952 7.287602 6.982774 45 H 6.358556 6.879975 8.610880 6.914316 4.862315 46 H 4.565774 5.215174 6.215211 4.616332 3.711690 47 H 8.302438 8.732176 10.430356 8.657476 6.875671 48 H 7.044972 7.512890 8.580068 6.978068 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643825 6.823298 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768870 4.309858 6.818467 4.531540 4.997275 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918209 7.803904 1.470273 9.269666 9.172498 25 C 4.903509 4.348006 7.244139 5.577242 5.081564 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118173 7.584777 2.481636 9.420182 8.956435 28 C 10.326410 10.156628 3.780551 11.684690 11.534946 29 C 9.439061 8.753248 3.761651 10.724046 10.114587 30 C 10.470778 9.979481 4.273668 11.794268 11.353718 31 C 11.816159 11.197152 5.702635 13.125247 12.561718 32 H 2.738028 3.851168 4.308382 3.967462 4.817866 33 H 4.139254 4.493003 3.619489 5.471717 5.749789 34 H 2.893083 4.125307 4.782715 4.170705 5.120304 35 H 4.560353 3.845789 4.092859 5.579797 4.996953 36 H 3.363655 3.002811 5.346059 4.145054 3.845476 37 H 4.539229 4.631409 4.297478 5.500439 5.576096 38 H 4.025091 2.908341 4.931044 5.081356 4.228718 39 H 3.351862 1.084131 6.616183 3.867547 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698921 4.800978 7.092630 4.389427 5.367637 43 H 7.578423 8.339429 2.219835 8.919567 9.591038 44 H 5.790813 4.899516 7.948315 6.361008 5.539907 45 H 9.254444 9.554132 2.745157 10.622534 10.893524 46 H 7.355397 6.624955 2.668190 8.612480 7.985057 47 H 11.257838 11.186767 4.656491 12.624897 12.563842 48 H 9.778536 8.835358 4.629256 11.008868 10.163570 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072190 8.852158 0.000000 24 C 7.805574 2.539338 9.806883 0.000000 25 C 2.089705 7.664063 5.631428 7.930216 0.000000 26 C 8.856896 3.029357 11.108790 1.403345 9.055467 27 C 7.956378 3.776028 9.766136 1.402929 7.724450 28 C 9.889618 4.412639 12.213303 2.425529 9.874077 29 C 9.088966 4.958487 11.000629 2.426025 8.664305 30 C 9.999907 5.220286 12.170211 2.803607 9.700640 31 C 11.223448 6.625639 13.440791 4.232593 10.773582 32 H 4.948959 4.213325 4.838794 5.688320 6.037979 33 H 3.201965 3.824657 6.133012 4.641697 3.870381 34 H 2.648002 4.605606 5.111628 6.043704 4.137127 35 H 6.404071 4.865814 5.735768 4.895358 6.522056 36 H 6.152007 5.780719 4.323228 6.395751 6.579452 37 H 7.008177 4.632914 5.936801 5.357820 7.591616 38 H 3.679108 5.669687 5.131054 5.619073 3.143055 39 H 4.692626 7.283772 3.373841 7.427692 4.288526 40 H 5.042612 8.511469 2.162420 9.983781 6.325005 41 H 5.782206 9.438059 2.144951 9.846247 5.548934 42 H 1.081164 6.942565 5.166392 8.195466 3.149279 43 H 7.612270 1.080614 9.823250 2.949016 8.470729 44 H 3.135245 8.483100 6.222856 8.493034 1.081409 45 H 9.018896 2.733372 11.352803 2.164892 9.444903 46 H 7.344938 4.039225 8.860532 2.146571 7.005486 47 H 10.746987 5.073337 13.203913 3.408825 10.792081 48 H 9.408081 5.900111 11.153531 3.409494 8.755129 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719466 2.452976 2.453515 1.428987 32 H 6.809177 6.140474 8.076871 7.519649 8.393290 33 H 5.726203 4.944986 6.825799 6.182829 7.027868 34 H 7.074110 6.498734 8.292019 7.805522 8.620797 35 H 6.231090 4.686022 7.171656 5.872445 7.023145 36 H 7.688597 6.364391 8.747754 7.604521 8.716486 37 H 6.514662 5.552952 7.612923 6.804304 7.744590 38 H 6.945541 5.268744 7.798549 6.343924 7.541450 39 H 8.815691 7.029215 9.702189 8.105260 9.391204 40 H 11.151698 10.242950 12.388790 11.574231 12.588348 41 H 11.226539 9.499993 12.161286 10.580460 11.872497 42 H 9.178000 8.508159 10.291304 9.696788 10.532842 43 H 2.922754 4.322022 4.258671 5.322871 5.301757 44 H 9.617050 8.136577 10.323296 8.953979 10.023328 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344747 3.257871 0.000000 34 H 9.981548 2.609183 1.779648 0.000000 35 H 8.265174 3.059497 4.253874 4.743352 0.000000 36 H 9.995851 2.499026 4.713879 4.530879 1.776339 37 H 9.054178 2.476454 4.852334 4.878295 1.774386 38 H 8.707992 4.034412 2.593437 3.459705 3.483186 39 H 10.540156 4.309257 4.529279 4.583340 3.537609 40 H 13.946076 4.494158 6.149473 4.651483 6.451211 41 H 13.017690 5.796709 6.603377 6.120603 5.557133 42 H 11.802693 4.912387 3.586335 2.548795 6.839655 43 H 6.636520 5.146414 4.666358 5.387866 5.922137 44 H 10.998625 6.969314 4.764620 5.189278 7.117449 45 H 4.581839 6.841821 5.922731 7.089293 6.698125 46 H 4.598653 5.572180 4.465067 5.996985 3.825632 47 H 2.674798 8.955082 7.710611 9.129096 8.192149 48 H 2.675887 8.048525 6.678302 8.332579 6.087665 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153655 4.698820 2.421693 0.000000 40 H 4.950466 6.147354 6.059175 4.950865 0.000000 41 H 4.513222 6.281183 4.778147 2.500401 4.299670 42 H 6.418896 7.185358 4.509750 5.359446 4.681569 43 H 6.816080 5.593352 6.664927 8.344934 9.350636 44 H 7.263222 8.337614 3.667692 4.675051 7.143741 45 H 8.000814 6.729436 7.468099 9.319561 11.188592 46 H 5.531538 4.937878 4.364704 6.012998 9.487875 47 H 9.734430 8.528123 8.826512 10.759000 13.290945 48 H 7.849117 7.215623 6.434442 8.081273 11.917086 41 42 43 44 45 41 H 0.000000 42 H 6.242035 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818812 4.166166 9.291856 0.000000 45 H 11.664050 9.217092 2.261057 10.089272 0.000000 46 H 8.481975 7.961177 4.792168 7.392793 4.297024 47 H 13.211955 11.101085 4.708320 11.248252 2.453835 48 H 10.525181 10.105598 6.344592 8.925355 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740323 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802975873 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 1451 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3071 1962. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000329 -0.000002131 -0.000001669 2 9 0.000000351 -0.000001720 -0.000000392 3 9 -0.000000271 0.000001071 0.000000216 4 8 -0.000000111 0.000001027 0.000000313 5 7 -0.000000153 -0.000000646 0.000002418 6 7 0.000000093 -0.000000168 -0.000001086 7 7 0.000000034 0.000000203 0.000002627 8 7 -0.000000088 -0.000000901 0.000004106 9 7 -0.000000360 0.000001787 -0.000000446 10 6 0.000000062 0.000000027 0.000000325 11 6 0.000000062 -0.000000317 -0.000001200 12 6 0.000000171 -0.000001027 0.000000963 13 6 -0.000000170 0.000000324 0.000000005 14 6 -0.000000102 0.000000764 -0.000002234 15 6 0.000000277 -0.000000916 -0.000001226 16 6 0.000000093 -0.000000637 0.000000087 17 6 -0.000000308 0.000001529 0.000000407 18 6 0.000000046 -0.000000777 -0.000001284 19 6 0.000000046 -0.000000343 -0.000000071 20 6 -0.000000422 0.000001763 0.000000485 21 6 0.000000222 -0.000001280 0.000003083 22 6 0.000000573 -0.000002367 -0.000001511 23 6 -0.000000011 0.000000899 0.000000157 24 6 0.000000132 -0.000000332 -0.000001079 25 6 -0.000000165 0.000000213 0.000004372 26 6 0.000000306 -0.000001027 -0.000001309 27 6 -0.000000202 0.000000891 -0.000000824 28 6 0.000000014 -0.000000576 -0.000000933 29 6 -0.000000338 0.000001414 -0.000000547 30 6 -0.000000113 0.000000797 -0.000000840 31 6 -0.000000036 0.000001354 -0.000000702 32 1 0.000000260 -0.000001033 -0.000001526 33 1 0.000000155 -0.000001084 0.000001126 34 1 0.000000285 -0.000001869 0.000000783 35 1 -0.000000224 0.000001558 -0.000001837 36 1 -0.000000137 0.000001207 -0.000002093 37 1 -0.000000019 0.000000557 -0.000003076 38 1 -0.000000235 0.000001300 0.000001383 39 1 -0.000000392 0.000002224 0.000000645 40 1 0.000000223 -0.000001097 -0.000000230 41 1 -0.000000525 0.000002714 0.000000650 42 1 0.000000282 -0.000002183 0.000002784 43 1 0.000000625 -0.000002922 -0.000001720 44 1 -0.000000314 0.000000906 0.000004714 45 1 0.000000414 -0.000001987 -0.000001662 46 1 -0.000000190 0.000001401 -0.000000530 47 1 0.000000270 -0.000001002 -0.000001325 48 1 -0.000000439 0.000002410 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004714 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000053 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 25 DE= 2.00D-11 DEPred=-1.95D-11 R=-1.03D+00 Trust test=-1.03D+00 RLast= 3.63D-05 DXMaxT set to 1.65D-01 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00276 0.00295 0.00355 0.00519 Eigenvalues --- 0.00676 0.00973 0.01326 0.01438 0.01492 Eigenvalues --- 0.01793 0.01865 0.01960 0.02048 0.02062 Eigenvalues --- 0.02125 0.02132 0.02156 0.02160 0.02172 Eigenvalues --- 0.02173 0.02188 0.02202 0.02207 0.02230 Eigenvalues --- 0.02239 0.02260 0.02268 0.02284 0.02464 Eigenvalues --- 0.02506 0.02551 0.02675 0.02899 0.03880 Eigenvalues --- 0.04823 0.04912 0.05447 0.05597 0.05681 Eigenvalues --- 0.05745 0.05821 0.06085 0.06624 0.06910 Eigenvalues --- 0.07266 0.08132 0.08485 0.09375 0.12520 Eigenvalues --- 0.14571 0.15406 0.15644 0.15959 0.15996 Eigenvalues --- 0.16000 0.16002 0.16002 0.16004 0.16008 Eigenvalues --- 0.16025 0.16106 0.16174 0.16789 0.17336 Eigenvalues --- 0.17928 0.18967 0.19925 0.21750 0.22008 Eigenvalues --- 0.22627 0.22707 0.23335 0.23762 0.24059 Eigenvalues --- 0.24152 0.24612 0.24750 0.24865 0.24999 Eigenvalues --- 0.25062 0.25724 0.25813 0.26103 0.26915 Eigenvalues --- 0.27224 0.28085 0.28824 0.29537 0.30560 Eigenvalues --- 0.32080 0.32786 0.34258 0.34426 0.34468 Eigenvalues --- 0.34493 0.34585 0.34831 0.34931 0.35273 Eigenvalues --- 0.35393 0.35403 0.35427 0.35484 0.35520 Eigenvalues --- 0.35550 0.35619 0.35699 0.35904 0.36023 Eigenvalues --- 0.36854 0.41246 0.41671 0.42304 0.42380 Eigenvalues --- 0.42810 0.43894 0.44868 0.45416 0.46353 Eigenvalues --- 0.46447 0.46654 0.47295 0.47442 0.47547 Eigenvalues --- 0.47806 0.48679 0.49129 0.50204 0.51880 Eigenvalues --- 0.53059 0.54228 0.55901 0.56561 0.61063 Eigenvalues --- 0.64301 0.67283 1.26046 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-3.21217292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.65550571D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001049 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 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0.00000 0.00000 2.10656 A59 2.25350 -0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10103 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 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D102 0.01185 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13033 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13249 -0.00000 0.00000 -0.00000 -0.00000 3.13249 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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=-3.837203D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720597 2.572128 2 9 0 -3.568665 -1.110770 1.745526 3 9 0 -7.012481 -1.111382 -1.421967 4 8 0 -0.870878 0.268609 -1.268147 5 7 0 -2.116366 2.042202 0.709434 6 7 0 1.546299 -1.023604 0.239136 7 7 0 -1.807969 2.736004 -0.408276 8 7 0 -3.470209 3.763719 0.716423 9 7 0 8.641665 0.969565 -1.663908 10 6 0 -1.557699 -0.217220 -0.142858 11 6 0 -0.888941 -1.569581 0.262746 12 6 0 -1.426300 0.804082 1.011933 13 6 0 -3.036611 -0.461813 -0.473749 14 6 0 -0.805624 -2.526578 -0.929572 15 6 0 0.475064 -1.390095 0.874466 16 6 0 -3.968622 -0.892771 0.471577 17 6 0 -3.517899 -0.264009 -1.770259 18 6 0 2.648258 -0.974218 1.063733 19 6 0 -5.305126 -1.117965 0.185344 20 6 0 -4.850774 -0.476851 -2.109086 21 6 0 -3.108906 2.666784 1.363118 22 6 0 2.400801 -1.320550 2.369780 23 6 0 -5.723946 -0.900684 -1.119188 24 6 0 3.942807 -0.566295 0.498536 25 6 0 -2.650064 3.756345 -0.360015 26 6 0 5.123710 -0.597771 1.256068 27 6 0 4.007682 -0.131687 -0.833798 28 6 0 6.332111 -0.203718 0.705791 29 6 0 5.211359 0.264074 -1.395364 30 6 0 6.383505 0.231346 -0.627061 31 6 0 7.628221 0.638201 -1.199036 32 1 0 -1.532969 -2.012613 1.028656 33 1 0 -0.366503 1.026407 1.160716 34 1 0 -1.844473 0.412617 1.939184 35 1 0 -0.148434 -2.116455 -1.697660 36 1 0 -1.795884 -2.689953 -1.362415 37 1 0 -0.407204 -3.492176 -0.607304 38 1 0 -1.058943 1.225527 -1.330629 39 1 0 -2.811909 0.059075 -2.526919 40 1 0 -5.991245 -1.450675 0.954967 41 1 0 -5.211347 -0.319972 -3.119395 42 1 0 -3.524113 2.297232 2.290453 43 1 0 3.083844 -1.358041 3.206305 44 1 0 -2.663318 4.517477 -1.128096 45 1 0 5.106128 -0.939128 2.285835 46 1 0 3.095959 -0.108367 -1.420036 47 1 0 7.239304 -0.232962 1.299836 48 1 0 5.250608 0.600053 -2.426175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617838 4.273519 6.296612 0.000000 5 N 5.082433 3.622692 6.201605 2.933889 0.000000 6 N 2.562503 5.332886 8.718927 3.128012 4.799528 7 N 5.939319 4.747271 6.551099 2.775889 1.351201 8 N 7.163244 4.982910 6.394296 4.786527 2.190105 9 N 9.353916 12.846952 15.793706 9.546540 11.068809 10 C 3.866022 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367570 2.392258 3.840713 12 C 3.678921 2.965560 6.387354 2.407070 1.449359 13 C 5.018254 2.372638 4.138672 2.419707 2.918366 14 C 3.914627 4.098177 6.385163 2.816374 5.027737 15 C 1.750890 4.145903 7.836747 3.025499 4.303883 16 C 5.228886 1.352935 3.591432 3.737841 3.478720 17 C 6.258855 3.616673 3.612679 2.746365 3.664940 18 C 2.538598 6.255687 9.976342 4.400750 5.650307 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135513 4.665477 21 C 5.965248 3.824596 6.104846 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144300 5.871086 23 C 7.495346 3.591094 1.340295 4.994167 5.001907 24 C 3.980067 7.633717 11.135699 5.195170 6.600175 25 C 7.080898 5.382002 6.622175 4.019268 2.089699 26 C 4.705556 8.721245 12.438762 6.561811 7.725734 27 C 4.975187 8.063036 11.079249 4.914188 6.679172 28 C 6.080283 9.996457 13.543609 7.483487 8.741907 29 C 6.293188 9.425721 12.301011 6.083569 7.828632 30 C 6.768106 10.318728 13.486558 7.282751 8.792795 31 C 8.193122 11.708954 14.746556 8.507412 10.028483 32 H 2.769297 2.339076 6.069829 3.304185 4.108988 33 H 3.283222 3.894017 7.443750 2.593843 2.073045 34 H 3.416218 2.308906 6.350450 3.354937 2.059554 35 H 4.380735 4.956300 6.942717 2.528821 5.192426 36 H 4.784357 3.910992 5.450533 3.101227 5.175767 37 H 3.818517 4.604534 7.068348 3.846454 5.940066 38 H 5.212974 4.606487 6.396414 0.977224 2.438639 39 H 6.468252 4.493885 4.498411 2.322932 3.858828 40 H 6.935516 2.570878 2.609187 5.840919 5.222563 41 H 8.358550 5.195308 2.598399 4.755336 5.460651 42 H 5.871169 3.451581 6.129391 4.880431 2.132232 43 H 2.447697 6.815489 11.109344 6.189227 6.696133 44 H 8.015000 6.383927 7.119384 4.613603 3.130920 45 H 4.437183 8.693297 12.674310 7.057904 7.971059 46 H 4.904182 7.445992 10.158081 3.987603 6.027265 47 H 6.780323 10.852713 14.535928 8.521805 9.646425 48 H 7.116507 9.905028 12.422592 6.238868 8.135364 6 7 8 9 10 6 N 0.000000 7 N 5.079853 0.000000 8 N 6.950656 2.254814 0.000000 9 N 7.611735 10.672008 12.655858 0.000000 10 C 3.229703 2.975671 4.499326 10.380225 0.000000 11 C 2.495805 4.453419 5.942462 10.049462 1.562252 12 C 3.574072 2.427959 3.608926 10.418801 1.547212 13 C 4.671924 3.426350 4.411308 11.825711 1.535088 14 C 3.025947 5.382492 7.026888 10.100175 2.552973 15 C 1.298271 4.886958 6.492454 8.871568 2.557872 16 C 5.521368 4.313997 4.689485 12.924702 2.578071 17 C 5.500978 3.712000 4.733758 12.222439 2.548138 18 C 1.377212 5.982518 7.746245 6.865802 4.440606 19 C 6.852286 5.237897 5.242118 14.222886 3.868109 20 C 6.836347 4.740660 5.279385 13.577047 3.844191 21 C 6.045927 2.198878 1.323639 12.252320 3.604399 22 C 2.314735 6.472014 7.940538 7.775838 4.816680 23 C 7.397069 5.391268 5.495949 14.497080 4.333354 24 C 2.453501 6.693199 8.587741 5.395767 5.548766 25 C 6.388768 1.323839 1.353296 11.703394 4.126699 26 C 3.743441 7.869706 9.652422 4.833095 6.836888 27 C 2.829330 6.498194 8.572994 4.834835 5.608760 28 C 4.877907 8.726054 10.574788 3.510855 7.935332 29 C 4.214542 7.507047 9.595665 3.512382 6.900766 30 C 5.071859 8.568631 10.553592 2.592162 7.968588 31 C 6.466816 9.698854 11.688156 1.163175 9.285924 32 H 3.329171 4.968879 6.100525 10.939217 2.143943 33 H 2.951384 2.731717 4.162122 9.440806 2.159828 34 H 4.055889 3.303033 3.920211 11.101872 2.194045 35 H 2.796001 5.287998 7.172059 9.316142 2.830288 36 H 4.063481 5.509223 6.983897 11.064601 2.767392 37 H 3.259829 6.386860 7.986380 10.144238 3.502097 38 H 3.782861 1.921800 4.055496 9.709705 1.934187 39 H 5.274204 3.558439 4.967596 11.522071 2.707975 40 H 7.583494 6.073427 5.796761 15.061146 4.731064 41 H 7.578959 5.317155 5.866992 13.988827 4.713754 42 H 6.398823 3.228127 2.151990 12.861019 4.013759 43 H 3.358569 7.331864 8.682600 7.747651 5.836290 44 H 7.091810 2.103190 2.149762 11.860751 4.960892 45 H 4.107127 8.280674 9.906229 5.634146 7.129256 46 H 2.447846 5.758699 7.916569 5.654756 4.826962 47 H 5.844699 9.673963 11.445851 3.492344 8.914532 48 H 4.843763 7.645764 9.794761 3.495262 7.227345 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073814 0.000000 15 C 1.505631 2.906629 3.874435 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825846 4.489542 17 C 3.570581 3.640906 1.397033 3.630759 4.919999 18 C 3.675298 4.446016 5.911357 4.279298 2.220710 19 C 4.439892 4.407131 2.451755 4.844868 5.827481 20 C 4.745078 4.807138 2.442487 4.685710 6.172532 21 C 4.907734 2.534592 3.628695 6.126382 5.435245 22 C 3.914589 4.583067 6.195848 4.756195 2.439111 23 C 5.072913 5.090940 2.798387 5.183569 6.530077 24 C 4.940441 5.564963 7.047590 5.331960 3.584022 25 C 5.644012 3.477888 4.237359 6.572784 6.146236 26 C 6.171148 6.702792 8.342756 6.607141 4.731100 27 C 5.219853 5.814684 7.061210 5.377043 4.120820 28 C 7.362435 7.829580 9.446209 7.682275 5.978373 29 C 6.582194 7.081328 8.330984 6.648969 5.506442 30 C 7.544771 8.000462 9.446828 7.705922 6.308196 31 C 8.919257 9.322030 10.745916 9.012113 7.718877 32 H 1.094381 2.818763 2.631186 2.151244 2.107961 33 H 2.796147 1.093038 3.466373 4.145579 2.574812 34 H 2.766332 1.089913 2.829853 4.236489 3.124683 35 H 2.165782 4.183822 3.546458 1.090898 2.744482 36 H 2.172309 4.240566 2.700692 1.093005 3.442451 37 H 2.164585 4.703011 4.014314 1.093149 2.718967 38 H 3.221859 2.408353 2.737249 3.781972 3.749280 39 H 3.759329 3.872779 2.130098 3.641744 4.947090 40 H 5.150420 5.091748 3.427674 5.621363 6.467094 41 H 5.628818 5.714713 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935836 6.405302 5.620927 43 H 4.948971 5.461816 7.197638 5.796457 3.499176 44 H 6.491157 4.460857 5.035955 7.287602 6.982772 45 H 6.358554 6.879987 8.610884 6.914307 4.862313 46 H 4.565777 5.215156 6.215206 4.616346 3.711692 47 H 8.302437 8.732184 10.430359 8.657471 6.875671 48 H 7.044974 7.512876 8.580065 6.978079 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643823 6.823299 0.000000 19 C 1.385238 2.783487 8.003034 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309859 6.818465 4.531541 4.997275 22 C 6.660008 7.299809 1.373659 8.012123 8.564894 23 C 2.368916 2.386607 8.652419 1.387237 1.386348 24 C 7.918207 7.803906 1.470273 9.269665 9.172500 25 C 4.903512 4.348009 7.244136 5.577246 5.081568 26 C 9.130879 9.162285 2.511288 10.496555 10.527546 27 C 8.118170 7.584778 2.481637 9.420180 8.956436 28 C 10.326410 10.156631 3.780551 11.684691 11.534949 29 C 9.439058 8.753249 3.761651 10.724044 10.114589 30 C 10.470777 9.979484 4.273668 11.794267 11.353721 31 C 11.816158 11.197155 5.702636 13.125247 12.561722 32 H 2.738026 3.851167 4.308382 3.967460 4.817865 33 H 4.139252 4.493004 3.619488 5.471715 5.749789 34 H 2.893080 4.125306 4.782715 4.170702 5.120302 35 H 4.560354 3.845793 4.092858 5.579799 4.996957 36 H 3.363655 3.002811 5.346059 4.145055 3.845477 37 H 4.539228 4.631409 4.297479 5.500437 5.576096 38 H 4.025093 2.908344 4.931044 5.081358 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653315 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698921 4.800977 7.092630 4.389426 5.367636 43 H 7.578422 8.339431 2.219835 8.919566 9.591040 44 H 5.790817 4.899520 7.948313 6.361012 5.539912 45 H 9.254445 9.554137 2.745157 10.622535 10.893527 46 H 7.355392 6.624953 2.668191 8.612477 7.985057 47 H 11.257840 11.186772 4.656491 12.624898 12.563846 48 H 9.778532 8.835358 4.629256 11.008866 10.163572 21 22 23 24 25 21 C 0.000000 22 C 6.875251 0.000000 23 C 5.072190 8.852158 0.000000 24 C 7.805572 2.539338 9.806883 0.000000 25 C 2.089705 7.664065 5.631431 7.930213 0.000000 26 C 8.856904 3.029356 11.108791 1.403345 9.055474 27 C 7.956363 3.776027 9.766135 1.402929 7.724432 28 C 9.889624 4.412638 12.213305 2.425529 9.874083 29 C 9.088952 4.958486 11.000629 2.426025 8.664288 30 C 9.999902 5.220285 12.170212 2.803607 9.700635 31 C 11.223443 6.625638 13.440793 4.232593 10.773575 32 H 4.948959 4.213325 4.838792 5.688320 6.037979 33 H 3.201964 3.824659 6.133012 4.641695 3.870379 34 H 2.648002 4.605608 5.111625 6.043703 4.137127 35 H 6.404072 4.865812 5.735771 4.895357 6.522057 36 H 6.152007 5.780719 4.323230 6.395751 6.579453 37 H 7.008178 4.632913 5.936801 5.357822 7.591616 38 H 3.679110 5.669688 5.131057 5.619072 3.143056 39 H 4.692626 7.283774 3.373841 7.427695 4.288528 40 H 5.042613 8.511467 2.162420 9.983779 6.325009 41 H 5.782205 9.438061 2.144950 9.846250 5.548938 42 H 1.081164 6.942568 5.166390 8.195465 3.149278 43 H 7.612273 1.080614 9.823250 2.949015 8.470731 44 H 3.135245 8.483101 6.222860 8.493030 1.081409 45 H 9.018913 2.733372 11.352804 2.164892 9.444919 46 H 7.344914 4.039225 8.860531 2.146571 7.005457 47 H 10.746999 5.073337 13.203916 3.408825 10.792093 48 H 9.408060 5.900111 11.153531 3.409494 8.755102 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809175 6.140476 8.076870 7.519651 8.393290 33 H 5.726211 4.944974 6.825804 6.182819 7.027865 34 H 7.074115 6.498725 8.292024 7.805514 8.620795 35 H 6.231084 4.686029 7.171653 5.872451 7.023146 36 H 7.688593 6.364397 8.747751 7.604527 8.716487 37 H 6.514656 5.552964 7.612919 6.804315 7.744594 38 H 6.945546 5.268734 7.798553 6.343916 7.541448 39 H 8.815695 7.029216 9.702194 8.105262 9.391208 40 H 11.151697 10.242947 12.388789 11.574229 12.588346 41 H 11.226543 9.499995 12.161291 10.580463 11.872501 42 H 9.178008 8.508145 10.291310 9.696775 10.532838 43 H 2.922753 4.322020 4.258670 5.322869 5.301756 44 H 9.617058 8.136558 10.323302 8.953961 10.023321 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344744 3.257871 0.000000 34 H 9.981546 2.609183 1.779648 0.000000 35 H 8.265175 3.059497 4.253874 4.743352 0.000000 36 H 9.995853 2.499027 4.713878 4.530878 1.776340 37 H 9.054183 2.476453 4.852334 4.878294 1.774386 38 H 8.707990 4.034412 2.593438 3.459706 3.483186 39 H 10.540160 4.309257 4.529281 4.583340 3.537613 40 H 13.946075 4.494155 6.149471 4.651479 6.451212 41 H 13.017695 5.796709 6.603377 6.120601 5.557137 42 H 11.802689 4.912387 3.586336 2.548795 6.839656 43 H 6.636519 5.146415 4.666361 5.387869 5.922135 44 H 10.998618 6.969314 4.764618 5.189277 7.117450 45 H 4.581839 6.841818 5.922745 7.089304 6.698115 46 H 4.598653 5.572182 4.465046 5.996970 3.825647 47 H 2.674798 8.955081 7.710621 9.129104 8.192143 48 H 2.675887 8.048528 6.678286 8.332567 6.087676 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153654 4.698820 2.421696 0.000000 40 H 4.950467 6.147352 6.059177 4.950865 0.000000 41 H 4.513223 6.281184 4.778150 2.500402 4.299670 42 H 6.418897 7.185358 4.509751 5.359445 4.681568 43 H 6.816080 5.593350 6.664929 8.344937 9.350634 44 H 7.263222 8.337615 3.667693 4.675054 7.143745 45 H 8.000805 6.729423 7.468108 9.319566 11.188591 46 H 5.531549 4.937899 4.364685 6.012997 9.487872 47 H 9.734424 8.528115 8.826519 10.759006 13.290944 48 H 7.849126 7.215640 6.434428 8.081273 11.917083 41 42 43 44 45 41 H 0.000000 42 H 6.242033 0.000000 43 H 10.483428 7.606898 0.000000 44 H 5.818817 4.166165 9.291857 0.000000 45 H 11.664054 9.217109 2.261058 10.089289 0.000000 46 H 8.481977 7.961155 4.792166 7.392762 4.297024 47 H 13.211960 11.101097 4.708320 11.248264 2.453835 48 H 10.525184 10.105579 6.344591 8.925326 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740324 0.0625456 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5804062867 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1645. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 366 231. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1365 247. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000509 -0.000002686 -0.000001741 2 9 0.000000279 -0.000001756 -0.000000349 3 9 -0.000000225 0.000001079 0.000000221 4 8 -0.000000275 0.000001103 0.000000436 5 7 0.000000040 -0.000000840 0.000002428 6 7 0.000000092 -0.000000347 -0.000001120 7 7 -0.000000082 0.000000368 0.000002965 8 7 0.000000161 -0.000000704 0.000004158 9 7 -0.000000316 0.000001787 -0.000000469 10 6 0.000000008 0.000000051 0.000000251 11 6 0.000000089 -0.000000260 -0.000001187 12 6 0.000000175 -0.000000975 0.000001019 13 6 -0.000000076 0.000000349 0.000000033 14 6 -0.000000057 0.000000793 -0.000002150 15 6 0.000000159 -0.000000574 -0.000001207 16 6 0.000000092 -0.000000591 0.000000006 17 6 -0.000000283 0.000001526 0.000000434 18 6 0.000000205 -0.000001056 -0.000001313 19 6 0.000000059 -0.000000353 -0.000000064 20 6 -0.000000367 0.000001780 0.000000468 21 6 0.000000131 -0.000001402 0.000002961 22 6 0.000000393 -0.000001881 -0.000001463 23 6 -0.000000095 0.000000863 0.000000194 24 6 0.000000122 -0.000000383 -0.000001112 25 6 -0.000000392 0.000000230 0.000003973 26 6 0.000000303 -0.000000989 -0.000001351 27 6 -0.000000120 0.000000891 -0.000000769 28 6 0.000000075 -0.000000472 -0.000001200 29 6 -0.000000159 0.000001415 -0.000000476 30 6 -0.000000077 0.000000779 -0.000000831 31 6 -0.000000338 0.000001280 -0.000000550 32 1 0.000000290 -0.000001034 -0.000001542 33 1 0.000000153 -0.000001090 0.000001101 34 1 0.000000315 -0.000001882 0.000000771 35 1 -0.000000218 0.000001555 -0.000001855 36 1 -0.000000147 0.000001198 -0.000002099 37 1 -0.000000001 0.000000532 -0.000003091 38 1 -0.000000256 0.000001199 0.000001411 39 1 -0.000000396 0.000002248 0.000000616 40 1 0.000000213 -0.000001093 -0.000000249 41 1 -0.000000516 0.000002713 0.000000662 42 1 0.000000302 -0.000002244 0.000002798 43 1 0.000000590 -0.000002856 -0.000001688 44 1 -0.000000320 0.000000945 0.000004722 45 1 0.000000407 -0.000001965 -0.000001618 46 1 -0.000000225 0.000001369 -0.000000545 47 1 0.000000212 -0.000000984 -0.000001341 48 1 -0.000000432 0.000002364 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004722 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000044 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 26 DE= -2.91D-11 DEPred=-3.84D-12 R= 7.58D+00 Trust test= 7.58D+00 RLast= 3.43D-05 DXMaxT set to 1.65D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00239 0.00282 0.00349 0.00527 Eigenvalues --- 0.00672 0.00976 0.01324 0.01434 0.01495 Eigenvalues --- 0.01794 0.01896 0.01957 0.02049 0.02062 Eigenvalues --- 0.02125 0.02132 0.02159 0.02160 0.02173 Eigenvalues --- 0.02173 0.02190 0.02202 0.02209 0.02230 Eigenvalues --- 0.02238 0.02260 0.02268 0.02285 0.02464 Eigenvalues --- 0.02505 0.02571 0.02762 0.02898 0.03898 Eigenvalues --- 0.04848 0.04924 0.05449 0.05601 0.05683 Eigenvalues --- 0.05758 0.05829 0.06119 0.06634 0.06959 Eigenvalues --- 0.07297 0.08196 0.08486 0.09366 0.12545 Eigenvalues --- 0.14595 0.15501 0.15691 0.15958 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16027 0.16112 0.16179 0.16790 0.17331 Eigenvalues --- 0.17953 0.18945 0.19867 0.21867 0.22044 Eigenvalues --- 0.22667 0.22752 0.23343 0.23875 0.24057 Eigenvalues --- 0.24184 0.24611 0.24753 0.24869 0.25002 Eigenvalues --- 0.25063 0.25726 0.25817 0.26124 0.26973 Eigenvalues --- 0.27243 0.28178 0.28829 0.29541 0.30635 Eigenvalues --- 0.32085 0.32796 0.34231 0.34429 0.34478 Eigenvalues --- 0.34496 0.34593 0.34821 0.34957 0.35283 Eigenvalues --- 0.35396 0.35412 0.35435 0.35484 0.35521 Eigenvalues --- 0.35546 0.35620 0.35714 0.35915 0.36035 Eigenvalues --- 0.36734 0.41283 0.41670 0.42329 0.42535 Eigenvalues --- 0.42813 0.44110 0.44869 0.45430 0.46337 Eigenvalues --- 0.46521 0.46660 0.47306 0.47446 0.47552 Eigenvalues --- 0.47851 0.48685 0.49166 0.50209 0.51944 Eigenvalues --- 0.53076 0.54269 0.55947 0.56629 0.61179 Eigenvalues --- 0.64277 0.66915 1.26150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-5.34277709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.13947 0.86053 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 -0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 0.00000 -0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 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-0.00000 -0.00000 0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 -0.00000 0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13584 0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D88 0.00166 -0.00000 -0.00000 0.00000 -0.00000 0.00166 D89 -3.05092 -0.00000 -0.00001 -0.00000 -0.00001 -3.05093 D90 0.09128 -0.00000 -0.00001 -0.00000 -0.00001 0.09126 D91 0.09493 -0.00000 -0.00001 -0.00000 -0.00002 0.09491 D92 -3.04606 -0.00000 -0.00001 -0.00000 -0.00002 -3.04608 D93 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00003 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 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D101 -3.13678 0.00000 -0.00000 -0.00000 -0.00000 -3.13678 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13033 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13249 0.00000 0.00000 0.00000 0.00000 3.13249 D112 -0.00575 0.00000 0.00000 -0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-6.483353D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720602 2.572125 2 9 0 -3.568664 -1.110774 1.745525 3 9 0 -7.012482 -1.111379 -1.421966 4 8 0 -0.870879 0.268609 -1.268147 5 7 0 -2.116366 2.042201 0.709436 6 7 0 1.546299 -1.023604 0.239135 7 7 0 -1.807969 2.736004 -0.408274 8 7 0 -3.470205 3.763721 0.716429 9 7 0 8.641665 0.969565 -1.663908 10 6 0 -1.557699 -0.217221 -0.142859 11 6 0 -0.888941 -1.569582 0.262743 12 6 0 -1.426300 0.804080 1.011933 13 6 0 -3.036611 -0.461812 -0.473750 14 6 0 -0.805624 -2.526578 -0.929576 15 6 0 0.475063 -1.390097 0.874464 16 6 0 -3.968622 -0.892772 0.471577 17 6 0 -3.517901 -0.264007 -1.770259 18 6 0 2.648258 -0.974219 1.063732 19 6 0 -5.305126 -1.117965 0.185344 20 6 0 -4.850776 -0.476848 -2.109086 21 6 0 -3.108903 2.666784 1.363122 22 6 0 2.400800 -1.320554 2.369779 23 6 0 -5.723947 -0.900682 -1.119188 24 6 0 3.942806 -0.566295 0.498536 25 6 0 -2.650062 3.756346 -0.360011 26 6 0 5.123707 -0.597756 1.256073 27 6 0 4.007685 -0.131701 -0.833803 28 6 0 6.332108 -0.203703 0.705796 29 6 0 5.211362 0.264060 -1.395369 30 6 0 6.383505 0.231346 -0.627061 31 6 0 7.628221 0.638202 -1.199036 32 1 0 -1.532969 -2.012615 1.028653 33 1 0 -0.366503 1.026404 1.160716 34 1 0 -1.844473 0.412614 1.939184 35 1 0 -0.148434 -2.116454 -1.697663 36 1 0 -1.795885 -2.689952 -1.362419 37 1 0 -0.407205 -3.492176 -0.607309 38 1 0 -1.058943 1.225528 -1.330629 39 1 0 -2.811910 0.059079 -2.526918 40 1 0 -5.991245 -1.450677 0.954967 41 1 0 -5.211349 -0.319966 -3.119394 42 1 0 -3.524110 2.297232 2.290457 43 1 0 3.083843 -1.358047 3.206303 44 1 0 -2.663316 4.517478 -1.128091 45 1 0 5.106122 -0.939100 2.285844 46 1 0 3.095964 -0.108394 -1.420044 47 1 0 7.239299 -0.232934 1.299845 48 1 0 5.250613 0.600027 -2.426183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617838 4.273519 6.296612 0.000000 5 N 5.082435 3.622693 6.201605 2.933889 0.000000 6 N 2.562503 5.332885 8.718928 3.128012 4.799527 7 N 5.939320 4.747272 6.551098 2.775888 1.351201 8 N 7.163245 4.982914 6.394299 4.786527 2.190105 9 N 9.353916 12.846952 15.793707 9.546541 11.068809 10 C 3.866023 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392258 3.840714 12 C 3.678922 2.965560 6.387354 2.407070 1.449359 13 C 5.018254 2.372638 4.138672 2.419707 2.918367 14 C 3.914626 4.098176 6.385164 2.816373 5.027737 15 C 1.750890 4.145902 7.836748 3.025500 4.303883 16 C 5.228885 1.352935 3.591432 3.737842 3.478721 17 C 6.258855 3.616673 3.612679 2.746365 3.664939 18 C 2.538598 6.255686 9.976343 4.400751 5.650306 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135513 4.665476 21 C 5.965249 3.824599 6.104848 4.205185 1.342587 22 C 1.712817 6.005681 10.150417 5.144301 5.871086 23 C 7.495345 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633716 11.135699 5.195171 6.600174 25 C 7.080899 5.382004 6.622176 4.019268 2.089699 26 C 4.705557 8.721242 12.438762 6.561809 7.725725 27 C 4.975188 8.063038 11.079251 4.914192 6.679179 28 C 6.080283 9.996455 13.543609 7.483485 8.741899 29 C 6.293188 9.425722 12.301012 6.083573 7.828639 30 C 6.768106 10.318727 13.486559 7.282751 8.792794 31 C 8.193123 11.708954 14.746557 8.507413 10.028482 32 H 2.769296 2.339076 6.069829 3.304185 4.108988 33 H 3.283224 3.894017 7.443749 2.593844 2.073045 34 H 3.416220 2.308906 6.350449 3.354937 2.059554 35 H 4.380734 4.956299 6.942718 2.528821 5.192426 36 H 4.784356 3.910992 5.450534 3.101227 5.175767 37 H 3.818516 4.604533 7.068348 3.846454 5.940066 38 H 5.212975 4.606488 6.396414 0.977224 2.438639 39 H 6.468253 4.493885 4.498411 2.322932 3.858827 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358551 5.195308 2.598399 4.755336 5.460650 42 H 5.871170 3.451586 6.129393 4.880432 2.132232 43 H 2.447697 6.815488 11.109344 6.189228 6.696134 44 H 8.015001 6.383929 7.119386 4.613604 3.130920 45 H 4.437184 8.693293 12.674309 7.057900 7.971044 46 H 4.904182 7.445996 10.158084 3.987611 6.027281 47 H 6.780323 10.852709 14.535927 8.521802 9.646413 48 H 7.116508 9.905031 12.422595 6.238873 8.135376 6 7 8 9 10 6 N 0.000000 7 N 5.079852 0.000000 8 N 6.950655 2.254814 0.000000 9 N 7.611735 10.672008 12.655856 0.000000 10 C 3.229703 2.975670 4.499327 10.380225 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574072 2.427959 3.608926 10.418801 1.547212 13 C 4.671925 3.426350 4.411310 11.825711 1.535088 14 C 3.025947 5.382491 7.026889 10.100175 2.552973 15 C 1.298271 4.886958 6.492454 8.871568 2.557872 16 C 5.521367 4.313997 4.689488 12.924702 2.578071 17 C 5.500979 3.711999 4.733759 12.222440 2.548138 18 C 1.377212 5.982517 7.746243 6.865803 4.440606 19 C 6.852286 5.237897 5.242122 14.222886 3.868109 20 C 6.836348 4.740659 5.279387 13.577048 3.844191 21 C 6.045926 2.198878 1.323639 12.252318 3.604400 22 C 2.314735 6.472014 7.940536 7.775839 4.816680 23 C 7.397069 5.391268 5.495952 14.497081 4.333354 24 C 2.453501 6.693197 8.587738 5.395767 5.548766 25 C 6.388767 1.323839 1.353296 11.703392 4.126699 26 C 3.743442 7.869697 9.652410 4.833095 6.836886 27 C 2.829330 6.498203 8.573003 4.834835 5.608763 28 C 4.877907 8.726045 10.574776 3.510855 7.935329 29 C 4.214542 7.507054 9.595672 3.512382 6.900768 30 C 5.071859 8.568630 10.553589 2.592162 7.968588 31 C 6.466816 9.698853 11.688154 1.163175 9.285924 32 H 3.329171 4.968879 6.100526 10.939217 2.143943 33 H 2.951383 2.731718 4.162122 9.440806 2.159829 34 H 4.055888 3.303034 3.920211 11.101872 2.194045 35 H 2.796002 5.287998 7.172060 9.316142 2.830288 36 H 4.063482 5.509222 6.983899 11.064601 2.767392 37 H 3.259831 6.386860 7.986382 10.144239 3.502097 38 H 3.782861 1.921800 4.055496 9.709705 1.934187 39 H 5.274205 3.558438 4.967597 11.522072 2.707975 40 H 7.583494 6.073427 5.796765 15.061146 4.731064 41 H 7.578960 5.317154 5.866994 13.988829 4.713754 42 H 6.398822 3.228127 2.151990 12.861017 4.013760 43 H 3.358569 7.331865 8.682599 7.747652 5.836291 44 H 7.091809 2.103190 2.149762 11.860749 4.960892 45 H 4.107128 8.280659 9.906209 5.634146 7.129251 46 H 2.447845 5.758718 7.916587 5.654756 4.826968 47 H 5.844699 9.673950 11.445833 3.492344 8.914528 48 H 4.843762 7.645778 9.794775 3.495262 7.227349 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073814 0.000000 15 C 1.505631 2.906629 3.874435 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825846 4.489542 17 C 3.570581 3.640906 1.397033 3.630760 4.920000 18 C 3.675298 4.446015 5.911357 4.279299 2.220710 19 C 4.439892 4.407131 2.451755 4.844869 5.827481 20 C 4.745079 4.807137 2.442487 4.685711 6.172532 21 C 4.907735 2.534592 3.628697 6.126383 5.435245 22 C 3.914589 4.583067 6.195848 4.756195 2.439111 23 C 5.072913 5.090939 2.798387 5.183569 6.530077 24 C 4.940441 5.564962 7.047590 5.331961 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171149 6.702785 8.342755 6.607146 4.731101 27 C 5.219852 5.814690 7.061212 5.377039 4.120819 28 C 7.362436 7.829574 9.446208 7.682279 5.978374 29 C 6.582193 7.081333 8.330986 6.648966 5.506441 30 C 7.544771 8.000461 9.446828 7.705923 6.308196 31 C 8.919257 9.322030 10.745916 9.012113 7.718877 32 H 1.094381 2.818763 2.631186 2.151244 2.107961 33 H 2.796147 1.093038 3.466373 4.145579 2.574812 34 H 2.766332 1.089913 2.829852 4.236489 3.124684 35 H 2.165782 4.183822 3.546458 1.090898 2.744482 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164586 4.703011 4.014314 1.093149 2.718968 38 H 3.221859 2.408353 2.737249 3.781972 3.749280 39 H 3.759329 3.872778 2.130098 3.641745 4.947091 40 H 5.150420 5.091748 3.427674 5.621364 6.467094 41 H 5.628819 5.714713 3.427687 5.392110 7.030745 42 H 5.099803 2.874880 3.935838 6.405304 5.620927 43 H 4.948970 5.461817 7.197638 5.796457 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982772 45 H 6.358555 6.879975 8.610881 6.914315 4.862314 46 H 4.565776 5.215169 6.215211 4.616337 3.711691 47 H 8.302438 8.732175 10.430357 8.657477 6.875671 48 H 7.044973 7.512885 8.580068 6.978073 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643822 6.823300 0.000000 19 C 1.385238 2.783487 8.003034 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768874 4.309860 6.818464 4.531543 4.997276 22 C 6.660007 7.299810 1.373659 8.012122 8.564894 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918207 7.803906 1.470274 9.269665 9.172501 25 C 4.903513 4.348009 7.244135 5.577247 5.081568 26 C 9.130876 9.162284 2.511288 10.496554 10.527545 27 C 8.118172 7.584780 2.481637 9.420182 8.956439 28 C 10.326408 10.156631 3.780551 11.684689 11.534949 29 C 9.439059 8.753252 3.761651 10.724046 10.114591 30 C 10.470777 9.979485 4.273669 11.794268 11.353722 31 C 11.816158 11.197156 5.702636 13.125247 12.561723 32 H 2.738026 3.851168 4.308382 3.967460 4.817865 33 H 4.139252 4.493004 3.619487 5.471715 5.749789 34 H 2.893080 4.125305 4.782714 4.170701 5.120301 35 H 4.560354 3.845794 4.092858 5.579800 4.996958 36 H 3.363655 3.002812 5.346060 4.145056 3.845478 37 H 4.539227 4.631410 4.297481 5.500437 5.576097 38 H 4.025093 2.908344 4.931043 5.081359 4.228721 39 H 3.351862 1.084131 6.616186 3.867548 2.149133 40 H 2.153121 3.866843 8.653315 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698925 4.800979 7.092628 4.389430 5.367638 43 H 7.578421 8.339432 2.219835 8.919565 9.591040 44 H 5.790818 4.899520 7.948311 6.361014 5.539912 45 H 9.254442 9.554135 2.745157 10.622532 10.893526 46 H 7.355396 6.624958 2.668191 8.612480 7.985061 47 H 11.257837 11.186771 4.656491 12.624895 12.563845 48 H 9.778535 8.835362 4.629256 11.008869 10.163575 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072192 8.852158 0.000000 24 C 7.805570 2.539338 9.806884 0.000000 25 C 2.089705 7.664064 5.631432 7.930211 0.000000 26 C 8.856893 3.029356 11.108790 1.403345 9.055463 27 C 7.956371 3.776028 9.766138 1.402929 7.724441 28 C 9.889614 4.412638 12.213305 2.425529 9.874072 29 C 9.088959 4.958487 11.000631 2.426025 8.664296 30 C 9.999900 5.220286 12.170213 2.803607 9.700633 31 C 11.223441 6.625639 13.440794 4.232593 10.773574 32 H 4.948961 4.213325 4.838792 5.688320 6.037980 33 H 3.201964 3.824659 6.133011 4.641694 3.870379 34 H 2.648002 4.605608 5.111624 6.043702 4.137127 35 H 6.404073 4.865813 5.735772 4.895358 6.522058 36 H 6.152009 5.780719 4.323230 6.395752 6.579453 37 H 7.008179 4.632914 5.936801 5.357824 7.591617 38 H 3.679110 5.669689 5.131057 5.619072 3.143056 39 H 4.692627 7.283775 3.373841 7.427696 4.288527 40 H 5.042616 8.511466 2.162420 9.983779 6.325011 41 H 5.782206 9.438062 2.144950 9.846251 5.548938 42 H 1.081164 6.942566 5.166393 8.195462 3.149278 43 H 7.612273 1.080614 9.823249 2.949015 8.470731 44 H 3.135245 8.483100 6.222861 8.493028 1.081409 45 H 9.018894 2.733372 11.352802 2.164892 9.444901 46 H 7.344930 4.039226 8.860534 2.146571 7.005476 47 H 10.746983 5.073336 13.203914 3.408825 10.792077 48 H 9.408072 5.900111 11.153534 3.409494 8.755117 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140475 8.076870 7.519650 8.393290 33 H 5.726203 4.944981 6.825797 6.182825 7.027865 34 H 7.074109 6.498730 8.292019 7.805519 8.620795 35 H 6.231089 4.686024 7.171657 5.872448 7.023147 36 H 7.688598 6.364393 8.747755 7.604523 8.716488 37 H 6.514664 5.552958 7.612926 6.804310 7.744595 38 H 6.945541 5.268740 7.798548 6.343921 7.541448 39 H 8.815695 7.029219 9.702194 8.105265 9.391209 40 H 11.151695 10.242949 12.388788 11.574230 12.588346 41 H 11.226543 9.499998 12.161291 10.580466 11.872503 42 H 9.177997 8.508152 10.291300 9.696781 10.532836 43 H 2.922753 4.322021 4.258670 5.322871 5.301756 44 H 9.617047 8.136568 10.323291 8.953969 10.023320 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344744 3.257871 0.000000 34 H 9.981546 2.609183 1.779648 0.000000 35 H 8.265176 3.059497 4.253874 4.743352 0.000000 36 H 9.995853 2.499027 4.713878 4.530878 1.776339 37 H 9.054184 2.476453 4.852334 4.878294 1.774386 38 H 8.707990 4.034412 2.593438 3.459706 3.483186 39 H 10.540161 4.309257 4.529281 4.583338 3.537614 40 H 13.946075 4.494155 6.149470 4.651478 6.451213 41 H 13.017697 5.796709 6.603377 6.120600 5.557139 42 H 11.802687 4.912389 3.586335 2.548795 6.839657 43 H 6.636520 5.146414 4.666361 5.387869 5.922135 44 H 10.998616 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841820 5.922732 7.089293 6.698123 46 H 4.598653 5.572181 4.465061 5.996981 3.825637 47 H 2.674798 8.955082 7.710610 9.129096 8.192149 48 H 2.675887 8.048526 6.678296 8.332575 6.087669 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984354 4.817125 0.000000 39 H 3.153655 4.698821 2.421695 0.000000 40 H 4.950467 6.147352 6.059177 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418899 7.185360 4.509752 5.359446 4.681572 43 H 6.816079 5.593350 6.664930 8.344938 9.350633 44 H 7.263222 8.337615 3.667693 4.675053 7.143747 45 H 8.000813 6.729436 7.468100 9.319565 11.188588 46 H 5.531541 4.937886 4.364698 6.013002 9.487875 47 H 9.734430 8.528125 8.826512 10.759005 13.290942 48 H 7.849120 7.215631 6.434437 8.081278 11.917086 41 42 43 44 45 41 H 0.000000 42 H 6.242034 0.000000 43 H 10.483429 7.606897 0.000000 44 H 5.818817 4.166165 9.291858 0.000000 45 H 11.664054 9.217091 2.261056 10.089270 0.000000 46 H 8.481981 7.961170 4.792168 7.392782 4.297024 47 H 13.211960 11.101082 4.708319 11.248248 2.453835 48 H 10.525188 10.105590 6.344592 8.925342 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740324 0.0625456 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5803108375 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A*A^-1 deviation from orthogonality is 1.46D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2287. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3108 1659. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000523 -0.000002605 -0.000001686 2 9 0.000000285 -0.000001751 -0.000000367 3 9 -0.000000194 0.000001082 0.000000228 4 8 -0.000000265 0.000001106 0.000000460 5 7 0.000000109 -0.000000828 0.000002403 6 7 0.000000037 -0.000000330 -0.000001159 7 7 -0.000000106 0.000000362 0.000002961 8 7 0.000000105 -0.000000709 0.000004168 9 7 -0.000000238 0.000001813 -0.000000501 10 6 -0.000000006 0.000000079 0.000000207 11 6 0.000000117 -0.000000309 -0.000001194 12 6 0.000000146 -0.000000991 0.000001051 13 6 -0.000000040 0.000000352 0.000000104 14 6 -0.000000055 0.000000823 -0.000002135 15 6 0.000000170 -0.000000614 -0.000001251 16 6 0.000000085 -0.000000593 0.000000018 17 6 -0.000000317 0.000001519 0.000000384 18 6 0.000000205 -0.000001040 -0.000001302 19 6 0.000000065 -0.000000354 -0.000000066 20 6 -0.000000336 0.000001787 0.000000468 21 6 0.000000085 -0.000001382 0.000002974 22 6 0.000000381 -0.000001944 -0.000001460 23 6 -0.000000142 0.000000854 0.000000190 24 6 0.000000126 -0.000000374 -0.000001107 25 6 -0.000000335 0.000000222 0.000003972 26 6 0.000000348 -0.000001009 -0.000001317 27 6 -0.000000088 0.000000920 -0.000000807 28 6 0.000000140 -0.000000422 -0.000001364 29 6 -0.000000028 0.000001442 -0.000000433 30 6 0.000000022 0.000000808 -0.000000856 31 6 -0.000000668 0.000001171 -0.000000401 32 1 0.000000263 -0.000001028 -0.000001549 33 1 0.000000163 -0.000001096 0.000001093 34 1 0.000000326 -0.000001872 0.000000774 35 1 -0.000000218 0.000001547 -0.000001860 36 1 -0.000000146 0.000001195 -0.000002100 37 1 0.000000002 0.000000538 -0.000003088 38 1 -0.000000266 0.000001180 0.000001413 39 1 -0.000000405 0.000002245 0.000000611 40 1 0.000000208 -0.000001090 -0.000000253 41 1 -0.000000512 0.000002711 0.000000665 42 1 0.000000320 -0.000002255 0.000002795 43 1 0.000000588 -0.000002865 -0.000001680 44 1 -0.000000319 0.000000945 0.000004721 45 1 0.000000400 -0.000001991 -0.000001637 46 1 -0.000000249 0.000001393 -0.000000534 47 1 0.000000173 -0.000001019 -0.000001354 48 1 -0.000000458 0.000002376 -0.000000200 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004721 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000435 RMS 0.000000045 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 27 DE= -7.28D-12 DEPred=-6.48D-12 R= 1.12D+00 Trust test= 1.12D+00 RLast= 3.09D-05 DXMaxT set to 1.65D-01 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00275 0.00283 0.00356 0.00523 Eigenvalues --- 0.00666 0.00972 0.01330 0.01443 0.01492 Eigenvalues --- 0.01794 0.01884 0.01952 0.02047 0.02062 Eigenvalues --- 0.02125 0.02132 0.02154 0.02161 0.02172 Eigenvalues --- 0.02173 0.02189 0.02202 0.02207 0.02230 Eigenvalues --- 0.02239 0.02260 0.02268 0.02285 0.02462 Eigenvalues --- 0.02505 0.02552 0.02709 0.02905 0.03879 Eigenvalues --- 0.04814 0.04911 0.05447 0.05597 0.05681 Eigenvalues --- 0.05749 0.05827 0.06105 0.06650 0.06933 Eigenvalues --- 0.07314 0.08141 0.08477 0.09360 0.12491 Eigenvalues --- 0.14576 0.15291 0.15563 0.15959 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16008 Eigenvalues --- 0.16028 0.16108 0.16172 0.16803 0.17342 Eigenvalues --- 0.17915 0.18954 0.19929 0.21695 0.22012 Eigenvalues --- 0.22606 0.22711 0.23331 0.23748 0.24063 Eigenvalues --- 0.24157 0.24608 0.24742 0.24870 0.25001 Eigenvalues --- 0.25061 0.25707 0.25813 0.26078 0.26991 Eigenvalues --- 0.27270 0.28167 0.28816 0.29553 0.30501 Eigenvalues --- 0.32043 0.32796 0.34199 0.34429 0.34473 Eigenvalues --- 0.34492 0.34579 0.34832 0.34910 0.35241 Eigenvalues --- 0.35395 0.35403 0.35429 0.35480 0.35520 Eigenvalues --- 0.35541 0.35619 0.35709 0.35909 0.36021 Eigenvalues --- 0.36686 0.41338 0.41742 0.42334 0.42468 Eigenvalues --- 0.42814 0.44016 0.44867 0.45438 0.46290 Eigenvalues --- 0.46486 0.46665 0.47295 0.47441 0.47552 Eigenvalues --- 0.47841 0.48689 0.49175 0.50113 0.51894 Eigenvalues --- 0.53070 0.54198 0.55836 0.56608 0.61210 Eigenvalues --- 0.64173 0.66865 1.26021 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-2.35315536D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73669 0.26331 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 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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 0.000011 0.000004 NO Predicted change in Energy=-2.999351D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720589 2.572129 2 9 0 -3.568670 -1.110779 1.745522 3 9 0 -7.012476 -1.111385 -1.421981 4 8 0 -0.870877 0.268618 -1.268139 5 7 0 -2.116375 2.042202 0.709444 6 7 0 1.546302 -1.023604 0.239135 7 7 0 -1.807977 2.736008 -0.408262 8 7 0 -3.470224 3.763714 0.716434 9 7 0 8.641670 0.969542 -1.663920 10 6 0 -1.557700 -0.217216 -0.142853 11 6 0 -0.888938 -1.569577 0.262747 12 6 0 -1.426306 0.804082 1.011941 13 6 0 -3.036610 -0.461811 -0.473749 14 6 0 -0.805620 -2.526571 -0.929574 15 6 0 0.475066 -1.390091 0.874467 16 6 0 -3.968623 -0.892775 0.471573 17 6 0 -3.517895 -0.264003 -1.770260 18 6 0 2.648261 -0.974214 1.063733 19 6 0 -5.305126 -1.117970 0.185335 20 6 0 -4.850769 -0.476846 -2.109092 21 6 0 -3.108919 2.666778 1.363127 22 6 0 2.400801 -1.320537 2.369782 23 6 0 -5.723943 -0.900685 -1.119198 24 6 0 3.942810 -0.566296 0.498534 25 6 0 -2.650077 3.756346 -0.360002 26 6 0 5.123710 -0.597755 1.256071 27 6 0 4.007689 -0.131709 -0.833807 28 6 0 6.332112 -0.203707 0.705791 29 6 0 5.211367 0.264046 -1.395375 30 6 0 6.383510 0.231334 -0.627068 31 6 0 7.628226 0.638183 -1.199045 32 1 0 -1.532966 -2.012612 1.028656 33 1 0 -0.366510 1.026410 1.160727 34 1 0 -1.844480 0.412613 1.939191 35 1 0 -0.148433 -2.116444 -1.697661 36 1 0 -1.795881 -2.689948 -1.362415 37 1 0 -0.407197 -3.492168 -0.607309 38 1 0 -1.058945 1.225537 -1.330618 39 1 0 -2.811903 0.059087 -2.526916 40 1 0 -5.991247 -1.450686 0.954955 41 1 0 -5.211339 -0.319963 -3.119401 42 1 0 -3.524128 2.297222 2.290459 43 1 0 3.083844 -1.358023 3.206308 44 1 0 -2.663331 4.517480 -1.128081 45 1 0 5.106126 -0.939093 2.285844 46 1 0 3.095968 -0.108403 -1.420048 47 1 0 7.239303 -0.232938 1.299840 48 1 0 5.250618 0.600008 -2.426192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436910 0.000000 3 F 8.748962 4.678983 0.000000 4 O 4.617833 4.273519 6.296611 0.000000 5 N 5.082430 3.622693 6.201604 2.933888 0.000000 6 N 2.562503 5.332892 8.718928 3.128013 4.799537 7 N 5.939315 4.747272 6.551097 2.775888 1.351201 8 N 7.163242 4.982910 6.394292 4.786525 2.190105 9 N 9.353916 12.846962 15.793704 9.546544 11.068830 10 C 3.866020 2.899727 5.673649 1.405001 2.478609 11 C 2.834542 3.096785 6.367571 2.392257 3.840714 12 C 3.678918 2.965562 6.387354 2.407070 1.449359 13 C 5.018254 2.372638 4.138672 2.419706 2.918366 14 C 3.914630 4.098176 6.385160 2.816375 5.027737 15 C 1.750890 4.145907 7.836749 3.025498 4.303885 16 C 5.228889 1.352935 3.591432 3.737841 3.478720 17 C 6.258854 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255694 9.976343 4.400749 5.650313 19 C 6.534263 2.334420 2.344899 4.868036 4.519901 20 C 7.402941 4.111410 2.355364 4.135511 4.665475 21 C 5.965246 3.824596 6.104842 4.205183 1.342587 22 C 1.712817 6.005688 10.150419 5.144294 5.871083 23 C 7.495349 3.591094 1.340295 4.994166 5.001905 24 C 3.980067 7.633725 11.135699 5.195171 6.600187 25 C 7.080895 5.382002 6.622170 4.019267 2.089699 26 C 4.705557 8.721252 12.438762 6.561808 7.725737 27 C 4.975188 8.063047 11.079249 4.914195 6.679198 28 C 6.080283 9.996464 13.543608 7.483485 8.741914 29 C 6.293188 9.425732 12.301010 6.083577 7.828659 30 C 6.768106 10.318737 13.486557 7.282754 8.792813 31 C 8.193122 11.708963 14.746554 8.507415 10.028502 32 H 2.769297 2.339079 6.069833 3.304185 4.108988 33 H 3.283218 3.894020 7.443750 2.593843 2.073045 34 H 3.416217 2.308910 6.350452 3.354936 2.059554 35 H 4.380738 4.956298 6.942711 2.528821 5.192426 36 H 4.784359 3.910988 5.450529 3.101231 5.175766 37 H 3.818521 4.604535 7.068347 3.846454 5.940066 38 H 5.212969 4.606487 6.396412 0.977224 2.438638 39 H 6.468250 4.493885 4.498411 2.322930 3.858825 40 H 6.935521 2.570878 2.609188 5.840919 5.222563 41 H 8.358551 5.195308 2.598399 4.755334 5.460648 42 H 5.871169 3.451581 6.129387 4.880429 2.132232 43 H 2.447697 6.815495 11.109346 6.189221 6.696129 44 H 8.014996 6.383927 7.119379 4.613603 3.130920 45 H 4.437184 8.693302 12.674311 7.057898 7.971052 46 H 4.904182 7.446004 10.158081 3.987616 6.027301 47 H 6.780323 10.852719 14.535927 8.521801 9.646426 48 H 7.116508 9.905040 12.422591 6.238879 8.135399 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950666 2.254814 0.000000 9 N 7.611734 10.672029 12.655887 0.000000 10 C 3.229706 2.975671 4.499326 10.380231 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574082 2.427960 3.608926 10.418817 1.547212 13 C 4.671926 3.426350 4.411306 11.825714 1.535087 14 C 3.025943 5.382492 7.026887 10.100167 2.552973 15 C 1.298271 4.886959 6.492456 8.871567 2.557872 16 C 5.521371 4.313997 4.689483 12.924707 2.578071 17 C 5.500978 3.711997 4.733754 12.222437 2.548138 18 C 1.377212 5.982523 7.746253 6.865802 4.440608 19 C 6.852289 5.237896 5.242116 14.222889 3.868109 20 C 6.836346 4.740657 5.279380 13.577044 3.844191 21 C 6.045938 2.198878 1.323639 12.252346 3.604398 22 C 2.314734 6.472010 7.940536 7.775838 4.816678 23 C 7.397069 5.391266 5.495945 14.497079 4.333354 24 C 2.453501 6.693209 8.587755 5.395767 5.548769 25 C 6.388778 1.323839 1.353296 11.703420 4.126699 26 C 3.743442 7.869706 9.652426 4.833095 6.836888 27 C 2.829330 6.498220 8.573025 4.834834 5.608768 28 C 4.877907 8.726058 10.574797 3.510855 7.935333 29 C 4.214542 7.507075 9.595699 3.512382 6.900774 30 C 5.071859 8.568648 10.553615 2.592161 7.968593 31 C 6.466815 9.698873 11.688182 1.163175 9.285929 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951396 2.731717 4.162123 9.440825 2.159829 34 H 4.055898 3.303034 3.920211 11.101888 2.194045 35 H 2.795998 5.287998 7.172057 9.316134 2.830287 36 H 4.063478 5.509224 6.983895 11.064594 2.767393 37 H 3.259822 6.386861 7.986380 10.144224 3.502097 38 H 3.782865 1.921800 4.055494 9.709715 1.934187 39 H 5.274202 3.558436 4.967592 11.522067 2.707974 40 H 7.583498 6.073427 5.796759 15.061151 4.731064 41 H 7.578957 5.317152 5.866986 13.988821 4.713754 42 H 6.398834 3.228127 2.151990 12.861046 4.013758 43 H 3.358569 7.331857 8.682596 7.747652 5.836287 44 H 7.091819 2.103191 2.149762 11.860778 4.960892 45 H 4.107128 8.280664 9.906221 5.634146 7.129252 46 H 2.447845 5.758738 7.916610 5.654755 4.826975 47 H 5.844699 9.673962 11.445853 3.492344 8.914531 48 H 4.843762 7.645803 9.794805 3.495261 7.227356 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160083 3.103981 1.395712 3.825844 4.489545 17 C 3.570581 3.640905 1.397033 3.630758 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407132 2.451755 4.844866 5.827484 20 C 4.745079 4.807137 2.442487 4.685708 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583065 6.195847 4.756197 2.439111 23 C 5.072914 5.090940 2.798387 5.183566 6.530078 24 C 4.940441 5.564973 7.047592 5.331956 3.584022 25 C 5.644013 3.477888 4.237357 6.572783 6.146238 26 C 6.171149 6.702795 8.342756 6.607143 4.731101 27 C 5.219852 5.814705 7.061215 5.377033 4.120819 28 C 7.362436 7.829586 9.446210 7.682274 5.978373 29 C 6.582193 7.081349 8.330989 6.648958 5.506441 30 C 7.544770 8.000476 9.446831 7.705916 6.308196 31 C 8.919256 9.322045 10.745919 9.012106 7.718876 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829854 4.236489 3.124687 35 H 2.165782 4.183823 3.546454 1.090898 2.744482 36 H 2.172309 4.240566 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737247 3.781973 3.749279 39 H 3.759329 3.872777 2.130099 3.641744 4.947088 40 H 5.150421 5.091750 3.427674 5.621361 6.467097 41 H 5.628819 5.714712 3.427687 5.392107 7.030743 42 H 5.099801 2.874880 3.935833 6.405300 5.620930 43 H 4.948971 5.461812 7.197637 5.796460 3.499176 44 H 6.491158 4.460857 5.035953 7.287602 6.982773 45 H 6.358555 6.879982 8.610882 6.914314 4.862314 46 H 4.565775 5.215185 6.215214 4.616329 3.711691 47 H 8.302438 8.732186 10.430359 8.657472 6.875671 48 H 7.044972 7.512903 8.580072 6.978064 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823298 0.000000 19 C 1.385239 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768870 4.309855 6.818474 4.531538 4.997271 22 C 6.660011 7.299807 1.373659 8.012126 8.564893 23 C 2.368916 2.386607 8.652421 1.387236 1.386348 24 C 7.918212 7.803904 1.470274 9.269668 9.172499 25 C 4.903510 4.348004 7.244143 5.577243 5.081562 26 C 9.130881 9.162282 2.511288 10.496558 10.527543 27 C 8.118177 7.584778 2.481637 9.420185 8.956436 28 C 10.326413 10.156629 3.780551 11.684693 11.534946 29 C 9.439064 8.753250 3.761651 10.724049 10.114587 30 C 10.470782 9.979482 4.273668 11.794271 11.353719 31 C 11.816163 11.197154 5.702635 13.125250 12.561719 32 H 2.738029 3.851170 4.308382 3.967464 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893082 4.125306 4.782722 4.170704 5.120303 35 H 4.560350 3.845788 4.092858 5.579794 4.996951 36 H 3.363651 3.002812 5.346058 4.145050 3.845475 37 H 4.539227 4.631409 4.297476 5.500437 5.576096 38 H 4.025092 2.908341 4.931044 5.081357 4.228718 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927483 3.401013 1.084135 42 H 3.698919 4.800974 7.092639 4.389424 5.367632 43 H 7.578424 8.339428 2.219835 8.919569 9.591039 44 H 5.790815 4.899515 7.948318 6.361009 5.539906 45 H 9.254446 9.554133 2.745157 10.622537 10.893524 46 H 7.355400 6.624956 2.668191 8.612482 7.985058 47 H 11.257842 11.186768 4.656491 12.624900 12.563842 48 H 9.778540 8.835360 4.629256 11.008871 10.163571 21 22 23 24 25 21 C 0.000000 22 C 6.875250 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805586 2.539338 9.806884 0.000000 25 C 2.089705 7.664061 5.631427 7.930225 0.000000 26 C 8.856909 3.029357 11.108791 1.403345 9.055476 27 C 7.956392 3.776028 9.766137 1.402929 7.724462 28 C 9.889634 4.412639 12.213305 2.425529 9.874090 29 C 9.088983 4.958487 11.000630 2.426025 8.664321 30 C 9.999924 5.220286 12.170212 2.803607 9.700656 31 C 11.223467 6.625639 13.440793 4.232593 10.773600 32 H 4.948959 4.213325 4.838796 5.688319 6.037979 33 H 3.201965 3.824656 6.133012 4.641708 3.870380 34 H 2.648002 4.605609 5.111626 6.043713 4.137127 35 H 6.404070 4.865816 5.735765 4.895355 6.522056 36 H 6.152005 5.780721 4.323226 6.395749 6.579452 37 H 7.008177 4.632916 5.936800 5.357815 7.591616 38 H 3.679108 5.669682 5.131055 5.619075 3.143055 39 H 4.692622 7.283770 3.373841 7.427691 4.288523 40 H 5.042611 8.511472 2.162420 9.983784 6.325007 41 H 5.782201 9.438059 2.144950 9.846247 5.548931 42 H 1.081164 6.942569 5.166387 8.195480 3.149278 43 H 7.612270 1.080614 9.823251 2.949015 8.470725 44 H 3.135245 8.483097 6.222855 8.493041 1.081409 45 H 9.018907 2.733372 11.352804 2.164892 9.444910 46 H 7.344952 4.039225 8.860533 2.146571 7.005498 47 H 10.747003 5.073337 13.203915 3.408825 10.792094 48 H 9.408099 5.900111 11.153532 3.409494 8.755146 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428987 32 H 6.809176 6.140474 8.076870 7.519649 8.393289 33 H 5.726214 4.945000 6.825811 6.182845 7.027882 34 H 7.074120 6.498745 8.292031 7.805535 8.620810 35 H 6.231087 4.686018 7.171653 5.872441 7.023141 36 H 7.688595 6.364388 8.747751 7.604517 8.716482 37 H 6.514657 5.552946 7.612917 6.804297 7.744583 38 H 6.945544 5.268749 7.798553 6.343931 7.541456 39 H 8.815690 7.029215 9.702189 8.105261 9.391204 40 H 11.151701 10.242953 12.388794 11.574234 12.588351 41 H 11.226539 9.499992 12.161286 10.580459 11.872497 42 H 9.178015 8.508174 10.291321 9.696806 10.532861 43 H 2.922753 4.322021 4.258671 5.322871 5.301756 44 H 9.617059 8.136588 10.323309 8.953994 10.023343 45 H 1.085013 3.404505 2.130822 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344762 3.257870 0.000000 34 H 9.981561 2.609183 1.779648 0.000000 35 H 8.265169 3.059497 4.253877 4.743353 0.000000 36 H 9.995846 2.499026 4.713880 4.530878 1.776339 37 H 9.054170 2.476454 4.852336 4.878295 1.774386 38 H 8.707998 4.034412 2.593437 3.459705 3.483186 39 H 10.540156 4.309259 4.529279 4.583339 3.537608 40 H 13.946080 4.494159 6.149472 4.651482 6.451207 41 H 13.017690 5.796712 6.603376 6.120601 5.557131 42 H 11.802714 4.912387 3.586336 2.548795 6.839654 43 H 6.636519 5.146415 4.666355 5.387867 5.922139 44 H 10.998643 6.969315 4.764619 5.189278 7.117449 45 H 4.581839 6.841819 5.922739 7.089301 6.698123 46 H 4.598652 5.572180 4.465081 5.996996 3.825628 47 H 2.674798 8.955081 7.710623 9.129108 8.192146 48 H 2.675887 8.048525 6.678318 8.332592 6.087661 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153657 4.698821 2.421693 0.000000 40 H 4.950461 6.147351 6.059176 4.950865 0.000000 41 H 4.513223 6.281184 4.778147 2.500402 4.299670 42 H 6.418893 7.185358 4.509749 5.359442 4.681566 43 H 6.816082 5.593355 6.664921 8.344932 9.350639 44 H 7.263222 8.337614 3.667692 4.675048 7.143743 45 H 8.000811 6.729432 7.468100 9.319560 11.188595 46 H 5.531535 4.937872 4.364709 6.012998 9.487878 47 H 9.734426 8.528116 8.826515 10.759000 13.290948 48 H 7.849113 7.215616 6.434450 8.081274 11.917089 41 42 43 44 45 41 H 0.000000 42 H 6.242029 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818810 4.166165 9.291851 0.000000 45 H 11.664050 9.217106 2.261057 10.089278 0.000000 46 H 8.481975 7.961191 4.792168 7.392804 4.297024 47 H 13.211955 11.101103 4.708320 11.248264 2.453835 48 H 10.525180 10.105617 6.344592 8.925372 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800775175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2290. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2313 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2290. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 3327 556. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.79D-09 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000386 -0.000002113 -0.000001618 2 9 0.000000363 -0.000001722 -0.000000406 3 9 -0.000000228 0.000001076 0.000000230 4 8 -0.000000143 0.000001083 0.000000392 5 7 -0.000000011 -0.000000710 0.000002357 6 7 0.000000167 -0.000000108 -0.000001151 7 7 -0.000000059 0.000000193 0.000002717 8 7 -0.000000106 -0.000000851 0.000004092 9 7 -0.000000292 0.000001811 -0.000000470 10 6 0.000000010 0.000000057 0.000000159 11 6 0.000000050 -0.000000307 -0.000001195 12 6 0.000000147 -0.000001014 0.000001049 13 6 -0.000000160 0.000000307 0.000000142 14 6 -0.000000097 0.000000788 -0.000002183 15 6 0.000000195 -0.000000999 -0.000001230 16 6 0.000000095 -0.000000605 -0.000000045 17 6 -0.000000267 0.000001507 0.000000459 18 6 0.000000112 -0.000000770 -0.000001257 19 6 0.000000146 -0.000000346 -0.000000000 20 6 -0.000000372 0.000001782 0.000000459 21 6 0.000000178 -0.000001278 0.000003103 22 6 0.000000550 -0.000002372 -0.000001584 23 6 -0.000000153 0.000000870 0.000000144 24 6 0.000000069 -0.000000327 -0.000001099 25 6 -0.000000134 0.000000243 0.000004301 26 6 0.000000212 -0.000001059 -0.000001285 27 6 -0.000000190 0.000000864 -0.000000738 28 6 0.000000124 -0.000000535 -0.000000964 29 6 -0.000000387 0.000001419 -0.000000613 30 6 -0.000000141 0.000000771 -0.000000785 31 6 -0.000000046 0.000001349 -0.000000698 32 1 0.000000224 -0.000001013 -0.000001532 33 1 0.000000156 -0.000001100 0.000001112 34 1 0.000000303 -0.000001863 0.000000780 35 1 -0.000000217 0.000001557 -0.000001850 36 1 -0.000000131 0.000001201 -0.000002097 37 1 -0.000000008 0.000000549 -0.000003070 38 1 -0.000000232 0.000001240 0.000001370 39 1 -0.000000419 0.000002223 0.000000630 40 1 0.000000193 -0.000001092 -0.000000257 41 1 -0.000000527 0.000002715 0.000000647 42 1 0.000000305 -0.000002225 0.000002795 43 1 0.000000593 -0.000002925 -0.000001713 44 1 -0.000000309 0.000000906 0.000004714 45 1 0.000000413 -0.000001970 -0.000001666 46 1 -0.000000200 0.000001387 -0.000000526 47 1 0.000000259 -0.000000989 -0.000001336 48 1 -0.000000421 0.000002396 -0.000000284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004714 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000216 RMS 0.000000047 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 28 DE= -2.36D-11 DEPred=-3.00D-12 R= 7.88D+00 Trust test= 7.88D+00 RLast= 2.90D-05 DXMaxT set to 1.65D-01 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00258 0.00276 0.00347 0.00525 Eigenvalues --- 0.00669 0.00975 0.01330 0.01439 0.01491 Eigenvalues --- 0.01795 0.01889 0.01959 0.02050 0.02062 Eigenvalues --- 0.02125 0.02132 0.02160 0.02161 0.02172 Eigenvalues --- 0.02173 0.02190 0.02202 0.02208 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02460 Eigenvalues --- 0.02506 0.02580 0.02700 0.02899 0.03891 Eigenvalues --- 0.04822 0.04920 0.05445 0.05599 0.05683 Eigenvalues --- 0.05760 0.05829 0.06129 0.06660 0.06959 Eigenvalues --- 0.07328 0.08211 0.08479 0.09353 0.12524 Eigenvalues --- 0.14615 0.15465 0.15560 0.15958 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16030 0.16105 0.16171 0.16795 0.17334 Eigenvalues --- 0.17955 0.18950 0.19805 0.21903 0.22060 Eigenvalues --- 0.22692 0.22741 0.23338 0.23860 0.24064 Eigenvalues --- 0.24195 0.24615 0.24739 0.24869 0.25002 Eigenvalues --- 0.25062 0.25713 0.25822 0.26204 0.26981 Eigenvalues --- 0.27336 0.28122 0.28921 0.29571 0.30608 Eigenvalues --- 0.32107 0.32752 0.34191 0.34430 0.34476 Eigenvalues --- 0.34489 0.34569 0.34812 0.34946 0.35280 Eigenvalues --- 0.35396 0.35406 0.35433 0.35483 0.35526 Eigenvalues --- 0.35547 0.35620 0.35695 0.35921 0.36024 Eigenvalues --- 0.36623 0.41364 0.41847 0.42326 0.42399 Eigenvalues --- 0.42822 0.44125 0.44874 0.45437 0.46318 Eigenvalues --- 0.46529 0.46667 0.47331 0.47444 0.47560 Eigenvalues --- 0.47901 0.48682 0.49188 0.50047 0.51913 Eigenvalues --- 0.53076 0.54239 0.55866 0.56644 0.61226 Eigenvalues --- 0.64066 0.66588 1.26123 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-2.86095944D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.33084890D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002768 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-6.810802D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720594 2.572121 2 9 0 -3.568664 -1.110787 1.745517 3 9 0 -7.012480 -1.111378 -1.421976 4 8 0 -0.870879 0.268623 -1.268141 5 7 0 -2.116373 2.042199 0.709452 6 7 0 1.546302 -1.023603 0.239130 7 7 0 -1.807977 2.736010 -0.408252 8 7 0 -3.470219 3.763713 0.716454 9 7 0 8.641674 0.969536 -1.663917 10 6 0 -1.557700 -0.217216 -0.142857 11 6 0 -0.888939 -1.569578 0.262736 12 6 0 -1.426304 0.804077 1.011942 13 6 0 -3.036611 -0.461809 -0.473752 14 6 0 -0.805620 -2.526567 -0.929588 15 6 0 0.475065 -1.390094 0.874458 16 6 0 -3.968621 -0.892778 0.471571 17 6 0 -3.517899 -0.263995 -1.770260 18 6 0 2.648259 -0.974215 1.063730 19 6 0 -5.305125 -1.117971 0.185335 20 6 0 -4.850774 -0.476836 -2.109089 21 6 0 -3.108914 2.666774 1.363141 22 6 0 2.400799 -1.320546 2.369777 23 6 0 -5.723945 -0.900679 -1.119195 24 6 0 3.942809 -0.566295 0.498534 25 6 0 -2.650074 3.756349 -0.359984 26 6 0 5.123700 -0.597703 1.256088 27 6 0 4.007699 -0.131759 -0.833824 28 6 0 6.332102 -0.203658 0.705809 29 6 0 5.211378 0.263994 -1.395391 30 6 0 6.383512 0.231331 -0.627067 31 6 0 7.628229 0.638179 -1.199043 32 1 0 -1.532966 -2.012617 1.028644 33 1 0 -0.366509 1.026404 1.160728 34 1 0 -1.844478 0.412604 1.939190 35 1 0 -0.148432 -2.116437 -1.697673 36 1 0 -1.795881 -2.689941 -1.362432 37 1 0 -0.407199 -3.492166 -0.607328 38 1 0 -1.058945 1.225542 -1.330617 39 1 0 -2.811909 0.059099 -2.526916 40 1 0 -5.991244 -1.450690 0.954956 41 1 0 -5.211347 -0.319948 -3.119397 42 1 0 -3.524121 2.297214 2.290473 43 1 0 3.083841 -1.358041 3.206302 44 1 0 -2.663329 4.517487 -1.128059 45 1 0 5.106107 -0.938997 2.285875 46 1 0 3.095985 -0.108490 -1.420078 47 1 0 7.239285 -0.232848 1.299872 48 1 0 5.250637 0.599916 -2.426221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748956 4.678983 0.000000 4 O 4.617832 4.273519 6.296613 0.000000 5 N 5.082422 3.622692 6.201603 2.933889 0.000000 6 N 2.562503 5.332887 8.718929 3.128015 4.799535 7 N 5.939308 4.747272 6.551097 2.775889 1.351201 8 N 7.163232 4.982913 6.394295 4.786527 2.190105 9 N 9.353917 12.846959 15.793710 9.546548 11.068833 10 C 3.866017 2.899725 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392258 3.840714 12 C 3.678911 2.965560 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419707 2.918366 14 C 3.914632 4.098174 6.385163 2.816374 5.027737 15 C 1.750890 4.145902 7.836748 3.025498 4.303884 16 C 5.228882 1.352935 3.591432 3.737842 3.478720 17 C 6.258852 3.616673 3.612679 2.746366 3.664938 18 C 2.538598 6.255687 9.976343 4.400750 5.650309 19 C 6.534256 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135513 4.665475 21 C 5.965236 3.824598 6.104845 4.205185 1.342587 22 C 1.712817 6.005680 10.150416 5.144296 5.871079 23 C 7.495343 3.591094 1.340295 4.994168 5.001905 24 C 3.980068 7.633719 11.135700 5.195172 6.600183 25 C 7.080887 5.382004 6.622173 4.019268 2.089699 26 C 4.705557 8.721238 12.438760 6.561800 7.725707 27 C 4.975189 8.063051 11.079256 4.914210 6.679226 28 C 6.080284 9.996453 13.543607 7.483479 8.741889 29 C 6.293189 9.425735 12.301018 6.083589 7.828685 30 C 6.768107 10.318733 13.486561 7.282757 8.792813 31 C 8.193124 11.708960 14.746559 8.507419 10.028505 32 H 2.769297 2.339075 6.069830 3.304185 4.108987 33 H 3.283210 3.894017 7.443749 2.593844 2.073045 34 H 3.416208 2.308906 6.350449 3.354936 2.059554 35 H 4.380739 4.956297 6.942716 2.528821 5.192426 36 H 4.784360 3.910989 5.450533 3.101229 5.175766 37 H 3.818526 4.604532 7.068348 3.846454 5.940066 38 H 5.212966 4.606488 6.396414 0.977224 2.438640 39 H 6.468249 4.493885 4.498411 2.322932 3.858826 40 H 6.935513 2.570878 2.609188 5.840919 5.222563 41 H 8.358549 5.195308 2.598399 4.755337 5.460648 42 H 5.871158 3.451584 6.129390 4.880431 2.132232 43 H 2.447697 6.815486 11.109342 6.189223 6.696127 44 H 8.014989 6.383928 7.119383 4.613604 3.130920 45 H 4.437184 8.693282 12.674305 7.057885 7.971001 46 H 4.904183 7.446016 10.158093 3.987644 6.027358 47 H 6.780323 10.852703 14.535924 8.521791 9.646387 48 H 7.116508 9.905048 12.422603 6.238899 8.135445 6 7 8 9 10 6 N 0.000000 7 N 5.079860 0.000000 8 N 6.950663 2.254814 0.000000 9 N 7.611734 10.672035 12.655889 0.000000 10 C 3.229706 2.975670 4.499327 10.380233 0.000000 11 C 2.495805 4.453419 5.942463 10.049461 1.562252 12 C 3.574079 2.427960 3.608926 10.418819 1.547212 13 C 4.671927 3.426350 4.411308 11.825717 1.535088 14 C 3.025944 5.382492 7.026888 10.100166 2.552973 15 C 1.298271 4.886958 6.492454 8.871567 2.557872 16 C 5.521369 4.313997 4.689486 12.924708 2.578070 17 C 5.500981 3.711997 4.733757 12.222444 2.548138 18 C 1.377212 5.982519 7.746246 6.865803 4.440607 19 C 6.852288 5.237896 5.242119 14.222891 3.868109 20 C 6.836349 4.740658 5.279383 13.577051 3.844191 21 C 6.045934 2.198878 1.323639 12.252347 3.604399 22 C 2.314734 6.472007 7.940529 7.775840 4.816677 23 C 7.397070 5.391266 5.495949 14.497084 4.333354 24 C 2.453501 6.693207 8.587749 5.395767 5.548769 25 C 6.388775 1.323839 1.353296 11.703424 4.126699 26 C 3.743444 7.869677 9.652388 4.833095 6.836879 27 C 2.829327 6.498253 8.573058 4.834835 5.608779 28 C 4.877908 8.726034 10.574764 3.510855 7.935326 29 C 4.214540 7.507106 9.595730 3.512382 6.900784 30 C 5.071859 8.568651 10.553614 2.592162 7.968594 31 C 6.466815 9.698878 11.688184 1.163175 9.285931 32 H 3.329170 4.968879 6.100525 10.939215 2.143943 33 H 2.951392 2.731717 4.162122 9.440827 2.159829 34 H 4.055894 3.303034 3.920210 11.101889 2.194045 35 H 2.796000 5.287999 7.172060 9.316133 2.830288 36 H 4.063479 5.509223 6.983897 11.064593 2.767392 37 H 3.259825 6.386860 7.986381 10.144223 3.502097 38 H 3.782865 1.921800 4.055497 9.709719 1.934187 39 H 5.274207 3.558436 4.967594 11.522076 2.707975 40 H 7.583496 6.073427 5.796763 15.061151 4.731064 41 H 7.578961 5.317152 5.866990 13.988831 4.713754 42 H 6.398830 3.228127 2.151990 12.861045 4.013759 43 H 3.358569 7.331857 8.682592 7.747655 5.836287 44 H 7.091817 2.103190 2.149762 11.860784 4.960892 45 H 4.107132 8.280613 9.906156 5.634145 7.129238 46 H 2.447840 5.758803 7.916676 5.654756 4.826997 47 H 5.844701 9.673922 11.445801 3.492344 8.914520 48 H 4.843759 7.645857 9.794863 3.495262 7.227372 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073814 0.000000 15 C 1.505631 2.906629 3.874435 2.487229 0.000000 16 C 3.160081 3.103980 1.395712 3.825845 4.489542 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446017 5.911358 4.279298 2.220710 19 C 4.439892 4.407130 2.451755 4.844867 5.827481 20 C 4.745079 4.807137 2.442487 4.685711 6.172532 21 C 4.907735 2.534592 3.628696 6.126382 5.435246 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072913 5.090939 2.798387 5.183568 6.530077 24 C 4.940442 5.564969 7.047592 5.331958 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171152 6.702772 8.342750 6.607158 4.731103 27 C 5.219850 5.814726 7.061224 5.377018 4.120818 28 C 7.362438 7.829567 9.446205 7.682286 5.978375 29 C 6.582191 7.081367 8.330998 6.648945 5.506440 30 C 7.544770 8.000476 9.446833 7.705916 6.308196 31 C 8.919257 9.322046 10.745921 9.012105 7.718877 32 H 1.094381 2.818763 2.631187 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145580 2.574812 34 H 2.766332 1.089913 2.829852 4.236488 3.124684 35 H 2.165782 4.183822 3.546457 1.090898 2.744482 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164586 4.703011 4.014314 1.093149 2.718968 38 H 3.221859 2.408353 2.737249 3.781973 3.749279 39 H 3.759330 3.872778 2.130098 3.641746 4.947091 40 H 5.150419 5.091748 3.427674 5.621362 6.467094 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935836 6.405302 5.620928 43 H 4.948970 5.461811 7.197635 5.796460 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358561 6.879943 8.610871 6.914340 4.862318 46 H 4.565771 5.215228 6.215231 4.616297 3.711688 47 H 8.302441 8.732157 10.430350 8.657491 6.875673 48 H 7.044969 7.512935 8.580085 6.978041 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643823 6.823300 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758805 1.391640 8.157798 2.425257 0.000000 21 C 3.768873 4.309858 6.818467 4.531541 4.997274 22 C 6.660006 7.299807 1.373659 8.012121 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918210 7.803908 1.470274 9.269667 9.172502 25 C 4.903512 4.348007 7.244138 5.577246 5.081566 26 C 9.130873 9.162280 2.511288 10.496551 10.527542 27 C 8.118183 7.584790 2.481637 9.420191 8.956446 28 C 10.326406 10.156628 3.780551 11.684688 11.534947 29 C 9.439070 8.753261 3.761651 10.724055 10.114598 30 C 10.470782 9.979488 4.273669 11.794271 11.353724 31 C 11.816163 11.197160 5.702636 13.125251 12.561726 32 H 2.738026 3.851169 4.308382 3.967460 4.817867 33 H 4.139252 4.493003 3.619490 5.471715 5.749788 34 H 2.893080 4.125305 4.782717 4.170701 5.120301 35 H 4.560352 3.845793 4.092859 5.579797 4.996956 36 H 3.363653 3.002813 5.346060 4.145053 3.845478 37 H 4.539226 4.631410 4.297480 5.500436 5.576098 38 H 4.025093 2.908344 4.931043 5.081359 4.228721 39 H 3.351862 1.084131 6.616186 3.867548 2.149133 40 H 2.153121 3.866843 8.653316 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698923 4.800977 7.092631 4.389427 5.367635 43 H 7.578419 8.339429 2.219835 8.919564 9.591038 44 H 5.790817 4.899518 7.948314 6.361012 5.539909 45 H 9.254433 9.554127 2.745159 10.622526 10.893520 46 H 7.355413 6.624974 2.668190 8.612494 7.985073 47 H 11.257831 11.186765 4.656491 12.624891 12.563840 48 H 9.778550 8.835375 4.629256 11.008881 10.163585 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072189 8.852157 0.000000 24 C 7.805580 2.539338 9.806885 0.000000 25 C 2.089705 7.664057 5.631430 7.930221 0.000000 26 C 8.856873 3.029356 11.108788 1.403345 9.055441 27 C 7.956420 3.776030 9.766145 1.402929 7.724497 28 C 9.889603 4.412639 12.213303 2.425529 9.874060 29 C 9.089010 4.958489 11.000638 2.426025 8.664354 30 C 9.999923 5.220287 12.170216 2.803607 9.700657 31 C 11.223468 6.625640 13.440797 4.232594 10.773603 32 H 4.948960 4.213325 4.838794 5.688319 6.037979 33 H 3.201964 3.824652 6.133011 4.641703 3.870379 34 H 2.648002 4.605604 5.111624 6.043709 4.137127 35 H 6.404072 4.865816 5.735770 4.895356 6.522058 36 H 6.152007 5.780721 4.323229 6.395750 6.579453 37 H 7.008178 4.632918 5.936801 5.357818 7.591617 38 H 3.679110 5.669683 5.131057 5.619076 3.143056 39 H 4.692625 7.283773 3.373841 7.427697 4.288525 40 H 5.042614 8.511465 2.162420 9.983781 6.325009 41 H 5.782203 9.438060 2.144950 9.846252 5.548935 42 H 1.081164 6.942561 5.166390 8.195472 3.149278 43 H 7.612265 1.080614 9.823248 2.949016 8.470723 44 H 3.135245 8.483093 6.222859 8.493038 1.081409 45 H 9.018846 2.733370 11.352797 2.164892 9.444850 46 H 7.345010 4.039228 8.860546 2.146571 7.005568 47 H 10.746955 5.073336 13.203910 3.408825 10.792045 48 H 9.408148 5.900114 11.153545 3.409494 8.755206 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726186 4.945025 6.825789 6.182866 7.027882 34 H 7.074097 6.498762 8.292013 7.805550 8.620809 35 H 6.231102 4.686001 7.171665 5.872426 7.023140 36 H 7.688608 6.364374 8.747762 7.604504 8.716481 37 H 6.514681 5.552923 7.612936 6.804277 7.744583 38 H 6.945528 5.268772 7.798540 6.343951 7.541459 39 H 8.815691 7.029228 9.702191 8.105274 9.391212 40 H 11.151692 10.242957 12.388786 11.574239 12.588350 41 H 11.226540 9.500004 12.161289 10.580471 11.872504 42 H 9.177979 8.508199 10.291290 9.696830 10.532858 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617024 8.136626 10.323278 8.954031 10.023345 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344763 3.257870 0.000000 34 H 9.981561 2.609182 1.779648 0.000000 35 H 8.265167 3.059497 4.253876 4.743352 0.000000 36 H 9.995845 2.499027 4.713879 4.530877 1.776339 37 H 9.054169 2.476453 4.852334 4.878294 1.774386 38 H 8.708002 4.034412 2.593438 3.459706 3.483186 39 H 10.540165 4.309258 4.529280 4.583339 3.537614 40 H 13.946079 4.494155 6.149470 4.651478 6.451210 41 H 13.017699 5.796711 6.603377 6.120599 5.557138 42 H 11.802713 4.912388 3.586335 2.548795 6.839656 43 H 6.636522 5.146414 4.666354 5.387864 5.922138 44 H 10.998647 6.969314 4.764618 5.189277 7.117451 45 H 4.581839 6.841826 5.922692 7.089262 6.698149 46 H 4.598653 5.572175 4.465132 5.997032 3.825591 47 H 2.674798 8.955085 7.710589 9.129079 8.192164 48 H 2.675887 8.048521 6.678354 8.332619 6.087635 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153657 4.698823 2.421695 0.000000 40 H 4.950464 6.147350 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418897 7.185358 4.509752 5.359444 4.681569 43 H 6.816082 5.593355 6.664924 8.344935 9.350631 44 H 7.263223 8.337615 3.667694 4.675051 7.143746 45 H 8.000836 6.729475 7.468073 9.319557 11.188582 46 H 5.531506 4.937826 4.364755 6.013019 9.487888 47 H 9.734444 8.528146 8.826494 10.758999 13.290937 48 H 7.849090 7.215581 6.434484 8.081292 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242031 0.000000 43 H 10.483427 7.606891 0.000000 44 H 5.818814 4.166165 9.291850 0.000000 45 H 11.664049 9.217045 2.261049 10.089217 0.000000 46 H 8.481991 7.961244 4.792172 7.392877 4.297025 47 H 13.211956 11.101055 4.708318 11.248213 2.453834 48 H 10.525196 10.105661 6.344597 8.925438 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801403369 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1275. Iteration 1 A*A^-1 deviation from orthogonality is 3.56D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1275. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000002655 -0.000001744 2 9 0.000000306 -0.000001780 -0.000000218 3 9 -0.000000139 0.000001088 0.000000252 4 8 -0.000000332 0.000001100 0.000000445 5 7 0.000000134 -0.000000693 0.000002212 6 7 0.000000071 -0.000000354 -0.000001210 7 7 -0.000000189 0.000000247 0.000003196 8 7 -0.000000084 -0.000000472 0.000004225 9 7 -0.000000315 0.000001791 -0.000000470 10 6 0.000000035 0.000000118 0.000000290 11 6 0.000000136 -0.000000335 -0.000001205 12 6 0.000000102 -0.000000830 0.000001067 13 6 0.000000047 0.000000358 0.000000004 14 6 -0.000000049 0.000000811 -0.000002123 15 6 0.000000117 -0.000000555 -0.000001169 16 6 -0.000000035 -0.000000590 -0.000000127 17 6 -0.000000329 0.000001515 0.000000398 18 6 0.000000145 -0.000001062 -0.000001290 19 6 0.000000046 -0.000000356 -0.000000069 20 6 -0.000000377 0.000001764 0.000000521 21 6 0.000000281 -0.000001673 0.000002991 22 6 0.000000409 -0.000001901 -0.000001425 23 6 -0.000000126 0.000000869 0.000000145 24 6 0.000000146 -0.000000380 -0.000001104 25 6 -0.000000167 0.000000091 0.000003848 26 6 0.000000351 -0.000001012 -0.000001307 27 6 -0.000000118 0.000000918 -0.000000807 28 6 0.000000135 -0.000000475 -0.000001244 29 6 -0.000000148 0.000001462 -0.000000497 30 6 -0.000000133 0.000000755 -0.000000765 31 6 -0.000000331 0.000001277 -0.000000550 32 1 0.000000276 -0.000001032 -0.000001557 33 1 0.000000117 -0.000001119 0.000001093 34 1 0.000000347 -0.000001863 0.000000750 35 1 -0.000000216 0.000001548 -0.000001867 36 1 -0.000000144 0.000001197 -0.000002104 37 1 -0.000000004 0.000000537 -0.000003089 38 1 -0.000000254 0.000001160 0.000001413 39 1 -0.000000406 0.000002243 0.000000616 40 1 0.000000209 -0.000001088 -0.000000259 41 1 -0.000000502 0.000002710 0.000000670 42 1 0.000000284 -0.000002228 0.000002817 43 1 0.000000585 -0.000002875 -0.000001686 44 1 -0.000000343 0.000000989 0.000004703 45 1 0.000000401 -0.000001996 -0.000001645 46 1 -0.000000239 0.000001402 -0.000000535 47 1 0.000000200 -0.000001019 -0.000001356 48 1 -0.000000441 0.000002395 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004703 RMS 0.000001284 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 0.000000051 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 29 DE= 7.64D-11 DEPred=-6.81D-12 R=-1.12D+01 Trust test=-1.12D+01 RLast= 1.00D-04 DXMaxT set to 8.26D-02 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00081 0.00261 0.00275 0.00354 0.00522 Eigenvalues --- 0.00657 0.00974 0.01326 0.01453 0.01493 Eigenvalues --- 0.01795 0.01889 0.01955 0.02049 0.02062 Eigenvalues --- 0.02125 0.02132 0.02156 0.02161 0.02173 Eigenvalues --- 0.02173 0.02190 0.02202 0.02208 0.02230 Eigenvalues --- 0.02239 0.02260 0.02268 0.02285 0.02463 Eigenvalues --- 0.02505 0.02586 0.02723 0.02902 0.03885 Eigenvalues --- 0.04820 0.04919 0.05450 0.05599 0.05680 Eigenvalues --- 0.05750 0.05837 0.06131 0.06679 0.06978 Eigenvalues --- 0.07337 0.08187 0.08476 0.09348 0.12502 Eigenvalues --- 0.14585 0.15369 0.15549 0.15958 0.15996 Eigenvalues --- 0.16000 0.16002 0.16003 0.16004 0.16009 Eigenvalues --- 0.16029 0.16103 0.16164 0.16805 0.17317 Eigenvalues --- 0.17914 0.18951 0.19941 0.21755 0.22032 Eigenvalues --- 0.22644 0.22721 0.23336 0.23785 0.24060 Eigenvalues --- 0.24165 0.24607 0.24756 0.24875 0.25002 Eigenvalues --- 0.25058 0.25707 0.25820 0.26096 0.26987 Eigenvalues --- 0.27349 0.28192 0.28881 0.29562 0.30542 Eigenvalues --- 0.32055 0.32815 0.34163 0.34430 0.34480 Eigenvalues --- 0.34488 0.34567 0.34818 0.34934 0.35252 Eigenvalues --- 0.35397 0.35411 0.35439 0.35483 0.35523 Eigenvalues --- 0.35544 0.35621 0.35712 0.35920 0.36027 Eigenvalues --- 0.36558 0.41342 0.41781 0.42343 0.42482 Eigenvalues --- 0.42822 0.43998 0.44867 0.45457 0.46302 Eigenvalues --- 0.46538 0.46657 0.47329 0.47447 0.47557 Eigenvalues --- 0.47913 0.48725 0.49131 0.50010 0.51937 Eigenvalues --- 0.53060 0.54079 0.55820 0.56634 0.61290 Eigenvalues --- 0.63950 0.66449 1.26150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 29 28 27 26 25 24 23 22 21 20 RFO step: Lambda=-3.85433270D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.07495768D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004873 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 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2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10996 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 -0.00001 -0.00001 -0.00426 D4 3.13342 -0.00000 0.00000 -0.00001 -0.00001 3.13341 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 -0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 -0.00000 -0.00000 -0.98591 D11 1.09986 -0.00000 0.00000 -0.00001 -0.00001 1.09985 D12 -3.12375 0.00000 0.00000 -0.00001 -0.00001 -3.12375 D13 2.11949 -0.00000 0.00000 -0.00001 -0.00001 2.11948 D14 -2.07793 -0.00000 0.00000 -0.00001 -0.00001 -2.07794 D15 -0.01835 -0.00000 0.00000 -0.00001 -0.00001 -0.01836 D16 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 0.00000 0.00000 0.00001 0.00001 0.03548 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 0.00000 0.00000 -0.00000 -0.00000 -0.91569 D31 1.25266 -0.00000 0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 0.00000 0.00000 -0.00000 -0.00000 -2.98203 D33 -2.98591 0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81756 -0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 0.00000 0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 -0.00001 -0.00001 -2.93432 D38 -0.88582 -0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16052 -0.00000 0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 -0.00000 0.00000 -0.00000 -0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 -0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 -0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 -0.00000 0.00000 -0.00000 -0.00000 -0.98340 D53 2.16437 -0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 0.00000 0.00000 -0.00000 -0.00000 1.12673 D55 -0.97580 0.00000 0.00000 -0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 -0.00000 -0.00000 -3.06492 D57 -1.07080 -0.00000 0.00000 -0.00000 -0.00000 -1.07081 D58 3.10985 -0.00000 0.00000 -0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 0.00000 -0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 0.00000 -0.00000 -0.00000 -3.11796 D61 1.06270 0.00000 0.00000 -0.00000 -0.00000 1.06269 D62 -1.02642 0.00000 0.00000 -0.00000 -0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00000 0.00000 1.93530 D64 -1.23683 0.00000 0.00000 -0.00001 -0.00001 -1.23683 D65 -2.16755 0.00000 0.00000 -0.00000 -0.00000 -2.16755 D66 0.94350 -0.00000 0.00000 -0.00001 -0.00001 0.94349 D67 -0.10284 0.00000 0.00000 -0.00000 -0.00000 -0.10284 D68 3.00822 -0.00000 0.00000 -0.00001 -0.00001 3.00821 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 0.00000 0.00000 0.00000 0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 -0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 0.00001 0.00001 0.00142 D86 -3.13584 0.00000 0.00000 0.00001 0.00001 -3.13583 D87 3.13891 0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00166 -0.00000 0.00000 0.00001 0.00001 0.00166 D89 -3.05098 0.00000 0.00000 0.00008 0.00008 -3.05089 D90 0.09122 0.00000 0.00000 0.00008 0.00008 0.09130 D91 0.09487 0.00000 0.00000 0.00009 0.00009 0.09496 D92 -3.04612 0.00000 0.00000 0.00009 0.00009 -3.04603 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13678 D102 0.01185 0.00000 0.00000 0.00001 0.00001 0.01186 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13033 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00001 -0.00001 3.13249 D112 -0.00575 -0.00000 0.00000 -0.00001 -0.00001 -0.00576 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000319 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.738306D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747698 -1.720569 2.572140 2 9 0 -3.568675 -1.110776 1.745523 3 9 0 -7.012471 -1.111396 -1.421991 4 8 0 -0.870876 0.268618 -1.268133 5 7 0 -2.116380 2.042205 0.709442 6 7 0 1.546303 -1.023602 0.239139 7 7 0 -1.807977 2.736011 -0.408263 8 7 0 -3.470235 3.763712 0.716420 9 7 0 8.641671 0.969535 -1.663927 10 6 0 -1.557700 -0.217215 -0.142848 11 6 0 -0.888938 -1.569573 0.262755 12 6 0 -1.426310 0.804087 1.011944 13 6 0 -3.036609 -0.461812 -0.473748 14 6 0 -0.805618 -2.526570 -0.929562 15 6 0 0.475066 -1.390083 0.874475 16 6 0 -3.968624 -0.892776 0.471572 17 6 0 -3.517891 -0.264008 -1.770260 18 6 0 2.648262 -0.974209 1.063736 19 6 0 -5.305126 -1.117974 0.185331 20 6 0 -4.850763 -0.476855 -2.109095 21 6 0 -3.108931 2.666779 1.363117 22 6 0 2.400804 -1.320522 2.369788 23 6 0 -5.723939 -0.900693 -1.119204 24 6 0 3.942811 -0.566296 0.498534 25 6 0 -2.650081 3.756346 -0.360011 26 6 0 5.123720 -0.597795 1.256057 27 6 0 4.007683 -0.131674 -0.833796 28 6 0 6.332121 -0.203749 0.705775 29 6 0 5.211360 0.264080 -1.395366 30 6 0 6.383511 0.231330 -0.627072 31 6 0 7.628227 0.638177 -1.199051 32 1 0 -1.532965 -2.012608 1.028666 33 1 0 -0.366515 1.026417 1.160731 34 1 0 -1.844485 0.412621 1.939194 35 1 0 -0.148432 -2.116443 -1.697652 36 1 0 -1.795878 -2.689951 -1.362403 37 1 0 -0.407191 -3.492166 -0.607296 38 1 0 -1.058943 1.225537 -1.330615 39 1 0 -2.811897 0.059082 -2.526915 40 1 0 -5.991248 -1.450689 0.954949 41 1 0 -5.211330 -0.319974 -3.119406 42 1 0 -3.524145 2.297222 2.290447 43 1 0 3.083847 -1.358000 3.206314 44 1 0 -2.663332 4.517478 -1.128091 45 1 0 5.106141 -0.939166 2.285819 46 1 0 3.095955 -0.108338 -1.420027 47 1 0 7.239318 -0.233011 1.299813 48 1 0 5.250605 0.600071 -2.426173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436915 0.000000 3 F 8.748965 4.678982 0.000000 4 O 4.617829 4.273519 6.296610 0.000000 5 N 5.082426 3.622694 6.201606 2.933887 0.000000 6 N 2.562503 5.332897 8.718926 3.128012 4.799542 7 N 5.939308 4.747275 6.551102 2.775889 1.351201 8 N 7.163239 4.982909 6.394288 4.786523 2.190105 9 N 9.353915 12.846968 15.793700 9.546543 11.068838 10 C 3.866018 2.899727 5.673649 1.405001 2.478608 11 C 2.834543 3.096786 6.367571 2.392257 3.840714 12 C 3.678914 2.965563 6.387355 2.407070 1.449358 13 C 5.018255 2.372638 4.138672 2.419705 2.918366 14 C 3.914632 4.098175 6.385157 2.816375 5.027737 15 C 1.750890 4.145911 7.836749 3.025495 4.303886 16 C 5.228893 1.352935 3.591432 3.737841 3.478721 17 C 6.258854 3.616673 3.612679 2.746363 3.664938 18 C 2.538598 6.255700 9.976343 4.400747 5.650318 19 C 6.534268 2.334420 2.344899 4.868035 4.519903 20 C 7.402942 4.111410 2.355364 4.135510 4.665476 21 C 5.965245 3.824593 6.104838 4.205180 1.342587 22 C 1.712817 6.005695 10.150422 5.144291 5.871084 23 C 7.495352 3.591094 1.340295 4.994165 5.001907 24 C 3.980067 7.633732 11.135697 5.195169 6.600194 25 C 7.080890 5.382003 6.622172 4.019265 2.089699 26 C 4.705556 8.721264 12.438764 6.561813 7.725764 27 C 4.975187 8.063047 11.079242 4.914185 6.679182 28 C 6.080283 9.996476 13.543609 7.483490 8.741939 29 C 6.293188 9.425732 12.301003 6.083568 7.828647 30 C 6.768105 10.318743 13.486554 7.282752 8.792820 31 C 8.193122 11.708969 14.746550 8.507415 10.028510 32 H 2.769300 2.339081 6.069835 3.304185 4.108988 33 H 3.283211 3.894021 7.443751 2.593843 2.073045 34 H 3.416216 2.308912 6.350454 3.354936 2.059554 35 H 4.380740 4.956297 6.942704 2.528820 5.192425 36 H 4.784361 3.910985 5.450525 3.101234 5.175767 37 H 3.818525 4.604536 7.068346 3.846454 5.940066 38 H 5.212963 4.606488 6.396413 0.977224 2.438637 39 H 6.468248 4.493885 4.498410 2.322929 3.858825 40 H 6.935527 2.570878 2.609188 5.840918 5.222566 41 H 8.358551 5.195308 2.598399 4.755333 5.460649 42 H 5.871170 3.451575 6.129379 4.880426 2.132231 43 H 2.447697 6.815502 11.109349 6.189216 6.696127 44 H 8.014990 6.383929 7.119383 4.613602 3.130920 45 H 4.437183 8.693319 12.674315 7.057907 7.971094 46 H 4.904182 7.445998 10.158071 3.987595 6.027264 47 H 6.780323 10.852734 14.535931 8.521809 9.646462 48 H 7.116507 9.905036 12.422581 6.238866 8.135374 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611735 10.672032 12.655898 0.000000 10 C 3.229708 2.975672 4.499324 10.380232 0.000000 11 C 2.495804 4.453420 5.942461 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418824 1.547212 13 C 4.671926 3.426353 4.411302 11.825713 1.535087 14 C 3.025939 5.382493 7.026884 10.100164 2.552973 15 C 1.298271 4.886958 6.492457 8.871567 2.557871 16 C 5.521373 4.314000 4.689480 12.924709 2.578071 17 C 5.500975 3.712001 4.733749 12.222433 2.548138 18 C 1.377212 5.982523 7.746260 6.865802 4.440609 19 C 6.852290 5.237901 5.242112 14.222890 3.868109 20 C 6.836343 4.740662 5.279375 13.577039 3.844191 21 C 6.045944 2.198878 1.323639 12.252358 3.604395 22 C 2.314735 6.472006 7.940539 7.775837 4.816677 23 C 7.397068 5.391271 5.495941 14.497076 4.333354 24 C 2.453501 6.693211 8.587765 5.395767 5.548770 25 C 6.388781 1.323839 1.353296 11.703425 4.126698 26 C 3.743440 7.869729 9.652462 4.833095 6.836896 27 C 2.829332 6.498199 8.573008 4.834835 5.608762 28 C 4.877906 8.726080 10.574831 3.510855 7.935340 29 C 4.214544 7.507057 9.595685 3.512382 6.900769 30 C 5.071859 8.568651 10.553626 2.592162 7.968594 31 C 6.466816 9.698876 11.688194 1.163175 9.285931 32 H 3.329170 4.968881 6.100524 10.939216 2.143944 33 H 2.951404 2.731715 4.162124 9.440834 2.159829 34 H 4.055905 3.303034 3.920211 11.101897 2.194046 35 H 2.795995 5.287998 7.172053 9.316132 2.830286 36 H 4.063475 5.509228 6.983892 11.064592 2.767394 37 H 3.259815 6.386861 7.986378 10.144218 3.502097 38 H 3.782864 1.921800 4.055492 9.709714 1.934187 39 H 5.274199 3.558439 4.967587 11.522061 2.707974 40 H 7.583500 6.073431 5.796757 15.061153 4.731064 41 H 7.578953 5.317156 5.866981 13.988813 4.713753 42 H 6.398842 3.228127 2.151990 12.861062 4.013754 43 H 3.358569 7.331850 8.682597 7.747650 5.836286 44 H 7.091821 2.103191 2.149762 11.860781 4.960891 45 H 4.107124 8.280702 9.906276 5.634146 7.129264 46 H 2.447849 5.758692 7.916567 5.654756 4.826960 47 H 5.844697 9.673994 11.445903 3.492344 8.914542 48 H 4.843765 7.645769 9.794773 3.495262 7.227347 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530384 0.000000 14 C 1.531145 3.904867 3.073811 0.000000 15 C 1.505631 2.906633 3.874436 2.487228 0.000000 16 C 3.160083 3.103982 1.395712 3.825842 4.489547 17 C 3.570581 3.640906 1.397034 3.630755 4.919997 18 C 3.675298 4.446028 5.911359 4.279293 2.220710 19 C 4.439893 4.407133 2.451755 4.844863 5.827485 20 C 4.745078 4.807138 2.442487 4.685705 6.172530 21 C 4.907733 2.534592 3.628688 6.126377 5.435250 22 C 3.914590 4.583067 6.195848 4.756196 2.439112 23 C 5.072913 5.090941 2.798388 5.183563 6.530078 24 C 4.940441 5.564980 7.047592 5.331952 3.584022 25 C 5.644012 3.477888 4.237357 6.572782 6.146237 26 C 6.171147 6.702817 8.342762 6.607129 4.731100 27 C 5.219854 5.814695 7.061209 5.377040 4.120820 28 C 7.362434 7.829606 9.446215 7.682262 5.978373 29 C 6.582194 7.081342 8.330983 6.648964 5.506442 30 C 7.544770 8.000483 9.446831 7.705912 6.308196 31 C 8.919257 9.322053 10.745919 9.012103 7.718877 32 H 1.094381 2.818763 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574816 34 H 2.766335 1.089913 2.829855 4.236490 3.124690 35 H 2.165782 4.183823 3.546450 1.090898 2.744482 36 H 2.172309 4.240567 2.700690 1.093005 3.442451 37 H 2.164585 4.703013 4.014314 1.093149 2.718965 38 H 3.221858 2.408352 2.737248 3.781973 3.749276 39 H 3.759328 3.872778 2.130099 3.641742 4.947086 40 H 5.150421 5.091751 3.427674 5.621358 6.467100 41 H 5.628818 5.714713 3.427687 5.392104 7.030741 42 H 5.099799 2.874879 3.935826 6.405296 5.620933 43 H 4.948971 5.461812 7.197637 5.796461 3.499177 44 H 6.491157 4.460857 5.035954 7.287601 6.982772 45 H 6.358550 6.880014 8.610891 6.914291 4.862311 46 H 4.565779 5.215159 6.215201 4.616349 3.711693 47 H 8.302435 8.732214 10.430367 8.657455 6.875670 48 H 7.044975 7.512887 8.580062 6.978077 6.136836 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643830 6.823296 0.000000 19 C 1.385239 2.783487 8.003040 0.000000 20 C 2.758805 1.391640 8.157794 2.425257 0.000000 21 C 3.768866 4.309850 6.818482 4.531534 4.997265 22 C 6.660015 7.299806 1.373659 8.012130 8.564893 23 C 2.368916 2.386607 8.652421 1.387236 1.386348 24 C 7.918215 7.803901 1.470273 9.269670 9.172495 25 C 4.903511 4.348004 7.244145 5.577244 5.081563 26 C 9.130889 9.162283 2.511287 10.496564 10.527544 27 C 8.118173 7.584770 2.481637 9.420181 8.956427 28 C 10.326421 10.156629 3.780551 11.684699 11.534946 29 C 9.439061 8.753242 3.761651 10.724045 10.114579 30 C 10.470785 9.979479 4.273668 11.794272 11.353714 31 C 11.816165 11.197150 5.702635 13.125250 12.561714 32 H 2.738031 3.851171 4.308382 3.967466 4.817870 33 H 4.139254 4.493003 3.619502 5.471718 5.749788 34 H 2.893084 4.125307 4.782730 4.170706 5.120304 35 H 4.560347 3.845782 4.092855 5.579789 4.996944 36 H 3.363648 3.002811 5.346055 4.145046 3.845473 37 H 4.539227 4.631408 4.297470 5.500436 5.576094 38 H 4.025093 2.908342 4.931041 5.081358 4.228719 39 H 3.351862 1.084131 6.616178 3.867548 2.149133 40 H 2.153121 3.866843 8.653324 1.083410 3.411368 41 H 3.842857 2.165887 8.927480 3.401013 1.084135 42 H 3.698912 4.800966 7.092651 4.389416 5.367624 43 H 7.578429 8.339427 2.219835 8.919575 9.591038 44 H 5.790817 4.899516 7.948319 6.361012 5.539908 45 H 9.254458 9.554137 2.745156 10.622546 10.893527 46 H 7.355391 6.624942 2.668191 8.612473 7.985045 47 H 11.257853 11.186772 4.656490 12.624908 12.563844 48 H 9.778533 8.835348 4.629256 11.008864 10.163559 21 22 23 24 25 21 C 0.000000 22 C 6.875255 0.000000 23 C 5.072182 8.852162 0.000000 24 C 7.805597 2.539338 9.806883 0.000000 25 C 2.089705 7.664060 5.631428 7.930230 0.000000 26 C 8.856943 3.029357 11.108794 1.403345 9.055506 27 C 7.956378 3.776026 9.766131 1.402929 7.724440 28 C 9.889666 4.412639 12.213307 2.425529 9.874118 29 C 9.088973 4.958485 11.000624 2.426025 8.664302 30 C 9.999936 5.220285 12.170210 2.803607 9.700662 31 C 11.223480 6.625638 13.440790 4.232593 10.773605 32 H 4.948958 4.213327 4.838798 5.688319 6.037979 33 H 3.201967 3.824656 6.133012 4.641717 3.870379 34 H 2.648002 4.605613 5.111629 6.043722 4.137127 35 H 6.404067 4.865815 5.735759 4.895351 6.522053 36 H 6.152001 5.780720 4.323222 6.395745 6.579452 37 H 7.008175 4.632915 5.936799 5.357807 7.591615 38 H 3.679106 5.669678 5.131056 5.619074 3.143053 39 H 4.692617 7.283767 3.373841 7.427686 4.288522 40 H 5.042608 8.511478 2.162420 9.983787 6.325009 41 H 5.782195 9.438058 2.144950 9.846241 5.548932 42 H 1.081164 6.942578 5.166378 8.195494 3.149279 43 H 7.612274 1.080614 9.823254 2.949015 8.470721 44 H 3.135245 8.483094 6.222858 8.493044 1.081409 45 H 9.018959 2.733374 11.352809 2.164891 9.444957 46 H 7.344915 4.039223 8.860522 2.146571 7.005450 47 H 10.747049 5.073337 13.203919 3.408825 10.792136 48 H 9.408074 5.900109 11.153523 3.409494 8.755109 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719466 2.452976 2.453515 1.428987 32 H 6.809174 6.140476 8.076868 7.519651 8.393289 33 H 5.726241 4.944990 6.825835 6.182838 7.027891 34 H 7.074143 6.498738 8.292052 7.805530 8.620818 35 H 6.231073 4.686027 7.171641 5.872447 7.023137 36 H 7.688582 6.364395 8.747739 7.604523 8.716479 37 H 6.514633 5.552956 7.612895 6.804304 7.744575 38 H 6.945554 5.268733 7.798562 6.343917 7.541455 39 H 8.815689 7.029204 9.702187 8.105250 9.391198 40 H 11.151709 10.242950 12.388801 11.574232 12.588354 41 H 11.226536 9.499982 12.161283 10.580449 11.872489 42 H 9.178052 8.508164 10.291357 9.696800 10.532876 43 H 2.922755 4.322018 4.258671 5.322867 5.301754 44 H 9.617087 8.136563 10.323335 8.953972 10.023346 45 H 1.085013 3.404505 2.130823 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344771 3.257870 0.000000 34 H 9.981570 2.609183 1.779648 0.000000 35 H 8.265166 3.059497 4.253879 4.743354 0.000000 36 H 9.995844 2.499025 4.713881 4.530878 1.776340 37 H 9.054163 2.476455 4.852336 4.878297 1.774386 38 H 8.707998 4.034412 2.593436 3.459705 3.483185 39 H 10.540150 4.309260 4.529278 4.583340 3.537603 40 H 13.946082 4.494161 6.149473 4.651484 6.451203 41 H 13.017682 5.796713 6.603376 6.120602 5.557124 42 H 11.802730 4.912384 3.586339 2.548795 6.839649 43 H 6.636517 5.146417 4.666353 5.387870 5.922140 44 H 10.998646 6.969315 4.764618 5.189278 7.117446 45 H 4.581839 6.841815 5.922778 7.089335 6.698101 46 H 4.598652 5.572185 4.465051 5.996975 3.825652 47 H 2.674798 8.955079 7.710655 9.129137 8.192129 48 H 2.675887 8.048529 6.678300 8.332579 6.087676 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984361 4.817124 0.000000 39 H 3.153659 4.698820 2.421694 0.000000 40 H 4.950456 6.147351 6.059177 4.950865 0.000000 41 H 4.513221 6.281182 4.778148 2.500401 4.299670 42 H 6.418887 7.185354 4.509747 5.359435 4.681558 43 H 6.816083 5.593356 6.664914 8.344928 9.350646 44 H 7.263224 8.337613 3.667691 4.675049 7.143746 45 H 8.000790 6.729394 7.468118 9.319562 11.188606 46 H 5.531554 4.937900 4.364676 6.012982 9.487871 47 H 9.734410 8.528087 8.826531 10.759001 13.290958 48 H 7.849126 7.215634 6.434427 8.081260 11.917083 41 42 43 44 45 41 H 0.000000 42 H 6.242020 0.000000 43 H 10.483424 7.606905 0.000000 44 H 5.818812 4.166166 9.291844 0.000000 45 H 11.664050 9.217161 2.261063 10.089324 0.000000 46 H 8.481961 7.961159 4.792164 7.392753 4.297024 47 H 13.211953 11.101152 4.708321 11.248305 2.453836 48 H 10.525167 10.105596 6.344588 8.925329 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800592072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1663. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3156 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000293 -0.000002184 -0.000001798 2 9 0.000000336 -0.000001675 -0.000000610 3 9 -0.000000357 0.000001057 0.000000203 4 8 -0.000000034 0.000001090 0.000000343 5 7 -0.000000263 -0.000000717 0.000002515 6 7 0.000000208 -0.000000082 -0.000001072 7 7 0.000000102 0.000000304 0.000002453 8 7 0.000000095 -0.000001112 0.000004128 9 7 -0.000000321 0.000001795 -0.000000462 10 6 -0.000000001 -0.000000049 0.000000172 11 6 -0.000000004 -0.000000180 -0.000001179 12 6 0.000000228 -0.000001138 0.000000979 13 6 -0.000000305 0.000000319 -0.000000003 14 6 -0.000000086 0.000000703 -0.000002254 15 6 0.000000273 -0.000001040 -0.000001053 16 6 0.000000193 -0.000000650 0.000000291 17 6 -0.000000173 0.000001533 0.000000539 18 6 0.000000037 -0.000000811 -0.000001350 19 6 0.000000214 -0.000000344 0.000000072 20 6 -0.000000432 0.000001779 0.000000407 21 6 0.000000098 -0.000001078 0.000003115 22 6 0.000000575 -0.000002318 -0.000001501 23 6 -0.000000072 0.000000899 0.000000095 24 6 0.000000178 -0.000000316 -0.000001059 25 6 -0.000000294 0.000000287 0.000004405 26 6 0.000000249 -0.000001010 -0.000001347 27 6 -0.000000172 0.000000876 -0.000000815 28 6 -0.000000018 -0.000000516 -0.000001001 29 6 -0.000000237 0.000001370 -0.000000494 30 6 -0.000000016 0.000000843 -0.000000948 31 6 -0.000000264 0.000001282 -0.000000592 32 1 0.000000260 -0.000000991 -0.000001492 33 1 0.000000210 -0.000001086 0.000001125 34 1 0.000000243 -0.000001908 0.000000788 35 1 -0.000000235 0.000001569 -0.000001813 36 1 -0.000000137 0.000001209 -0.000002094 37 1 -0.000000025 0.000000547 -0.000003066 38 1 -0.000000254 0.000001318 0.000001377 39 1 -0.000000406 0.000002223 0.000000635 40 1 0.000000185 -0.000001103 -0.000000245 41 1 -0.000000539 0.000002718 0.000000629 42 1 0.000000311 -0.000002184 0.000002740 43 1 0.000000613 -0.000002905 -0.000001715 44 1 -0.000000297 0.000000879 0.000004725 45 1 0.000000415 -0.000001965 -0.000001644 46 1 -0.000000200 0.000001369 -0.000000531 47 1 0.000000262 -0.000000980 -0.000001318 48 1 -0.000000438 0.000002376 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004725 RMS 0.000001286 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 0.000000079 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 30 DE= -3.00D-11 DEPred=-1.74D-11 R= 1.73D+00 Trust test= 1.73D+00 RLast= 1.81D-04 DXMaxT set to 8.26D-02 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00233 0.00283 0.00348 0.00523 Eigenvalues --- 0.00651 0.00978 0.01330 0.01449 0.01494 Eigenvalues --- 0.01795 0.01894 0.01957 0.02050 0.02062 Eigenvalues --- 0.02125 0.02132 0.02160 0.02162 0.02173 Eigenvalues --- 0.02174 0.02190 0.02202 0.02210 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02464 Eigenvalues --- 0.02506 0.02599 0.02711 0.02905 0.03904 Eigenvalues --- 0.04828 0.04923 0.05448 0.05599 0.05685 Eigenvalues --- 0.05772 0.05827 0.06153 0.06682 0.06962 Eigenvalues --- 0.07339 0.08246 0.08480 0.09345 0.12504 Eigenvalues --- 0.14620 0.15428 0.15555 0.15958 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16009 Eigenvalues --- 0.16031 0.16102 0.16166 0.16793 0.17343 Eigenvalues --- 0.17946 0.18941 0.19731 0.21948 0.22110 Eigenvalues --- 0.22698 0.22809 0.23339 0.23861 0.24072 Eigenvalues --- 0.24268 0.24632 0.24747 0.24873 0.25003 Eigenvalues --- 0.25060 0.25712 0.25825 0.26261 0.27010 Eigenvalues --- 0.27424 0.28162 0.29002 0.29593 0.30687 Eigenvalues --- 0.32148 0.32762 0.34119 0.34433 0.34479 Eigenvalues --- 0.34491 0.34560 0.34807 0.34963 0.35296 Eigenvalues --- 0.35396 0.35411 0.35434 0.35481 0.35529 Eigenvalues --- 0.35544 0.35621 0.35703 0.35928 0.36026 Eigenvalues --- 0.36542 0.41333 0.41783 0.42341 0.42405 Eigenvalues --- 0.42839 0.44248 0.44905 0.45459 0.46286 Eigenvalues --- 0.46551 0.46671 0.47355 0.47440 0.47573 Eigenvalues --- 0.47959 0.48700 0.49204 0.49971 0.52034 Eigenvalues --- 0.53149 0.54239 0.55838 0.56655 0.61249 Eigenvalues --- 0.63852 0.66413 1.26111 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 30 29 28 27 26 25 24 23 22 21 RFO step: Lambda=-7.38126079D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36005 0.63995 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003154 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90757 0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 0.00000 2.19240 A39 2.08301 -0.00000 -0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 -0.00000 0.00000 2.04159 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 -0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 -0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 -0.00000 0.00000 -0.00000 1.99994 A46 2.07635 0.00000 -0.00000 0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 -0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 -0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 -0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 -0.00000 0.00000 -0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 -0.00000 0.00000 2.25350 A60 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00280 A67 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 -0.00000 0.00000 2.10104 A71 2.07227 -0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10996 -0.00000 0.00000 -0.00000 0.00000 2.10997 A73 2.07292 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000207 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.980220D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720587 2.572128 2 9 0 -3.568669 -1.110785 1.745519 3 9 0 -7.012476 -1.111384 -1.421983 4 8 0 -0.870878 0.268621 -1.268138 5 7 0 -2.116376 2.042201 0.709449 6 7 0 1.546302 -1.023603 0.239134 7 7 0 -1.807977 2.736010 -0.408256 8 7 0 -3.470224 3.763714 0.716442 9 7 0 8.641672 0.969536 -1.663921 10 6 0 -1.557700 -0.217216 -0.142853 11 6 0 -0.888938 -1.569576 0.262744 12 6 0 -1.426307 0.804081 1.011943 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805620 -2.526568 -0.929578 15 6 0 0.475066 -1.390091 0.874465 16 6 0 -3.968623 -0.892778 0.471571 17 6 0 -3.517896 -0.263999 -1.770260 18 6 0 2.648260 -0.974213 1.063732 19 6 0 -5.305126 -1.117973 0.185333 20 6 0 -4.850769 -0.476842 -2.109092 21 6 0 -3.108920 2.666776 1.363132 22 6 0 2.400801 -1.320537 2.369781 23 6 0 -5.723943 -0.900684 -1.119199 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650076 3.756348 -0.359994 26 6 0 5.123707 -0.597735 1.256077 27 6 0 4.007693 -0.131729 -0.833815 28 6 0 6.332109 -0.203690 0.705797 29 6 0 5.211371 0.264024 -1.395383 30 6 0 6.383511 0.231331 -0.627069 31 6 0 7.628228 0.638179 -1.199047 32 1 0 -1.532965 -2.012614 1.028653 33 1 0 -0.366512 1.026408 1.160730 34 1 0 -1.844482 0.412610 1.939192 35 1 0 -0.148432 -2.116440 -1.697665 36 1 0 -1.795880 -2.689944 -1.362421 37 1 0 -0.407197 -3.492167 -0.607315 38 1 0 -1.058944 1.225540 -1.330615 39 1 0 -2.811904 0.059093 -2.526915 40 1 0 -5.991246 -1.450691 0.954952 41 1 0 -5.211340 -0.319956 -3.119400 42 1 0 -3.524130 2.297218 2.290464 43 1 0 3.083843 -1.358025 3.206306 44 1 0 -2.663330 4.517484 -1.128071 45 1 0 5.106119 -0.939056 2.285855 46 1 0 3.095975 -0.108437 -1.420060 47 1 0 7.239297 -0.232905 1.299851 48 1 0 5.250625 0.599970 -2.426204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436907 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617831 4.273519 6.296611 0.000000 5 N 5.082426 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799538 7 N 5.939310 4.747274 6.551098 2.775889 1.351201 8 N 7.163237 4.982914 6.394294 4.786526 2.190105 9 N 9.353916 12.846963 15.793706 9.546546 11.068835 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096784 6.367571 2.392257 3.840714 12 C 3.678914 2.965562 6.387354 2.407070 1.449359 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098174 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228887 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255693 9.976344 4.400749 5.650313 19 C 6.534262 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965242 3.824599 6.104843 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144294 5.871082 23 C 7.495348 3.591094 1.340295 4.994166 5.001905 24 C 3.980068 7.633725 11.135699 5.195171 6.600188 25 C 7.080890 5.382005 6.622173 4.019267 2.089699 26 C 4.705557 8.721249 12.438761 6.561805 7.725728 27 C 4.975188 8.063050 11.079251 4.914201 6.679211 28 C 6.080283 9.996462 13.543608 7.483483 8.741907 29 C 6.293189 9.425735 12.301012 6.083582 7.828673 30 C 6.768106 10.318737 13.486558 7.282755 8.792816 31 C 8.193123 11.708964 14.746555 8.507417 10.028507 32 H 2.769297 2.339078 6.069833 3.304185 4.108988 33 H 3.283213 3.894019 7.443749 2.593844 2.073045 34 H 3.416214 2.308909 6.350450 3.354936 2.059554 35 H 4.380738 4.956297 6.942712 2.528821 5.192426 36 H 4.784360 3.910987 5.450530 3.101230 5.175766 37 H 3.818524 4.604532 7.068347 3.846454 5.940066 38 H 5.212966 4.606488 6.396414 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935520 2.570878 2.609187 5.840919 5.222564 41 H 8.358551 5.195308 2.598399 4.755335 5.460647 42 H 5.871166 3.451584 6.129387 4.880430 2.132232 43 H 2.447697 6.815493 11.109346 6.189220 6.696127 44 H 8.014991 6.383930 7.119383 4.613603 3.130920 45 H 4.437184 8.693296 12.674309 7.057892 7.971035 46 H 4.904183 7.446010 10.158085 3.987627 6.027325 47 H 6.780323 10.852715 14.535926 8.521797 9.646414 48 H 7.116508 9.905045 12.422595 6.238887 8.135420 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672034 12.655892 0.000000 10 C 3.229707 2.975671 4.499326 10.380233 0.000000 11 C 2.495805 4.453419 5.942463 10.049461 1.562252 12 C 3.574083 2.427959 3.608926 10.418821 1.547212 13 C 4.671927 3.426351 4.411308 11.825715 1.535088 14 C 3.025942 5.382492 7.026888 10.100165 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521371 4.313998 4.689486 12.924708 2.578071 17 C 5.500979 3.711998 4.733755 12.222439 2.548138 18 C 1.377212 5.982521 7.746252 6.865802 4.440608 19 C 6.852289 5.237898 5.242119 14.222890 3.868109 20 C 6.836347 4.740658 5.279381 13.577046 3.844191 21 C 6.045939 2.198878 1.323639 12.252351 3.604398 22 C 2.314734 6.472007 7.940533 7.775839 4.816677 23 C 7.397070 5.391267 5.495947 14.497081 4.333354 24 C 2.453501 6.693208 8.587755 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703424 4.126699 26 C 3.743442 7.869695 9.652414 4.833095 6.836885 27 C 2.829329 6.498234 8.573040 4.834835 5.608773 28 C 4.877907 8.726050 10.574788 3.510855 7.935331 29 C 4.214541 7.507089 9.595714 3.512382 6.900779 30 C 5.071859 8.568651 10.553618 2.592162 7.968594 31 C 6.466815 9.698877 11.688186 1.163175 9.285931 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951397 2.731717 4.162122 9.440830 2.159829 34 H 4.055900 3.303033 3.920211 11.101893 2.194045 35 H 2.795997 5.287999 7.172058 9.316132 2.830287 36 H 4.063478 5.509224 6.983896 11.064592 2.767392 37 H 3.259822 6.386861 7.986380 10.144222 3.502097 38 H 3.782865 1.921800 4.055495 9.709717 1.934187 39 H 5.274203 3.558436 4.967592 11.522069 2.707974 40 H 7.583498 6.073429 5.796763 15.061152 4.731064 41 H 7.578958 5.317152 5.866987 13.988823 4.713754 42 H 6.398835 3.228127 2.151990 12.861051 4.013758 43 H 3.358569 7.331855 8.682594 7.747653 5.836287 44 H 7.091819 2.103191 2.149762 11.860781 4.960892 45 H 4.107129 8.280645 9.906198 5.634146 7.129247 46 H 2.447844 5.758764 7.916638 5.654755 4.826984 47 H 5.844700 9.673947 11.445836 3.492344 8.914528 48 H 4.843762 7.645826 9.794831 3.495262 7.227363 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807137 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583064 6.195847 4.756197 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564974 7.047592 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146237 26 C 6.171150 6.702789 8.342755 6.607148 4.731101 27 C 5.219851 5.814716 7.061219 5.377026 4.120819 28 C 7.362436 7.829582 9.446209 7.682278 5.978374 29 C 6.582192 7.081360 8.330993 6.648952 5.506441 30 C 7.544770 8.000479 9.446832 7.705915 6.308196 31 C 8.919257 9.322050 10.745920 9.012104 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641745 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467097 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935834 6.405301 5.620931 43 H 4.948970 5.461812 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287602 6.982772 45 H 6.358557 6.879969 8.610878 6.914323 4.862315 46 H 4.565774 5.215205 6.215221 4.616316 3.711690 47 H 8.302439 8.732178 10.430356 8.657478 6.875671 48 H 7.044971 7.512919 8.580077 6.978054 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768872 4.309855 6.818473 4.531540 4.997271 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803905 1.470274 9.269668 9.172500 25 C 4.903513 4.348005 7.244141 5.577246 5.081564 26 C 9.130879 9.162281 2.511288 10.496556 10.527543 27 C 8.118180 7.584782 2.481637 9.420188 8.956439 28 C 10.326412 10.156628 3.780551 11.684692 11.534946 29 C 9.439068 8.753254 3.761651 10.724052 10.114590 30 C 10.470783 9.979484 4.273669 11.794272 11.353720 31 C 11.816164 11.197155 5.702636 13.125251 12.561721 32 H 2.738029 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845789 4.092857 5.579794 4.996952 36 H 3.363650 3.002812 5.346058 4.145050 3.845476 37 H 4.539226 4.631410 4.297477 5.500436 5.576097 38 H 4.025093 2.908343 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698921 4.800974 7.092640 4.389425 5.367632 43 H 7.578424 8.339428 2.219835 8.919569 9.591039 44 H 5.790818 4.899517 7.948316 6.361013 5.539908 45 H 9.254442 9.554130 2.745158 10.622534 10.893522 46 H 7.355406 6.624962 2.668191 8.612487 7.985063 47 H 11.257839 11.186767 4.656491 12.624898 12.563841 48 H 9.778545 8.835365 4.629256 11.008875 10.163575 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805587 2.539338 9.806884 0.000000 25 C 2.089705 7.664058 5.631429 7.930224 0.000000 26 C 8.856898 3.029356 11.108790 1.403345 9.055464 27 C 7.956406 3.776029 9.766139 1.402929 7.724477 28 C 9.889626 4.412638 12.213304 2.425529 9.874080 29 C 9.088998 4.958488 11.000633 2.426025 8.664335 30 C 9.999928 5.220286 12.170213 2.803607 9.700658 31 C 11.223472 6.625639 13.440794 4.232593 10.773603 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824654 6.133011 4.641709 3.870379 34 H 2.648002 4.605609 5.111625 6.043715 4.137127 35 H 6.404071 4.865816 5.735766 4.895354 6.522057 36 H 6.152005 5.780721 4.323226 6.395748 6.579452 37 H 7.008178 4.632918 5.936800 5.357815 7.591616 38 H 3.679109 5.669680 5.131056 5.619075 3.143055 39 H 4.692622 7.283770 3.373841 7.427692 4.288523 40 H 5.042613 8.511471 2.162420 9.983784 6.325010 41 H 5.782200 9.438060 2.144950 9.846248 5.548933 42 H 1.081164 6.942568 5.166387 8.195481 3.149278 43 H 7.612269 1.080614 9.823251 2.949016 8.470722 44 H 3.135245 8.483093 6.222859 8.493040 1.081409 45 H 9.018887 2.733371 11.352802 2.164892 9.444887 46 H 7.344977 4.039226 8.860537 2.146571 7.005526 47 H 10.746988 5.073336 13.203913 3.408825 10.792077 48 H 9.408122 5.900112 11.153536 3.409494 8.755172 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726206 4.945014 6.825806 6.182858 7.027887 34 H 7.074115 6.498756 8.292028 7.805545 8.620814 35 H 6.231091 4.686010 7.171656 5.872433 7.023139 36 H 7.688599 6.364382 8.747754 7.604511 8.716480 37 H 6.514665 5.552936 7.612923 6.804288 7.744581 38 H 6.945537 5.268758 7.798547 6.343939 7.541457 39 H 8.815689 7.029219 9.702188 8.105265 9.391206 40 H 11.151699 10.242955 12.388792 11.574237 12.588352 41 H 11.226538 9.499995 12.161286 10.580462 11.872498 42 H 9.178006 8.508188 10.291315 9.696820 10.532865 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617045 8.136603 10.323297 8.954009 10.023345 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344767 3.257870 0.000000 34 H 9.981566 2.609182 1.779648 0.000000 35 H 8.265167 3.059497 4.253877 4.743353 0.000000 36 H 9.995845 2.499026 4.713879 4.530877 1.776339 37 H 9.054168 2.476454 4.852336 4.878295 1.774386 38 H 8.708000 4.034412 2.593437 3.459705 3.483186 39 H 10.540158 4.309260 4.529279 4.583338 3.537610 40 H 13.946081 4.494158 6.149471 4.651480 6.451207 41 H 13.017692 5.796713 6.603376 6.120600 5.557133 42 H 11.802719 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666354 5.387868 5.922139 44 H 10.998645 6.969315 4.764618 5.189277 7.117449 45 H 4.581839 6.841822 5.922723 7.089290 6.698131 46 H 4.598652 5.572178 4.465105 5.997014 3.825613 47 H 2.674798 8.955082 7.710613 9.129101 8.192151 48 H 2.675887 8.048524 6.678337 8.332607 6.087649 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421694 0.000000 40 H 4.950461 6.147350 6.059177 4.950865 0.000000 41 H 4.513224 6.281185 4.778149 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359441 4.681568 43 H 6.816082 5.593356 6.664920 8.344932 9.350638 44 H 7.263222 8.337615 3.667693 4.675049 7.143747 45 H 8.000820 6.729447 7.468088 9.319558 11.188592 46 H 5.531523 4.937853 4.364727 6.013005 9.487882 47 H 9.734432 8.528126 8.826507 10.758999 13.290946 48 H 7.849103 7.215601 6.434464 8.081279 11.917093 41 42 43 44 45 41 H 0.000000 42 H 6.242028 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818812 4.166165 9.291847 0.000000 45 H 11.664049 9.217087 2.261054 10.089254 0.000000 46 H 8.481980 7.961215 4.792169 7.392833 4.297025 47 H 13.211954 11.101090 4.708319 11.248245 2.453834 48 H 10.525185 10.105639 6.344594 8.925399 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799949530 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2309 1787. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000460 -0.000002269 -0.000001612 2 9 0.000000367 -0.000001751 -0.000000287 3 9 -0.000000157 0.000001090 0.000000243 4 8 -0.000000191 0.000001106 0.000000440 5 7 0.000000086 -0.000000817 0.000002349 6 7 0.000000160 -0.000000154 -0.000001148 7 7 -0.000000112 0.000000293 0.000002843 8 7 0.000000016 -0.000000820 0.000004055 9 7 -0.000000275 0.000001801 -0.000000481 10 6 0.000000018 0.000000067 0.000000157 11 6 0.000000076 -0.000000296 -0.000001232 12 6 0.000000144 -0.000001012 0.000001053 13 6 -0.000000041 0.000000333 0.000000191 14 6 -0.000000084 0.000000818 -0.000002136 15 6 0.000000154 -0.000000899 -0.000001254 16 6 0.000000011 -0.000000588 -0.000000145 17 6 -0.000000328 0.000001513 0.000000387 18 6 0.000000174 -0.000000872 -0.000001236 19 6 0.000000082 -0.000000346 -0.000000072 20 6 -0.000000374 0.000001771 0.000000489 21 6 0.000000121 -0.000001286 0.000003080 22 6 0.000000480 -0.000002219 -0.000001588 23 6 -0.000000168 0.000000848 0.000000187 24 6 0.000000065 -0.000000348 -0.000001121 25 6 -0.000000235 0.000000289 0.000004151 26 6 0.000000231 -0.000001039 -0.000001325 27 6 -0.000000145 0.000000875 -0.000000705 28 6 0.000000151 -0.000000489 -0.000001143 29 6 -0.000000278 0.000001434 -0.000000554 30 6 -0.000000109 0.000000758 -0.000000762 31 6 -0.000000228 0.000001314 -0.000000608 32 1 0.000000223 -0.000001024 -0.000001522 33 1 0.000000168 -0.000001104 0.000001099 34 1 0.000000307 -0.000001873 0.000000784 35 1 -0.000000216 0.000001554 -0.000001855 36 1 -0.000000149 0.000001191 -0.000002109 37 1 0.000000003 0.000000533 -0.000003077 38 1 -0.000000255 0.000001210 0.000001391 39 1 -0.000000411 0.000002236 0.000000612 40 1 0.000000211 -0.000001086 -0.000000264 41 1 -0.000000508 0.000002713 0.000000662 42 1 0.000000307 -0.000002258 0.000002816 43 1 0.000000575 -0.000002908 -0.000001706 44 1 -0.000000314 0.000000911 0.000004726 45 1 0.000000412 -0.000001986 -0.000001646 46 1 -0.000000224 0.000001396 -0.000000529 47 1 0.000000225 -0.000001005 -0.000001353 48 1 -0.000000424 0.000002395 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004726 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000019 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= 1.73D-11 DEPred=-2.98D-11 R=-5.80D-01 Trust test=-5.80D-01 RLast= 1.17D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00262 0.00281 0.00354 0.00522 Eigenvalues --- 0.00640 0.00973 0.01326 0.01452 0.01491 Eigenvalues --- 0.01795 0.01882 0.01951 0.02048 0.02062 Eigenvalues --- 0.02125 0.02132 0.02155 0.02161 0.02173 Eigenvalues --- 0.02174 0.02189 0.02202 0.02208 0.02230 Eigenvalues --- 0.02239 0.02260 0.02268 0.02285 0.02461 Eigenvalues --- 0.02506 0.02600 0.02705 0.02901 0.03880 Eigenvalues --- 0.04805 0.04915 0.05449 0.05598 0.05684 Eigenvalues --- 0.05748 0.05830 0.06143 0.06705 0.06980 Eigenvalues --- 0.07353 0.08141 0.08473 0.09339 0.12459 Eigenvalues --- 0.14560 0.15183 0.15565 0.15960 0.15997 Eigenvalues --- 0.16000 0.16002 0.16003 0.16005 0.16008 Eigenvalues --- 0.16033 0.16101 0.16165 0.16777 0.17319 Eigenvalues --- 0.17901 0.18945 0.19860 0.21879 0.22050 Eigenvalues --- 0.22666 0.22718 0.23322 0.23745 0.24062 Eigenvalues --- 0.24216 0.24602 0.24769 0.24878 0.25001 Eigenvalues --- 0.25057 0.25712 0.25824 0.26151 0.27000 Eigenvalues --- 0.27401 0.28167 0.28939 0.29575 0.30548 Eigenvalues --- 0.32131 0.32817 0.34244 0.34429 0.34474 Eigenvalues --- 0.34490 0.34567 0.34820 0.34898 0.35239 Eigenvalues --- 0.35397 0.35410 0.35442 0.35482 0.35525 Eigenvalues --- 0.35544 0.35622 0.35700 0.35928 0.36017 Eigenvalues --- 0.36667 0.41350 0.41744 0.42339 0.42417 Eigenvalues --- 0.42836 0.44166 0.44872 0.45479 0.46283 Eigenvalues --- 0.46514 0.46659 0.47369 0.47443 0.47555 Eigenvalues --- 0.47992 0.48705 0.49144 0.49983 0.51914 Eigenvalues --- 0.53083 0.54117 0.55779 0.56642 0.61301 Eigenvalues --- 0.63721 0.66752 1.26062 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 31 30 29 28 27 26 25 24 23 22 RFO step: Lambda=-5.68040400D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.84301 0.15699 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 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2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 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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=-1.417472D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720580 2.572130 2 9 0 -3.568668 -1.110784 1.745519 3 9 0 -7.012476 -1.111387 -1.421983 4 8 0 -0.870877 0.268622 -1.268138 5 7 0 -2.116378 2.042201 0.709447 6 7 0 1.546303 -1.023602 0.239134 7 7 0 -1.807977 2.736010 -0.408257 8 7 0 -3.470227 3.763713 0.716439 9 7 0 8.641673 0.969533 -1.663922 10 6 0 -1.557700 -0.217215 -0.142853 11 6 0 -0.888938 -1.569575 0.262745 12 6 0 -1.426308 0.804082 1.011943 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805619 -2.526568 -0.929576 15 6 0 0.475066 -1.390088 0.874466 16 6 0 -3.968622 -0.892778 0.471571 17 6 0 -3.517896 -0.264000 -1.770260 18 6 0 2.648261 -0.974211 1.063733 19 6 0 -5.305125 -1.117974 0.185333 20 6 0 -4.850769 -0.476844 -2.109092 21 6 0 -3.108923 2.666776 1.363130 22 6 0 2.400801 -1.320534 2.369782 23 6 0 -5.723942 -0.900686 -1.119199 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650077 3.756348 -0.359995 26 6 0 5.123709 -0.597745 1.256074 27 6 0 4.007692 -0.131720 -0.833812 28 6 0 6.332111 -0.203700 0.705793 29 6 0 5.211370 0.264033 -1.395380 30 6 0 6.383512 0.231330 -0.627070 31 6 0 7.628229 0.638177 -1.199047 32 1 0 -1.532965 -2.012612 1.028654 33 1 0 -0.366513 1.026410 1.160730 34 1 0 -1.844483 0.412611 1.939191 35 1 0 -0.148431 -2.116440 -1.697663 36 1 0 -1.795879 -2.689945 -1.362419 37 1 0 -0.407196 -3.492166 -0.607312 38 1 0 -1.058943 1.225540 -1.330615 39 1 0 -2.811904 0.059092 -2.526916 40 1 0 -5.991245 -1.450692 0.954952 41 1 0 -5.211340 -0.319959 -3.119401 42 1 0 -3.524134 2.297217 2.290460 43 1 0 3.083844 -1.358021 3.206308 44 1 0 -2.663330 4.517484 -1.128072 45 1 0 5.106122 -0.939074 2.285850 46 1 0 3.095972 -0.108420 -1.420055 47 1 0 7.239301 -0.232923 1.299845 48 1 0 5.250623 0.599985 -2.426199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082423 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128013 4.799539 7 N 5.939307 4.747274 6.551100 2.775889 1.351201 8 N 7.163235 4.982913 6.394292 4.786526 2.190105 9 N 9.353916 12.846963 15.793706 9.546546 11.068838 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392258 3.840714 12 C 3.678912 2.965561 6.387353 2.407070 1.449358 13 C 5.018252 2.372638 4.138672 2.419707 2.918366 14 C 3.914632 4.098173 6.385160 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737842 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255693 9.976343 4.400748 5.650313 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135513 4.665474 21 C 5.965239 3.824597 6.104841 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144293 5.871082 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135699 5.195171 6.600189 25 C 7.080887 5.382005 6.622174 4.019267 2.089699 26 C 4.705557 8.721249 12.438762 6.561806 7.725734 27 C 4.975188 8.063048 11.079250 4.914199 6.679207 28 C 6.080283 9.996463 13.543609 7.483484 8.741914 29 C 6.293188 9.425733 12.301012 6.083580 7.828670 30 C 6.768106 10.318737 13.486558 7.282755 8.792818 31 C 8.193123 11.708964 14.746556 8.507417 10.028509 32 H 2.769298 2.339076 6.069832 3.304185 4.108987 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956296 6.942711 2.528822 5.192427 36 H 4.784361 3.910985 5.450529 3.101231 5.175766 37 H 3.818526 4.604531 7.068346 3.846455 5.940066 38 H 5.212964 4.606488 6.396415 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322932 3.858824 40 H 6.935519 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871163 3.451582 6.129384 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189220 6.696127 44 H 8.014988 6.383930 7.119384 4.613603 3.130920 45 H 4.437184 8.693298 12.674310 7.057894 7.971045 46 H 4.904182 7.446007 10.158083 3.987622 6.027316 47 H 6.780323 10.852717 14.535927 8.521800 9.646423 48 H 7.116508 9.905043 12.422594 6.238884 8.135414 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672035 12.655895 0.000000 10 C 3.229707 2.975671 4.499326 10.380233 0.000000 11 C 2.495805 4.453419 5.942462 10.049461 1.562252 12 C 3.574084 2.427959 3.608926 10.418823 1.547212 13 C 4.671927 3.426351 4.411306 11.825716 1.535088 14 C 3.025942 5.382493 7.026887 10.100165 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521371 4.313999 4.689485 12.924708 2.578071 17 C 5.500979 3.711999 4.733753 12.222440 2.548138 18 C 1.377212 5.982521 7.746253 6.865802 4.440608 19 C 6.852289 5.237899 5.242117 14.222890 3.868109 20 C 6.836347 4.740660 5.279379 13.577046 3.844191 21 C 6.045939 2.198878 1.323639 12.252355 3.604398 22 C 2.314734 6.472006 7.940534 7.775838 4.816677 23 C 7.397070 5.391269 5.495945 14.497081 4.333354 24 C 2.453501 6.693209 8.587757 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703426 4.126699 26 C 3.743442 7.869701 9.652422 4.833095 6.836887 27 C 2.829329 6.498229 8.573036 4.834835 5.608772 28 C 4.877907 8.726056 10.574796 3.510855 7.935333 29 C 4.214542 7.507085 9.595711 3.512382 6.900778 30 C 5.071859 8.568652 10.553621 2.592162 7.968595 31 C 6.466815 9.698878 11.688190 1.163175 9.285932 32 H 3.329170 4.968879 6.100524 10.939215 2.143943 33 H 2.951398 2.731716 4.162123 9.440833 2.159829 34 H 4.055900 3.303033 3.920211 11.101895 2.194045 35 H 2.795997 5.288000 7.172058 9.316131 2.830287 36 H 4.063478 5.509225 6.983895 11.064592 2.767392 37 H 3.259822 6.386861 7.986380 10.144221 3.502097 38 H 3.782864 1.921800 4.055495 9.709717 1.934187 39 H 5.274204 3.558437 4.967590 11.522070 2.707975 40 H 7.583497 6.073430 5.796761 15.061152 4.731064 41 H 7.578958 5.317154 5.866985 13.988824 4.713754 42 H 6.398836 3.228127 2.151990 12.861056 4.013757 43 H 3.358569 7.331854 8.682594 7.747652 5.836287 44 H 7.091819 2.103190 2.149761 11.860784 4.960892 45 H 4.107129 8.280654 9.906211 5.634146 7.129250 46 H 2.447844 5.758753 7.916627 5.654756 4.826981 47 H 5.844699 9.673956 11.445849 3.492344 8.914530 48 H 4.843762 7.645818 9.794824 3.495262 7.227361 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745079 4.807137 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583065 6.195847 4.756197 2.439111 23 C 5.072913 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564975 7.047592 5.331955 3.584022 25 C 5.644012 3.477888 4.237359 6.572784 6.146236 26 C 6.171149 6.702794 8.342756 6.607144 4.731101 27 C 5.219852 5.814713 7.061217 5.377028 4.120819 28 C 7.362436 7.829586 9.446210 7.682275 5.978374 29 C 6.582193 7.081358 8.330992 6.648954 5.506441 30 C 7.544770 8.000481 9.446832 7.705914 6.308196 31 C 8.919257 9.322051 10.745921 9.012104 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408353 2.737249 3.781974 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948971 5.461812 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358556 6.879976 8.610880 6.914318 4.862315 46 H 4.565775 5.215198 6.215218 4.616321 3.711691 47 H 8.302438 8.732184 10.430358 8.657474 6.875671 48 H 7.044972 7.512914 8.580075 6.978058 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768870 4.309854 6.818474 4.531538 4.997269 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172500 25 C 4.903513 4.348006 7.244141 5.577246 5.081565 26 C 9.130880 9.162282 2.511288 10.496557 10.527544 27 C 8.118178 7.584781 2.481637 9.420186 8.956438 28 C 10.326413 10.156629 3.780551 11.684693 11.534947 29 C 9.439066 8.753253 3.761651 10.724051 10.114590 30 C 10.470783 9.979484 4.273669 11.794272 11.353720 31 C 11.816164 11.197156 5.702636 13.125251 12.561721 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471715 5.749788 34 H 2.893080 4.125305 4.782724 4.170701 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002812 5.346058 4.145049 3.845476 37 H 4.539225 4.631410 4.297477 5.500435 5.576096 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698918 4.800971 7.092641 4.389422 5.367629 43 H 7.578424 8.339429 2.219835 8.919569 9.591039 44 H 5.790818 4.899518 7.948316 6.361014 5.539909 45 H 9.254444 9.554132 2.745157 10.622535 10.893524 46 H 7.355403 6.624960 2.668191 8.612485 7.985061 47 H 11.257841 11.186769 4.656491 12.624899 12.563843 48 H 9.778543 8.835364 4.629256 11.008874 10.163574 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072185 8.852159 0.000000 24 C 7.805589 2.539338 9.806884 0.000000 25 C 2.089705 7.664058 5.631430 7.930225 0.000000 26 C 8.856906 3.029356 11.108791 1.403345 9.055471 27 C 7.956403 3.776028 9.766139 1.402929 7.724472 28 C 9.889634 4.412638 12.213305 2.425529 9.874087 29 C 9.088995 4.958487 11.000632 2.426025 8.664331 30 C 9.999931 5.220286 12.170213 2.803607 9.700660 31 C 11.223475 6.625639 13.440794 4.232593 10.773605 32 H 4.948959 4.213326 4.838796 5.688319 6.037979 33 H 3.201965 3.824654 6.133011 4.641711 3.870379 34 H 2.648002 4.605609 5.111624 6.043717 4.137127 35 H 6.404071 4.865815 5.735766 4.895353 6.522057 36 H 6.152004 5.780721 4.323226 6.395748 6.579452 37 H 7.008177 4.632918 5.936799 5.357814 7.591616 38 H 3.679109 5.669679 5.131057 5.619074 3.143055 39 H 4.692621 7.283770 3.373841 7.427693 4.288523 40 H 5.042612 8.511470 2.162420 9.983783 6.325011 41 H 5.782199 9.438060 2.144950 9.846248 5.548934 42 H 1.081164 6.942569 5.166384 8.195484 3.149278 43 H 7.612270 1.080614 9.823251 2.949015 8.470722 44 H 3.135245 8.483092 6.222860 8.493041 1.081409 45 H 9.018899 2.733371 11.352803 2.164892 9.444898 46 H 7.344968 4.039226 8.860535 2.146571 7.005515 47 H 10.747000 5.073336 13.203914 3.408825 10.792087 48 H 9.408116 5.900112 11.153535 3.409494 8.755163 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140474 8.076870 7.519649 8.393289 33 H 5.726212 4.945011 6.825812 6.182855 7.027889 34 H 7.074120 6.498753 8.292033 7.805543 8.620815 35 H 6.231088 4.686012 7.171653 5.872435 7.023138 36 H 7.688596 6.364384 8.747751 7.604513 8.716480 37 H 6.514660 5.552940 7.612918 6.804291 7.744581 38 H 6.945540 5.268753 7.798550 6.343936 7.541457 39 H 8.815691 7.029218 9.702190 8.105264 9.391206 40 H 11.151700 10.242954 12.388793 11.574236 12.588352 41 H 11.226539 9.499995 12.161287 10.580462 11.872499 42 H 9.178015 8.508185 10.291323 9.696819 10.532868 43 H 2.922753 4.322022 4.258670 5.322871 5.301757 44 H 9.617052 8.136597 10.323304 8.954005 10.023346 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344769 3.257869 0.000000 34 H 9.981568 2.609181 1.779648 0.000000 35 H 8.265166 3.059497 4.253878 4.743353 0.000000 36 H 9.995844 2.499026 4.713879 4.530876 1.776340 37 H 9.054167 2.476454 4.852335 4.878294 1.774386 38 H 8.708000 4.034412 2.593437 3.459705 3.483187 39 H 10.540159 4.309260 4.529280 4.583338 3.537611 40 H 13.946080 4.494157 6.149471 4.651479 6.451206 41 H 13.017692 5.796713 6.603376 6.120599 5.557134 42 H 11.802723 4.912386 3.586337 2.548796 6.839654 43 H 6.636520 5.146415 4.666354 5.387868 5.922138 44 H 10.998647 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841820 5.922732 7.089298 6.698126 46 H 4.598652 5.572179 4.465097 5.997008 3.825619 47 H 2.674798 8.955082 7.710621 9.129108 8.192147 48 H 2.675887 8.048525 6.678332 8.332603 6.087653 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681564 43 H 6.816082 5.593356 6.664919 8.344933 9.350638 44 H 7.263223 8.337615 3.667693 4.675050 7.143748 45 H 8.000815 6.729439 7.468093 9.319559 11.188593 46 H 5.531528 4.937861 4.364719 6.013003 9.487880 47 H 9.734428 8.528120 8.826511 10.759001 13.290947 48 H 7.849106 7.215606 6.434458 8.081278 11.917091 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483427 7.606899 0.000000 44 H 5.818813 4.166165 9.291846 0.000000 45 H 11.664050 9.217100 2.261055 10.089265 0.000000 46 H 8.481978 7.961207 4.792168 7.392821 4.297024 47 H 13.211955 11.101102 4.708319 11.248255 2.453835 48 H 10.525184 10.105634 6.344593 8.925390 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800844226 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3674. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3084 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 250. Iteration 1 A^-1*A deviation from orthogonality is 1.98D-15 for 3071 1962. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.81D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000559 -0.000002511 -0.000001704 2 9 0.000000358 -0.000001780 -0.000000164 3 9 -0.000000099 0.000001102 0.000000257 4 8 -0.000000282 0.000001108 0.000000455 5 7 0.000000171 -0.000000768 0.000002222 6 7 0.000000146 -0.000000225 -0.000001226 7 7 -0.000000211 0.000000247 0.000003096 8 7 0.000000007 -0.000000576 0.000004104 9 7 -0.000000253 0.000001809 -0.000000493 10 6 0.000000059 0.000000099 0.000000227 11 6 0.000000091 -0.000000274 -0.000001253 12 6 0.000000101 -0.000000883 0.000001064 13 6 0.000000065 0.000000339 0.000000150 14 6 -0.000000063 0.000000810 -0.000002118 15 6 0.000000061 -0.000000742 -0.000001164 16 6 -0.000000110 -0.000000591 -0.000000235 17 6 -0.000000381 0.000001514 0.000000337 18 6 0.000000216 -0.000001003 -0.000001158 19 6 0.000000039 -0.000000339 -0.000000140 20 6 -0.000000417 0.000001750 0.000000548 21 6 0.000000221 -0.000001527 0.000003042 22 6 0.000000397 -0.000002034 -0.000001529 23 6 -0.000000118 0.000000855 0.000000198 24 6 0.000000036 -0.000000372 -0.000001151 25 6 -0.000000222 0.000000185 0.000003967 26 6 0.000000362 -0.000000993 -0.000001300 27 6 -0.000000080 0.000000898 -0.000000808 28 6 0.000000178 -0.000000387 -0.000001368 29 6 -0.000000068 0.000001414 -0.000000448 30 6 -0.000000032 0.000000779 -0.000000792 31 6 -0.000000552 0.000001211 -0.000000456 32 1 0.000000249 -0.000001035 -0.000001530 33 1 0.000000135 -0.000001117 0.000001092 34 1 0.000000328 -0.000001874 0.000000774 35 1 -0.000000210 0.000001558 -0.000001867 36 1 -0.000000157 0.000001193 -0.000002109 37 1 0.000000006 0.000000526 -0.000003084 38 1 -0.000000258 0.000001177 0.000001395 39 1 -0.000000393 0.000002245 0.000000609 40 1 0.000000228 -0.000001081 -0.000000264 41 1 -0.000000490 0.000002714 0.000000676 42 1 0.000000284 -0.000002257 0.000002854 43 1 0.000000569 -0.000002883 -0.000001706 44 1 -0.000000330 0.000000959 0.000004710 45 1 0.000000393 -0.000001972 -0.000001608 46 1 -0.000000245 0.000001367 -0.000000542 47 1 0.000000161 -0.000000991 -0.000001345 48 1 -0.000000448 0.000002355 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000051 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= -1.18D-11 DEPred=-1.42D-12 R= 8.34D+00 Trust test= 8.34D+00 RLast= 1.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00068 0.00232 0.00285 0.00346 0.00527 Eigenvalues --- 0.00644 0.00977 0.01329 0.01448 0.01495 Eigenvalues --- 0.01795 0.01900 0.01956 0.02051 0.02063 Eigenvalues --- 0.02125 0.02132 0.02160 0.02162 0.02173 Eigenvalues --- 0.02174 0.02190 0.02202 0.02211 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02466 Eigenvalues --- 0.02505 0.02603 0.02753 0.02907 0.03897 Eigenvalues --- 0.04828 0.04927 0.05453 0.05601 0.05685 Eigenvalues --- 0.05772 0.05831 0.06169 0.06695 0.06981 Eigenvalues --- 0.07364 0.08217 0.08480 0.09336 0.12495 Eigenvalues --- 0.14622 0.15371 0.15559 0.15958 0.15997 Eigenvalues --- 0.16001 0.16003 0.16004 0.16004 0.16009 Eigenvalues --- 0.16032 0.16106 0.16169 0.16794 0.17305 Eigenvalues --- 0.17935 0.18942 0.19768 0.21913 0.22123 Eigenvalues --- 0.22702 0.22789 0.23340 0.23860 0.24057 Eigenvalues --- 0.24235 0.24612 0.24745 0.24878 0.25003 Eigenvalues --- 0.25055 0.25715 0.25827 0.26217 0.26979 Eigenvalues --- 0.27435 0.28280 0.28987 0.29596 0.30666 Eigenvalues --- 0.32154 0.32783 0.34118 0.34432 0.34484 Eigenvalues --- 0.34489 0.34550 0.34811 0.34944 0.35271 Eigenvalues --- 0.35396 0.35416 0.35443 0.35483 0.35523 Eigenvalues --- 0.35543 0.35621 0.35721 0.35940 0.36029 Eigenvalues --- 0.36456 0.41355 0.41813 0.42353 0.42645 Eigenvalues --- 0.42826 0.44422 0.44900 0.45483 0.46261 Eigenvalues --- 0.46610 0.46685 0.47344 0.47434 0.47572 Eigenvalues --- 0.48034 0.48719 0.49089 0.50018 0.51990 Eigenvalues --- 0.53085 0.54069 0.55808 0.56736 0.61487 Eigenvalues --- 0.63628 0.66385 1.26157 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 32 31 30 29 28 27 26 25 24 23 RFO step: Lambda=-3.96278652D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18604 0.81396 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 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-0.00000 -0.00000 -3.13993 D97 3.14088 -0.00000 -0.00000 -0.00000 -0.00000 3.14088 D98 -0.00243 -0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13678 0.00000 -0.00000 -0.00000 -0.00000 -3.13678 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00000 0.00000 -0.00000 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 -0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-4.134301D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720582 2.572129 2 9 0 -3.568669 -1.110785 1.745519 3 9 0 -7.012475 -1.111385 -1.421985 4 8 0 -0.870877 0.268622 -1.268136 5 7 0 -2.116378 2.042201 0.709450 6 7 0 1.546303 -1.023603 0.239134 7 7 0 -1.807977 2.736011 -0.408254 8 7 0 -3.470227 3.763713 0.716442 9 7 0 8.641673 0.969532 -1.663924 10 6 0 -1.557700 -0.217215 -0.142853 11 6 0 -0.888938 -1.569576 0.262745 12 6 0 -1.426308 0.804081 1.011944 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805619 -2.526567 -0.929577 15 6 0 0.475066 -1.390089 0.874466 16 6 0 -3.968623 -0.892778 0.471571 17 6 0 -3.517895 -0.263999 -1.770260 18 6 0 2.648261 -0.974212 1.063733 19 6 0 -5.305125 -1.117974 0.185331 20 6 0 -4.850769 -0.476842 -2.109093 21 6 0 -3.108924 2.666775 1.363132 22 6 0 2.400801 -1.320534 2.369782 23 6 0 -5.723942 -0.900685 -1.119200 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650077 3.756348 -0.359992 26 6 0 5.123708 -0.597737 1.256076 27 6 0 4.007693 -0.131728 -0.833815 28 6 0 6.332110 -0.203692 0.705795 29 6 0 5.211371 0.264024 -1.395383 30 6 0 6.383512 0.231329 -0.627071 31 6 0 7.628229 0.638176 -1.199049 32 1 0 -1.532965 -2.012613 1.028654 33 1 0 -0.366513 1.026409 1.160732 34 1 0 -1.844484 0.412609 1.939192 35 1 0 -0.148431 -2.116439 -1.697664 36 1 0 -1.795879 -2.689943 -1.362420 37 1 0 -0.407196 -3.492166 -0.607314 38 1 0 -1.058943 1.225541 -1.330613 39 1 0 -2.811903 0.059094 -2.526915 40 1 0 -5.991246 -1.450693 0.954950 41 1 0 -5.211339 -0.319956 -3.119401 42 1 0 -3.524134 2.297216 2.290462 43 1 0 3.083844 -1.358022 3.206307 44 1 0 -2.663330 4.517484 -1.128069 45 1 0 5.106120 -0.939059 2.285854 46 1 0 3.095974 -0.108434 -1.420060 47 1 0 7.239299 -0.232910 1.299849 48 1 0 5.250625 0.599971 -2.426205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436907 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082423 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332892 8.718928 3.128013 4.799539 7 N 5.939307 4.747274 6.551099 2.775889 1.351201 8 N 7.163235 4.982913 6.394292 4.786526 2.190105 9 N 9.353916 12.846964 15.793705 9.546546 11.068838 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678912 2.965562 6.387353 2.407070 1.449358 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098173 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228887 1.352935 3.591432 3.737842 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255694 9.976343 4.400748 5.650314 19 C 6.534262 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965240 3.824598 6.104841 4.205183 1.342587 22 C 1.712817 6.005687 10.150419 5.144293 5.871081 23 C 7.495348 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633726 11.135699 5.195170 6.600189 25 C 7.080887 5.382005 6.622173 4.019267 2.089699 26 C 4.705557 8.721250 12.438761 6.561804 7.725731 27 C 4.975188 8.063051 11.079250 4.914200 6.679212 28 C 6.080283 9.996463 13.543608 7.483483 8.741911 29 C 6.293189 9.425735 12.301012 6.083581 7.828674 30 C 6.768106 10.318738 13.486558 7.282755 8.792819 31 C 8.193123 11.708965 14.746555 8.507417 10.028510 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308908 6.350450 3.354937 2.059554 35 H 4.380739 4.956296 6.942711 2.528822 5.192426 36 H 4.784361 3.910985 5.450529 3.101231 5.175766 37 H 3.818526 4.604531 7.068346 3.846455 5.940066 38 H 5.212963 4.606489 6.396414 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935520 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871164 3.451582 6.129384 4.880429 2.132232 43 H 2.447697 6.815494 11.109346 6.189219 6.696127 44 H 8.014988 6.383930 7.119384 4.613603 3.130920 45 H 4.437184 8.693298 12.674310 7.057892 7.971038 46 H 4.904182 7.446010 10.158084 3.987626 6.027326 47 H 6.780323 10.852717 14.535926 8.521797 9.646418 48 H 7.116508 9.905045 12.422594 6.238886 8.135422 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611734 10.672036 12.655896 0.000000 10 C 3.229707 2.975671 4.499326 10.380233 0.000000 11 C 2.495805 4.453419 5.942462 10.049461 1.562252 12 C 3.574084 2.427959 3.608926 10.418824 1.547212 13 C 4.671927 3.426351 4.411306 11.825715 1.535088 14 C 3.025942 5.382493 7.026887 10.100164 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521371 4.313999 4.689485 12.924709 2.578071 17 C 5.500978 3.711999 4.733753 12.222439 2.548138 18 C 1.377212 5.982521 7.746253 6.865802 4.440608 19 C 6.852289 5.237899 5.242117 14.222890 3.868109 20 C 6.836347 4.740660 5.279379 13.577045 3.844191 21 C 6.045940 2.198878 1.323639 12.252356 3.604398 22 C 2.314734 6.472006 7.940534 7.775839 4.816677 23 C 7.397070 5.391269 5.495946 14.497080 4.333354 24 C 2.453501 6.693209 8.587757 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703427 4.126699 26 C 3.743442 7.869697 9.652418 4.833095 6.836886 27 C 2.829329 6.498234 8.573042 4.834835 5.608773 28 C 4.877907 8.726052 10.574792 3.510855 7.935332 29 C 4.214541 7.507090 9.595717 3.512382 6.900779 30 C 5.071859 8.568652 10.553622 2.592162 7.968595 31 C 6.466815 9.698879 11.688191 1.163175 9.285932 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951399 2.731716 4.162123 9.440834 2.159829 34 H 4.055901 3.303033 3.920211 11.101896 2.194045 35 H 2.795997 5.287999 7.172058 9.316131 2.830287 36 H 4.063477 5.509225 6.983895 11.064591 2.767392 37 H 3.259821 6.386861 7.986380 10.144220 3.502097 38 H 3.782864 1.921800 4.055495 9.709717 1.934187 39 H 5.274203 3.558437 4.967590 11.522069 2.707975 40 H 7.583498 6.073430 5.796762 15.061152 4.731064 41 H 7.578958 5.317154 5.866985 13.988822 4.713754 42 H 6.398837 3.228127 2.151990 12.861057 4.013758 43 H 3.358569 7.331853 8.682594 7.747653 5.836287 44 H 7.091819 2.103190 2.149761 11.860784 4.960892 45 H 4.107129 8.280646 9.906203 5.634146 7.129248 46 H 2.447844 5.758763 7.916638 5.654755 4.826984 47 H 5.844700 9.673950 11.445842 3.492344 8.914528 48 H 4.843762 7.645826 9.794833 3.495262 7.227363 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489545 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807137 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583064 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564976 7.047592 5.331955 3.584022 25 C 5.644012 3.477888 4.237359 6.572783 6.146236 26 C 6.171150 6.702791 8.342755 6.607146 4.731101 27 C 5.219851 5.814717 7.061218 5.377025 4.120819 28 C 7.362436 7.829584 9.446209 7.682276 5.978374 29 C 6.582192 7.081361 8.330993 6.648951 5.506441 30 C 7.544770 8.000481 9.446832 7.705914 6.308196 31 C 8.919256 9.322052 10.745920 9.012103 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628820 5.714712 3.427687 5.392108 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948971 5.461812 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358557 6.879971 8.610879 6.914321 4.862315 46 H 4.565774 5.215205 6.215220 4.616316 3.711690 47 H 8.302439 8.732181 10.430357 8.657477 6.875671 48 H 7.044971 7.512920 8.580077 6.978053 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768871 4.309854 6.818475 4.531539 4.997269 22 C 6.660011 7.299807 1.373659 8.012126 8.564893 23 C 2.368916 2.386606 8.652421 1.387236 1.386348 24 C 7.918212 7.803905 1.470274 9.269669 9.172499 25 C 4.903513 4.348006 7.244141 5.577246 5.081564 26 C 9.130880 9.162281 2.511288 10.496557 10.527543 27 C 8.118180 7.584781 2.481637 9.420187 8.956438 28 C 10.326413 10.156628 3.780551 11.684693 11.534946 29 C 9.439068 8.753253 3.761651 10.724052 10.114590 30 C 10.470784 9.979484 4.273669 11.794272 11.353720 31 C 11.816165 11.197155 5.702636 13.125251 12.561720 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560349 3.845789 4.092857 5.579794 4.996952 36 H 3.363649 3.002812 5.346058 4.145049 3.845476 37 H 4.539225 4.631410 4.297477 5.500435 5.576096 38 H 4.025094 2.908344 4.931041 5.081359 4.228721 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389422 5.367629 43 H 7.578424 8.339428 2.219835 8.919570 9.591039 44 H 5.790818 4.899517 7.948315 6.361013 5.539909 45 H 9.254443 9.554131 2.745157 10.622535 10.893523 46 H 7.355405 6.624961 2.668191 8.612486 7.985062 47 H 11.257840 11.186767 4.656491 12.624898 12.563841 48 H 9.778544 8.835364 4.629256 11.008875 10.163574 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805589 2.539338 9.806884 0.000000 25 C 2.089705 7.664057 5.631430 7.930225 0.000000 26 C 8.856902 3.029356 11.108791 1.403345 9.055466 27 C 7.956408 3.776029 9.766139 1.402929 7.724477 28 C 9.889631 4.412638 12.213304 2.425529 9.874083 29 C 9.089000 4.958488 11.000632 2.426025 8.664337 30 C 9.999932 5.220286 12.170213 2.803607 9.700661 31 C 11.223476 6.625639 13.440794 4.232593 10.773606 32 H 4.948959 4.213326 4.838797 5.688319 6.037979 33 H 3.201965 3.824653 6.133011 4.641711 3.870379 34 H 2.648002 4.605609 5.111625 6.043718 4.137127 35 H 6.404071 4.865815 5.735765 4.895353 6.522057 36 H 6.152004 5.780721 4.323226 6.395748 6.579452 37 H 7.008177 4.632918 5.936800 5.357814 7.591616 38 H 3.679108 5.669679 5.131057 5.619074 3.143055 39 H 4.692620 7.283770 3.373841 7.427692 4.288523 40 H 5.042612 8.511471 2.162420 9.983784 6.325011 41 H 5.782199 9.438059 2.144950 9.846247 5.548933 42 H 1.081164 6.942570 5.166384 8.195485 3.149278 43 H 7.612270 1.080614 9.823251 2.949016 8.470721 44 H 3.135245 8.483092 6.222860 8.493040 1.081409 45 H 9.018891 2.733371 11.352802 2.164892 9.444890 46 H 7.344978 4.039226 8.860536 2.146571 7.005526 47 H 10.746994 5.073336 13.203913 3.408825 10.792080 48 H 9.408125 5.900112 11.153536 3.409494 8.755173 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726209 4.945016 6.825809 6.182860 7.027890 34 H 7.074118 6.498757 8.292031 7.805547 8.620816 35 H 6.231090 4.686009 7.171654 5.872432 7.023137 36 H 7.688598 6.364381 8.747752 7.604510 8.716479 37 H 6.514663 5.552935 7.612921 6.804287 7.744580 38 H 6.945537 5.268757 7.798547 6.343939 7.541457 39 H 8.815689 7.029218 9.702188 8.105264 9.391205 40 H 11.151700 10.242955 12.388793 11.574237 12.588352 41 H 11.226538 9.499994 12.161285 10.580461 11.872497 42 H 9.178011 8.508190 10.291320 9.696824 10.532870 43 H 2.922753 4.322022 4.258670 5.322872 5.301757 44 H 9.617047 8.136603 10.323299 8.954010 10.023346 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344770 3.257869 0.000000 34 H 9.981569 2.609182 1.779648 0.000000 35 H 8.265165 3.059497 4.253878 4.743353 0.000000 36 H 9.995843 2.499026 4.713880 4.530876 1.776340 37 H 9.054166 2.476454 4.852336 4.878295 1.774386 38 H 8.708000 4.034412 2.593437 3.459705 3.483187 39 H 10.540158 4.309260 4.529279 4.583338 3.537610 40 H 13.946081 4.494158 6.149471 4.651480 6.451206 41 H 13.017691 5.796713 6.603376 6.120599 5.557133 42 H 11.802724 4.912387 3.586337 2.548796 6.839654 43 H 6.636520 5.146415 4.666353 5.387868 5.922139 44 H 10.998648 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841822 5.922726 7.089293 6.698130 46 H 4.598652 5.572178 4.465106 5.997014 3.825613 47 H 2.674798 8.955082 7.710617 9.129105 8.192149 48 H 2.675887 8.048524 6.678339 8.332608 6.087648 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950459 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681565 43 H 6.816082 5.593356 6.664918 8.344932 9.350639 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000819 6.729445 7.468088 9.319558 11.188593 46 H 5.531523 4.937853 4.364726 6.013004 9.487882 47 H 9.734430 8.528124 8.826507 10.758998 13.290947 48 H 7.849102 7.215600 6.434463 8.081278 11.917093 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606899 0.000000 44 H 5.818813 4.166165 9.291845 0.000000 45 H 11.664049 9.217092 2.261054 10.089256 0.000000 46 H 8.481978 7.961216 4.792169 7.392832 4.297024 47 H 13.211954 11.101096 4.708319 11.248248 2.453834 48 H 10.525183 10.105642 6.344593 8.925399 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800284421 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 754. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2273 2113. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 3458 3152. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000473 -0.000002440 -0.000001655 2 9 0.000000294 -0.000001730 -0.000000458 3 9 -0.000000273 0.000001072 0.000000211 4 8 -0.000000232 0.000001115 0.000000472 5 7 -0.000000020 -0.000000751 0.000002443 6 7 0.000000076 -0.000000227 -0.000001121 7 7 -0.000000071 0.000000348 0.000002801 8 7 0.000000090 -0.000000877 0.000004198 9 7 -0.000000320 0.000001784 -0.000000463 10 6 -0.000000044 0.000000045 0.000000124 11 6 0.000000084 -0.000000294 -0.000001210 12 6 0.000000164 -0.000001052 0.000001063 13 6 -0.000000132 0.000000329 0.000000138 14 6 -0.000000072 0.000000818 -0.000002135 15 6 0.000000216 -0.000000761 -0.000001258 16 6 0.000000207 -0.000000574 0.000000022 17 6 -0.000000217 0.000001514 0.000000492 18 6 0.000000189 -0.000000937 -0.000001338 19 6 0.000000126 -0.000000361 0.000000022 20 6 -0.000000300 0.000001810 0.000000399 21 6 0.000000068 -0.000001296 0.000003067 22 6 0.000000441 -0.000002095 -0.000001515 23 6 -0.000000189 0.000000844 0.000000183 24 6 0.000000146 -0.000000363 -0.000001079 25 6 -0.000000256 0.000000252 0.000004036 26 6 0.000000166 -0.000001034 -0.000001333 27 6 -0.000000160 0.000000857 -0.000000681 28 6 0.000000095 -0.000000519 -0.000001052 29 6 -0.000000315 0.000001433 -0.000000601 30 6 -0.000000129 0.000000762 -0.000000794 31 6 -0.000000102 0.000001359 -0.000000659 32 1 0.000000244 -0.000001016 -0.000001535 33 1 0.000000177 -0.000001088 0.000001099 34 1 0.000000312 -0.000001871 0.000000768 35 1 -0.000000224 0.000001545 -0.000001848 36 1 -0.000000135 0.000001193 -0.000002101 37 1 0.000000002 0.000000538 -0.000003085 38 1 -0.000000260 0.000001186 0.000001404 39 1 -0.000000430 0.000002235 0.000000609 40 1 0.000000187 -0.000001093 -0.000000253 41 1 -0.000000526 0.000002713 0.000000644 42 1 0.000000342 -0.000002241 0.000002755 43 1 0.000000584 -0.000002891 -0.000001682 44 1 -0.000000313 0.000000938 0.000004709 45 1 0.000000419 -0.000001970 -0.000001665 46 1 -0.000000224 0.000001391 -0.000000538 47 1 0.000000256 -0.000000997 -0.000001341 48 1 -0.000000414 0.000002394 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004709 RMS 0.000001282 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 0.000000024 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= 2.27D-12 DEPred=-4.13D-12 R=-5.50D-01 Trust test=-5.50D-01 RLast= 1.43D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00249 0.00281 0.00352 0.00521 Eigenvalues --- 0.00628 0.00973 0.01330 0.01449 0.01491 Eigenvalues --- 0.01794 0.01879 0.01952 0.02048 0.02062 Eigenvalues --- 0.02125 0.02132 0.02155 0.02161 0.02173 Eigenvalues --- 0.02174 0.02190 0.02202 0.02209 0.02230 Eigenvalues --- 0.02239 0.02260 0.02268 0.02285 0.02463 Eigenvalues --- 0.02505 0.02606 0.02729 0.02907 0.03888 Eigenvalues --- 0.04803 0.04916 0.05447 0.05597 0.05685 Eigenvalues --- 0.05754 0.05826 0.06138 0.06708 0.06971 Eigenvalues --- 0.07362 0.08149 0.08473 0.09331 0.12441 Eigenvalues --- 0.14544 0.15046 0.15582 0.15960 0.15998 Eigenvalues --- 0.16000 0.16003 0.16003 0.16005 0.16009 Eigenvalues --- 0.16036 0.16100 0.16162 0.16789 0.17333 Eigenvalues --- 0.17890 0.18933 0.19855 0.21908 0.22073 Eigenvalues --- 0.22675 0.22721 0.23329 0.23772 0.24088 Eigenvalues --- 0.24244 0.24614 0.24756 0.24875 0.24999 Eigenvalues --- 0.25056 0.25712 0.25824 0.26152 0.26983 Eigenvalues --- 0.27453 0.28217 0.29017 0.29593 0.30575 Eigenvalues --- 0.32158 0.32838 0.34220 0.34431 0.34482 Eigenvalues --- 0.34490 0.34554 0.34819 0.34920 0.35258 Eigenvalues --- 0.35397 0.35402 0.35441 0.35481 0.35527 Eigenvalues --- 0.35544 0.35623 0.35707 0.35919 0.36017 Eigenvalues --- 0.36604 0.41360 0.41902 0.42300 0.42390 Eigenvalues --- 0.42846 0.44194 0.44900 0.45505 0.46277 Eigenvalues --- 0.46573 0.46665 0.47363 0.47428 0.47571 Eigenvalues --- 0.48027 0.48709 0.49133 0.49942 0.52047 Eigenvalues --- 0.53150 0.54086 0.55752 0.56646 0.61431 Eigenvalues --- 0.63587 0.66678 1.26133 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 33 32 31 30 29 28 27 26 25 24 RFO step: Lambda=-4.25280825D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.62918617D-04 Skip linear search -- no minimum in search direction. 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 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 D5 -2.79782 0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 0.00000 0.00000 -0.98591 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0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-8.782837D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720584 2.572126 2 9 0 -3.568668 -1.110789 1.745517 3 9 0 -7.012476 -1.111383 -1.421984 4 8 0 -0.870878 0.268626 -1.268137 5 7 0 -2.116379 2.042200 0.709453 6 7 0 1.546303 -1.023603 0.239131 7 7 0 -1.807980 2.736012 -0.408250 8 7 0 -3.470228 3.763712 0.716451 9 7 0 8.641676 0.969526 -1.663923 10 6 0 -1.557700 -0.217214 -0.142854 11 6 0 -0.888938 -1.569575 0.262741 12 6 0 -1.426308 0.804080 1.011945 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929584 15 6 0 0.475066 -1.390090 0.874462 16 6 0 -3.968622 -0.892779 0.471570 17 6 0 -3.517897 -0.263995 -1.770260 18 6 0 2.648261 -0.974212 1.063731 19 6 0 -5.305125 -1.117974 0.185331 20 6 0 -4.850770 -0.476838 -2.109092 21 6 0 -3.108923 2.666773 1.363139 22 6 0 2.400800 -1.320535 2.369780 23 6 0 -5.723943 -0.900683 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650080 3.756349 -0.359984 26 6 0 5.123704 -0.597717 1.256082 27 6 0 4.007698 -0.131749 -0.833822 28 6 0 6.332107 -0.203674 0.705802 29 6 0 5.211377 0.264002 -1.395390 30 6 0 6.383514 0.231326 -0.627070 31 6 0 7.628231 0.638171 -1.199048 32 1 0 -1.532964 -2.012615 1.028648 33 1 0 -0.366513 1.026408 1.160732 34 1 0 -1.844482 0.412606 1.939193 35 1 0 -0.148430 -2.116434 -1.697669 36 1 0 -1.795878 -2.689940 -1.362427 37 1 0 -0.407195 -3.492163 -0.607323 38 1 0 -1.058946 1.225545 -1.330612 39 1 0 -2.811905 0.059099 -2.526915 40 1 0 -5.991245 -1.450695 0.954950 41 1 0 -5.211341 -0.319950 -3.119400 42 1 0 -3.524133 2.297212 2.290469 43 1 0 3.083842 -1.358024 3.206306 44 1 0 -2.663334 4.517487 -1.128060 45 1 0 5.106113 -0.939021 2.285866 46 1 0 3.095982 -0.108470 -1.420072 47 1 0 7.239292 -0.232876 1.299861 48 1 0 5.250635 0.599932 -2.426217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082421 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799541 7 N 5.939306 4.747274 6.551098 2.775889 1.351201 8 N 7.163232 4.982913 6.394292 4.786526 2.190105 9 N 9.353917 12.846965 15.793708 9.546550 11.068844 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098174 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478720 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824598 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195172 6.600190 25 C 7.080886 5.382004 6.622172 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561803 7.725721 27 C 4.975189 8.063054 11.079254 4.914208 6.679227 28 C 6.080283 9.996460 13.543608 7.483482 8.741904 29 C 6.293189 9.425738 12.301016 6.083588 7.828688 30 C 6.768107 10.318738 13.486560 7.282758 8.792823 31 C 8.193123 11.708966 14.746558 8.507421 10.028514 32 H 2.769297 2.339077 6.069833 3.304185 4.108988 33 H 3.283208 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308908 6.350450 3.354936 2.059554 35 H 4.380740 4.956297 6.942713 2.528821 5.192427 36 H 4.784361 3.910987 5.450530 3.101230 5.175766 37 H 3.818528 4.604532 7.068347 3.846454 5.940066 38 H 5.212963 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609188 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460647 42 H 5.871160 3.451583 6.129386 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696125 44 H 8.014987 6.383929 7.119382 4.613604 3.130920 45 H 4.437184 8.693291 12.674307 7.057888 7.971019 46 H 4.904183 7.446017 10.158089 3.987640 6.027352 47 H 6.780323 10.852712 14.535925 8.521795 9.646405 48 H 7.116508 9.905051 12.422599 6.238897 8.135444 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672043 12.655903 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427960 3.608926 10.418827 1.547212 13 C 4.671928 3.426351 4.411307 11.825718 1.535088 14 C 3.025942 5.382493 7.026887 10.100162 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313998 4.689485 12.924711 2.578071 17 C 5.500980 3.711998 4.733754 12.222442 2.548138 18 C 1.377212 5.982522 7.746252 6.865803 4.440608 19 C 6.852289 5.237897 5.242117 14.222893 3.868109 20 C 6.836348 4.740658 5.279380 13.577049 3.844191 21 C 6.045941 2.198878 1.323639 12.252361 3.604398 22 C 2.314734 6.472005 7.940531 7.775839 4.816676 23 C 7.397071 5.391267 5.495946 14.497083 4.333354 24 C 2.453501 6.693212 8.587758 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703435 4.126699 26 C 3.743443 7.869689 9.652406 4.833095 6.836883 27 C 2.829328 6.498252 8.573059 4.834835 5.608779 28 C 4.877908 8.726046 10.574783 3.510855 7.935330 29 C 4.214541 7.507107 9.595734 3.512382 6.900785 30 C 5.071859 8.568658 10.553626 2.592162 7.968597 31 C 6.466816 9.698886 11.688197 1.163175 9.285934 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951400 2.731717 4.162122 9.440837 2.159829 34 H 4.055901 3.303034 3.920211 11.101898 2.194045 35 H 2.795997 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983895 11.064590 2.767392 37 H 3.259821 6.386861 7.986380 10.144218 3.502097 38 H 3.782867 1.921800 4.055495 9.709722 1.934187 39 H 5.274205 3.558436 4.967591 11.522073 2.707974 40 H 7.583498 6.073428 5.796761 15.061154 4.731064 41 H 7.578959 5.317152 5.866986 13.988826 4.713754 42 H 6.398837 3.228127 2.151990 12.861060 4.013758 43 H 3.358569 7.331852 8.682591 7.747654 5.836286 44 H 7.091822 2.103190 2.149762 11.860794 4.960892 45 H 4.107131 8.280629 9.906179 5.634146 7.129242 46 H 2.447842 5.758794 7.916668 5.654756 4.826994 47 H 5.844700 9.673938 11.445825 3.492344 8.914525 48 H 4.843761 7.645853 9.794861 3.495262 7.227372 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171151 6.702783 8.342753 6.607151 4.731102 27 C 5.219850 5.814728 7.061223 5.377019 4.120819 28 C 7.362437 7.829579 9.446208 7.682280 5.978374 29 C 6.582192 7.081371 8.330997 6.648945 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919257 9.322055 10.745923 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358559 6.879957 8.610875 6.914331 4.862316 46 H 4.565772 5.215224 6.215228 4.616302 3.711689 47 H 8.302440 8.732171 10.430354 8.657483 6.875672 48 H 7.044970 7.512935 8.580084 6.978043 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818474 4.531539 4.997270 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269669 9.172501 25 C 4.903512 4.348005 7.244142 5.577245 5.081564 26 C 9.130877 9.162280 2.511288 10.496555 10.527542 27 C 8.118184 7.584787 2.481637 9.420191 8.956443 28 C 10.326411 10.156628 3.780551 11.684691 11.534946 29 C 9.439072 8.753258 3.761651 10.724055 10.114594 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845790 4.092857 5.579795 4.996953 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539226 4.631410 4.297477 5.500436 5.576097 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800973 7.092640 4.389423 5.367631 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790817 4.899517 7.948317 6.361012 5.539908 45 H 9.254438 9.554128 2.745158 10.622530 10.893521 46 H 7.355412 6.624969 2.668191 8.612492 7.985068 47 H 11.257837 11.186766 4.656491 12.624895 12.563841 48 H 9.778550 8.835371 4.629256 11.008880 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805589 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631429 7.930228 0.000000 26 C 8.856891 3.029356 11.108789 1.403345 9.055456 27 C 7.956423 3.776029 9.766143 1.402929 7.724496 28 C 9.889622 4.412638 12.213304 2.425529 9.874076 29 C 9.089015 4.958488 11.000636 2.426025 8.664356 30 C 9.999935 5.220286 12.170215 2.803607 9.700667 31 C 11.223481 6.625640 13.440796 4.232593 10.773613 32 H 4.948960 4.213325 4.838796 5.688319 6.037979 33 H 3.201965 3.824651 6.133011 4.641711 3.870379 34 H 2.648002 4.605606 5.111625 6.043717 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395748 6.579452 37 H 7.008177 4.632920 5.936800 5.357814 7.591617 38 H 3.679109 5.669679 5.131056 5.619077 3.143056 39 H 4.692621 7.283770 3.373841 7.427694 4.288523 40 H 5.042612 8.511469 2.162420 9.983784 6.325009 41 H 5.782199 9.438059 2.144950 9.846249 5.548932 42 H 1.081164 6.942565 5.166385 8.195483 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470720 44 H 3.135245 8.483091 6.222858 8.493044 1.081409 45 H 9.018869 2.733370 11.352800 2.164892 9.444869 46 H 7.345004 4.039227 8.860542 2.146571 7.005558 47 H 10.746978 5.073336 13.203912 3.408825 10.792066 48 H 9.408148 5.900113 11.153542 3.409494 8.755203 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726200 4.945028 6.825802 6.182871 7.027891 34 H 7.074109 6.498765 8.292025 7.805555 8.620817 35 H 6.231095 4.686002 7.171659 5.872426 7.023137 36 H 7.688603 6.364375 8.747756 7.604505 8.716478 37 H 6.514671 5.552925 7.612927 6.804277 7.744578 38 H 6.945533 5.268769 7.798545 6.343951 7.541461 39 H 8.815689 7.029223 9.702189 8.105270 9.391209 40 H 11.151697 10.242958 12.388791 11.574240 12.588353 41 H 11.226539 9.499999 12.161287 10.580466 11.872501 42 H 9.177998 8.508203 10.291310 9.696836 10.532871 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617038 8.136624 10.323293 8.954031 10.023354 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344773 3.257870 0.000000 34 H 9.981570 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499026 4.713879 4.530877 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537611 40 H 13.946082 4.494158 6.149471 4.651480 6.451208 41 H 13.017695 5.796713 6.603376 6.120599 5.557134 42 H 11.802727 4.912387 3.586336 2.548795 6.839655 43 H 6.636521 5.146414 4.666351 5.387865 5.922139 44 H 10.998657 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841824 5.922709 7.089278 6.698140 46 H 4.598652 5.572176 4.465129 5.997030 3.825597 47 H 2.674798 8.955083 7.710605 9.129094 8.192156 48 H 2.675887 8.048522 6.678356 8.332621 6.087637 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421694 0.000000 40 H 4.950461 6.147349 6.059177 4.950865 0.000000 41 H 4.513224 6.281185 4.778149 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359440 4.681566 43 H 6.816083 5.593358 6.664918 8.344932 9.350636 44 H 7.263222 8.337615 3.667693 4.675049 7.143746 45 H 8.000828 6.729461 7.468079 9.319556 11.188588 46 H 5.531511 4.937833 4.364748 6.013012 9.487887 47 H 9.734436 8.528134 8.826502 10.758998 13.290943 48 H 7.849092 7.215584 6.434481 8.081286 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818812 4.166165 9.291845 0.000000 45 H 11.664048 9.217069 2.261051 10.089236 0.000000 46 H 8.481985 7.961240 4.792171 7.392866 4.297025 47 H 13.211954 11.101079 4.708318 11.248233 2.453834 48 H 10.525190 10.105663 6.344595 8.925433 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799375576 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2638. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1625 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3194. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1623 966. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000427 -0.000002324 -0.000001621 2 9 0.000000303 -0.000001732 -0.000000415 3 9 -0.000000236 0.000001080 0.000000224 4 8 -0.000000204 0.000001112 0.000000473 5 7 -0.000000031 -0.000000817 0.000002509 6 7 0.000000062 -0.000000201 -0.000001075 7 7 -0.000000046 0.000000348 0.000002721 8 7 0.000000075 -0.000000956 0.000004168 9 7 -0.000000296 0.000001793 -0.000000475 10 6 -0.000000037 0.000000048 0.000000124 11 6 0.000000102 -0.000000315 -0.000001212 12 6 0.000000193 -0.000001077 0.000001048 13 6 -0.000000118 0.000000331 0.000000139 14 6 -0.000000080 0.000000831 -0.000002136 15 6 0.000000237 -0.000000822 -0.000001323 16 6 0.000000171 -0.000000585 -0.000000008 17 6 -0.000000247 0.000001513 0.000000472 18 6 0.000000157 -0.000000865 -0.000001371 19 6 0.000000088 -0.000000354 -0.000000022 20 6 -0.000000323 0.000001796 0.000000423 21 6 0.000000058 -0.000001175 0.000003033 22 6 0.000000492 -0.000002196 -0.000001519 23 6 -0.000000170 0.000000843 0.000000191 24 6 0.000000146 -0.000000352 -0.000001082 25 6 -0.000000257 0.000000303 0.000004117 26 6 0.000000189 -0.000001034 -0.000001347 27 6 -0.000000150 0.000000863 -0.000000676 28 6 0.000000117 -0.000000504 -0.000001112 29 6 -0.000000271 0.000001442 -0.000000569 30 6 -0.000000108 0.000000769 -0.000000796 31 6 -0.000000220 0.000001318 -0.000000601 32 1 0.000000230 -0.000001020 -0.000001524 33 1 0.000000178 -0.000001088 0.000001098 34 1 0.000000307 -0.000001862 0.000000778 35 1 -0.000000228 0.000001542 -0.000001844 36 1 -0.000000139 0.000001189 -0.000002108 37 1 0.000000002 0.000000535 -0.000003084 38 1 -0.000000254 0.000001203 0.000001389 39 1 -0.000000433 0.000002234 0.000000610 40 1 0.000000191 -0.000001089 -0.000000261 41 1 -0.000000523 0.000002709 0.000000657 42 1 0.000000340 -0.000002257 0.000002770 43 1 0.000000590 -0.000002907 -0.000001682 44 1 -0.000000309 0.000000922 0.000004709 45 1 0.000000423 -0.000001992 -0.000001662 46 1 -0.000000228 0.000001408 -0.000000533 47 1 0.000000242 -0.000001012 -0.000001358 48 1 -0.000000420 0.000002406 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004709 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000026 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 Trust test= 0.00D+00 RLast= 3.68D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00262 0.00271 0.00347 0.00520 Eigenvalues --- 0.00637 0.00974 0.01321 0.01454 0.01490 Eigenvalues --- 0.01795 0.01891 0.01956 0.02049 0.02062 Eigenvalues --- 0.02125 0.02132 0.02157 0.02162 0.02173 Eigenvalues --- 0.02174 0.02190 0.02202 0.02208 0.02230 Eigenvalues --- 0.02239 0.02260 0.02268 0.02285 0.02458 Eigenvalues --- 0.02506 0.02611 0.02722 0.02904 0.03891 Eigenvalues --- 0.04819 0.04922 0.05448 0.05597 0.05684 Eigenvalues --- 0.05756 0.05836 0.06154 0.06700 0.06993 Eigenvalues --- 0.07368 0.08200 0.08474 0.09329 0.12463 Eigenvalues --- 0.14610 0.15048 0.15564 0.15959 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16040 0.16096 0.16160 0.16808 0.17352 Eigenvalues --- 0.17886 0.18936 0.19890 0.21889 0.22058 Eigenvalues --- 0.22689 0.22712 0.23332 0.23809 0.24080 Eigenvalues --- 0.24213 0.24610 0.24759 0.24879 0.25004 Eigenvalues --- 0.25060 0.25711 0.25830 0.26176 0.26951 Eigenvalues --- 0.27478 0.28192 0.29025 0.29607 0.30596 Eigenvalues --- 0.32127 0.32798 0.33946 0.34432 0.34475 Eigenvalues --- 0.34491 0.34551 0.34808 0.34944 0.35293 Eigenvalues --- 0.35396 0.35412 0.35440 0.35481 0.35527 Eigenvalues --- 0.35546 0.35624 0.35690 0.35939 0.36022 Eigenvalues --- 0.36510 0.41341 0.41733 0.42324 0.42367 Eigenvalues --- 0.42857 0.44232 0.44880 0.45506 0.46272 Eigenvalues --- 0.46621 0.46694 0.47365 0.47459 0.47573 Eigenvalues --- 0.48037 0.48697 0.49155 0.49784 0.51986 Eigenvalues --- 0.53148 0.54089 0.55749 0.56620 0.61321 Eigenvalues --- 0.63537 0.66427 1.26170 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 34 33 32 31 30 29 28 27 26 25 RFO step: Lambda=-1.12075558D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.85469701D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004446 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000292 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.127304D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720569 2.572138 2 9 0 -3.568670 -1.110774 1.745524 3 9 0 -7.012474 -1.111396 -1.421980 4 8 0 -0.870877 0.268616 -1.268139 5 7 0 -2.116378 2.042205 0.709438 6 7 0 1.546302 -1.023602 0.239138 7 7 0 -1.807975 2.736010 -0.408269 8 7 0 -3.470231 3.763714 0.716417 9 7 0 8.641672 0.969539 -1.663920 10 6 0 -1.557700 -0.217216 -0.142852 11 6 0 -0.888938 -1.569574 0.262753 12 6 0 -1.426308 0.804087 1.011939 13 6 0 -3.036610 -0.461812 -0.473748 14 6 0 -0.805618 -2.526572 -0.929564 15 6 0 0.475066 -1.390084 0.874472 16 6 0 -3.968622 -0.892775 0.471575 17 6 0 -3.517895 -0.264010 -1.770260 18 6 0 2.648261 -0.974209 1.063736 19 6 0 -5.305125 -1.117973 0.185337 20 6 0 -4.850767 -0.476856 -2.109092 21 6 0 -3.108927 2.666780 1.363114 22 6 0 2.400802 -1.320525 2.369787 23 6 0 -5.723942 -0.900693 -1.119197 24 6 0 3.942810 -0.566295 0.498535 25 6 0 -2.650077 3.756346 -0.360014 26 6 0 5.123719 -0.597799 1.256057 27 6 0 4.007682 -0.131667 -0.833794 28 6 0 6.332121 -0.203752 0.705777 29 6 0 5.211360 0.264088 -1.395362 30 6 0 6.383511 0.231332 -0.627068 31 6 0 7.628228 0.638181 -1.199045 32 1 0 -1.532966 -2.012608 1.028663 33 1 0 -0.366513 1.026416 1.160725 34 1 0 -1.844482 0.412621 1.939190 35 1 0 -0.148431 -2.116447 -1.697653 36 1 0 -1.795879 -2.689952 -1.362406 37 1 0 -0.407194 -3.492168 -0.607296 38 1 0 -1.058943 1.225534 -1.330620 39 1 0 -2.811903 0.059078 -2.526917 40 1 0 -5.991246 -1.450687 0.954957 41 1 0 -5.211338 -0.319977 -3.119402 42 1 0 -3.524140 2.297224 2.290444 43 1 0 3.083845 -1.358004 3.206313 44 1 0 -2.663329 4.517478 -1.128095 45 1 0 5.106140 -0.939176 2.285818 46 1 0 3.095954 -0.108327 -1.420024 47 1 0 7.239318 -0.233019 1.299815 48 1 0 5.250605 0.600083 -2.426167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436908 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617830 4.273519 6.296611 0.000000 5 N 5.082424 3.622693 6.201605 2.933888 0.000000 6 N 2.562503 5.332892 8.718927 3.128013 4.799539 7 N 5.939307 4.747274 6.551104 2.775890 1.351201 8 N 7.163237 4.982909 6.394289 4.786524 2.190105 9 N 9.353915 12.846963 15.793705 9.546545 11.068833 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834543 3.096784 6.367570 2.392258 3.840714 12 C 3.678913 2.965561 6.387355 2.407070 1.449359 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098175 6.385159 2.816374 5.027737 15 C 1.750890 4.145907 7.836748 3.025497 4.303885 16 C 5.228888 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664939 18 C 2.538598 6.255694 9.976343 4.400748 5.650315 19 C 6.534262 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665476 21 C 5.965242 3.824593 6.104838 4.205181 1.342587 22 C 1.712817 6.005688 10.150419 5.144294 5.871084 23 C 7.495348 3.591094 1.340295 4.994166 5.001907 24 C 3.980067 7.633726 11.135698 5.195171 6.600190 25 C 7.080888 5.382003 6.622175 4.019267 2.089699 26 C 4.705556 8.721258 12.438764 6.561816 7.725763 27 C 4.975187 8.063041 11.079245 4.914186 6.679176 28 C 6.080283 9.996470 13.543611 7.483493 8.741937 29 C 6.293188 9.425727 12.301007 6.083569 7.828640 30 C 6.768105 10.318737 13.486557 7.282754 8.792816 31 C 8.193122 11.708964 14.746555 8.507417 10.028505 32 H 2.769299 2.339078 6.069832 3.304185 4.108988 33 H 3.283211 3.894019 7.443750 2.593843 2.073045 34 H 3.416212 2.308909 6.350452 3.354936 2.059554 35 H 4.380739 4.956297 6.942710 2.528821 5.192426 36 H 4.784361 3.910987 5.450528 3.101231 5.175767 37 H 3.818526 4.604534 7.068346 3.846454 5.940066 38 H 5.212964 4.606488 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858826 40 H 6.935521 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460649 42 H 5.871166 3.451575 6.129378 4.880427 2.132231 43 H 2.447698 6.815495 11.109346 6.189219 6.696127 44 H 8.014989 6.383929 7.119386 4.613603 3.130920 45 H 4.437182 8.693312 12.674314 7.057910 7.971095 46 H 4.904182 7.445993 10.158075 3.987594 6.027254 47 H 6.780322 10.852728 14.535932 8.521813 9.646462 48 H 7.116507 9.905031 12.422587 6.238866 8.135365 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611735 10.672029 12.655892 0.000000 10 C 3.229707 2.975672 4.499324 10.380232 0.000000 11 C 2.495804 4.453420 5.942461 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418820 1.547212 13 C 4.671926 3.426353 4.411303 11.825715 1.535087 14 C 3.025940 5.382494 7.026885 10.100167 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557871 16 C 5.521371 4.314001 4.689481 12.924708 2.578071 17 C 5.500977 3.712002 4.733750 12.222439 2.548138 18 C 1.377212 5.982522 7.746256 6.865802 4.440608 19 C 6.852288 5.237901 5.242113 14.222890 3.868109 20 C 6.836345 4.740664 5.279377 13.577045 3.844191 21 C 6.045941 2.198878 1.323639 12.252352 3.604396 22 C 2.314735 6.472007 7.940538 7.775837 4.816678 23 C 7.397069 5.391272 5.495942 14.497080 4.333354 24 C 2.453501 6.693209 8.587760 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703421 4.126699 26 C 3.743440 7.869730 9.652460 4.833095 6.836896 27 C 2.829332 6.498193 8.572999 4.834835 5.608761 28 C 4.877906 8.726080 10.574829 3.510855 7.935341 29 C 4.214544 7.507051 9.595676 3.512382 6.900768 30 C 5.071860 8.568648 10.553620 2.592162 7.968594 31 C 6.466816 9.698873 11.688188 1.163175 9.285931 32 H 3.329170 4.968881 6.100523 10.939216 2.143943 33 H 2.951399 2.731715 4.162124 9.440828 2.159829 34 H 4.055901 3.303034 3.920211 11.101891 2.194046 35 H 2.795996 5.287999 7.172055 9.316134 2.830287 36 H 4.063476 5.509227 6.983893 11.064594 2.767393 37 H 3.259819 6.386862 7.986378 10.144223 3.502097 38 H 3.782864 1.921801 4.055493 9.709714 1.934187 39 H 5.274202 3.558441 4.967588 11.522069 2.707974 40 H 7.583497 6.073432 5.796757 15.061152 4.731064 41 H 7.578956 5.317158 5.866983 13.988822 4.713754 42 H 6.398838 3.228127 2.151990 12.861054 4.013754 43 H 3.358569 7.331852 8.682596 7.747649 5.836287 44 H 7.091819 2.103190 2.149762 11.860777 4.960892 45 H 4.107124 8.280705 9.906276 5.634147 7.129265 46 H 2.447850 5.758682 7.916556 5.654756 4.826958 47 H 5.844697 9.673996 11.445902 3.492344 8.914543 48 H 4.843766 7.645760 9.794762 3.495262 7.227345 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531145 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487228 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570581 3.640906 1.397033 3.630757 4.919998 18 C 3.675297 4.446024 5.911359 4.279294 2.220709 19 C 4.439892 4.407132 2.451755 4.844865 5.827483 20 C 4.745078 4.807138 2.442487 4.685707 6.172531 21 C 4.907733 2.534592 3.628689 6.126378 5.435248 22 C 3.914590 4.583066 6.195848 4.756196 2.439112 23 C 5.072913 5.090940 2.798388 5.183565 6.530078 24 C 4.940441 5.564976 7.047592 5.331954 3.584022 25 C 5.644012 3.477888 4.237358 6.572783 6.146236 26 C 6.171146 6.702815 8.342762 6.607128 4.731099 27 C 5.219854 5.814689 7.061209 5.377044 4.120821 28 C 7.362434 7.829603 9.446216 7.682262 5.978372 29 C 6.582195 7.081336 8.330984 6.648968 5.506443 30 C 7.544770 8.000479 9.446832 7.705915 6.308196 31 C 8.919257 9.322048 10.745920 9.012105 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829854 4.236489 3.124687 35 H 2.165782 4.183823 3.546454 1.090898 2.744482 36 H 2.172309 4.240566 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718966 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759329 3.872778 2.130099 3.641744 4.947088 40 H 5.150420 5.091750 3.427674 5.621360 6.467097 41 H 5.628818 5.714713 3.427687 5.392106 7.030743 42 H 5.099799 2.874880 3.935826 6.405296 5.620931 43 H 4.948971 5.461812 7.197637 5.796461 3.499177 44 H 6.491158 4.460857 5.035955 7.287602 6.982771 45 H 6.358549 6.880014 8.610891 6.914289 4.862310 46 H 4.565780 5.215150 6.215202 4.616355 3.711694 47 H 8.302435 8.732212 10.430368 8.657455 6.875669 48 H 7.044976 7.512879 8.580063 6.978082 6.136837 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643827 6.823297 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157795 2.425257 0.000000 21 C 3.768866 4.309851 6.818478 4.531534 4.997266 22 C 6.660011 7.299807 1.373659 8.012126 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918212 7.803904 1.470273 9.269668 9.172498 25 C 4.903512 4.348007 7.244143 5.577246 5.081566 26 C 9.130887 9.162286 2.511287 10.496562 10.527546 27 C 8.118171 7.584773 2.481637 9.420180 8.956432 28 C 10.326418 10.156633 3.780550 11.684697 11.534950 29 C 9.439060 8.753246 3.761650 10.724045 10.114584 30 C 10.470783 9.979483 4.273668 11.794271 11.353719 31 C 11.816164 11.197155 5.702635 13.125251 12.561720 32 H 2.738028 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619499 5.471716 5.749789 34 H 2.893082 4.125306 4.782725 4.170703 5.120303 35 H 4.560349 3.845787 4.092855 5.579793 4.996950 36 H 3.363651 3.002812 5.346056 4.145049 3.845475 37 H 4.539227 4.631409 4.297472 5.500436 5.576095 38 H 4.025093 2.908345 4.931042 5.081360 4.228721 39 H 3.351861 1.084131 6.616181 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927483 3.401013 1.084135 42 H 3.698911 4.800966 7.092646 4.389415 5.367623 43 H 7.578425 8.339428 2.219835 8.919570 9.591038 44 H 5.790818 4.899519 7.948317 6.361014 5.539912 45 H 9.254455 9.554139 2.745155 10.622543 10.893529 46 H 7.355389 6.624945 2.668191 8.612474 7.985050 47 H 11.257850 11.186776 4.656490 12.624907 12.563848 48 H 9.778532 8.835352 4.629256 11.008865 10.163565 21 22 23 24 25 21 C 0.000000 22 C 6.875253 0.000000 23 C 5.072182 8.852160 0.000000 24 C 7.805592 2.539337 9.806884 0.000000 25 C 2.089705 7.664060 5.631431 7.930227 0.000000 26 C 8.856941 3.029357 11.108794 1.403345 9.055505 27 C 7.956370 3.776026 9.766133 1.402929 7.724433 28 C 9.889663 4.412638 12.213308 2.425529 9.874117 29 C 9.088965 4.958485 11.000627 2.426025 8.664295 30 C 9.999930 5.220284 12.170213 2.803607 9.700657 31 C 11.223474 6.625637 13.440794 4.232593 10.773601 32 H 4.948958 4.213327 4.838795 5.688320 6.037979 33 H 3.201967 3.824656 6.133012 4.641712 3.870379 34 H 2.648003 4.605610 5.111627 6.043717 4.137127 35 H 6.404068 4.865814 5.735764 4.895352 6.522056 36 H 6.152002 5.780720 4.323225 6.395746 6.579453 37 H 7.008175 4.632915 5.936800 5.357811 7.591616 38 H 3.679107 5.669680 5.131058 5.619074 3.143055 39 H 4.692618 7.283770 3.373841 7.427691 4.288525 40 H 5.042608 8.511472 2.162420 9.983784 6.325010 41 H 5.782196 9.438059 2.144951 9.846246 5.548935 42 H 1.081164 6.942574 5.166377 8.195488 3.149278 43 H 7.612272 1.080614 9.823251 2.949014 8.470722 44 H 3.135245 8.483094 6.222862 8.493042 1.081409 45 H 9.018959 2.733373 11.352809 2.164891 9.444959 46 H 7.344905 4.039223 8.860525 2.146571 7.005440 47 H 10.747047 5.073337 13.203920 3.408825 10.792136 48 H 9.408063 5.900109 11.153527 3.409494 8.755099 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809173 6.140477 8.076868 7.519652 8.393290 33 H 5.726238 4.944981 6.825832 6.182830 7.027886 34 H 7.074139 6.498731 8.292048 7.805523 8.620813 35 H 6.231072 4.686030 7.171641 5.872451 7.023139 36 H 7.688581 6.364398 8.747739 7.604526 8.716481 37 H 6.514634 5.552963 7.612898 6.804311 7.744580 38 H 6.945556 5.268730 7.798564 6.343915 7.541455 39 H 8.815694 7.029209 9.702193 8.105256 9.391205 40 H 11.151705 10.242949 12.388798 11.574231 12.588352 41 H 11.226541 9.499989 12.161289 10.580457 11.872497 42 H 9.178048 8.508155 10.291352 9.696791 10.532869 43 H 2.922754 4.322017 4.258670 5.322866 5.301754 44 H 9.617087 8.136557 10.323334 8.953965 10.023342 45 H 1.085013 3.404505 2.130823 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344766 3.257870 0.000000 34 H 9.981564 2.609183 1.779648 0.000000 35 H 8.265168 3.059497 4.253877 4.743353 0.000000 36 H 9.995846 2.499026 4.713880 4.530878 1.776340 37 H 9.054168 2.476454 4.852335 4.878295 1.774386 38 H 8.707998 4.034412 2.593436 3.459705 3.483186 39 H 10.540158 4.309259 4.529279 4.583339 3.537608 40 H 13.946080 4.494157 6.149472 4.651481 6.451206 41 H 13.017691 5.796711 6.603377 6.120601 5.557130 42 H 11.802722 4.912384 3.586339 2.548796 6.839651 43 H 6.636516 5.146416 4.666354 5.387868 5.922138 44 H 10.998642 6.969315 4.764617 5.189277 7.117449 45 H 4.581840 6.841813 5.922779 7.089333 6.698098 46 H 4.598653 5.572186 4.465040 5.996967 3.825658 47 H 2.674798 8.955078 7.710654 9.129134 8.192128 48 H 2.675887 8.048530 6.678290 8.332571 6.087681 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153657 4.698821 2.421696 0.000000 40 H 4.950460 6.147350 6.059178 4.950865 0.000000 41 H 4.513222 6.281183 4.778151 2.500402 4.299670 42 H 6.418888 7.185354 4.509748 5.359435 4.681557 43 H 6.816082 5.593355 6.664917 8.344931 9.350640 44 H 7.263224 8.337614 3.667692 4.675052 7.143748 45 H 8.000788 6.729393 7.468121 9.319566 11.188601 46 H 5.531558 4.937910 4.364671 6.012987 9.487870 47 H 9.734409 8.528088 8.826534 10.759007 13.290955 48 H 7.849130 7.215643 6.434423 8.081266 11.917083 41 42 43 44 45 41 H 0.000000 42 H 6.242020 0.000000 43 H 10.483426 7.606902 0.000000 44 H 5.818816 4.166165 9.291845 0.000000 45 H 11.664053 9.217159 2.261062 10.089327 0.000000 46 H 8.481968 7.961149 4.792163 7.392743 4.297024 47 H 13.211959 11.101149 4.708321 11.248306 2.453836 48 H 10.525176 10.105585 6.344587 8.925320 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481268 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802077702 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1641 827. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3493 1402. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000444 -0.000002490 -0.000001797 2 9 0.000000334 -0.000001739 -0.000000319 3 9 -0.000000199 0.000001085 0.000000237 4 8 -0.000000158 0.000001101 0.000000412 5 7 -0.000000023 -0.000000729 0.000002311 6 7 0.000000129 -0.000000211 -0.000001075 7 7 -0.000000115 0.000000292 0.000002909 8 7 0.000000047 -0.000000734 0.000004119 9 7 -0.000000411 0.000001757 -0.000000428 10 6 0.000000047 0.000000028 0.000000259 11 6 0.000000055 -0.000000185 -0.000001206 12 6 0.000000179 -0.000000953 0.000001007 13 6 -0.000000063 0.000000337 -0.000000014 14 6 -0.000000069 0.000000731 -0.000002178 15 6 0.000000203 -0.000000787 -0.000001149 16 6 -0.000000013 -0.000000639 0.000000065 17 6 -0.000000325 0.000001534 0.000000392 18 6 0.000000129 -0.000000994 -0.000001252 19 6 0.000000036 -0.000000337 -0.000000139 20 6 -0.000000468 0.000001745 0.000000524 21 6 0.000000232 -0.000001411 0.000003029 22 6 0.000000470 -0.000002053 -0.000001497 23 6 -0.000000011 0.000000888 0.000000180 24 6 0.000000111 -0.000000364 -0.000001089 25 6 -0.000000235 0.000000164 0.000004095 26 6 0.000000334 -0.000000988 -0.000001356 27 6 -0.000000136 0.000000908 -0.000000827 28 6 0.000000011 -0.000000485 -0.000001134 29 6 -0.000000202 0.000001382 -0.000000465 30 6 -0.000000123 0.000000774 -0.000000829 31 6 -0.000000117 0.000001349 -0.000000650 32 1 0.000000284 -0.000001013 -0.000001501 33 1 0.000000158 -0.000001116 0.000001103 34 1 0.000000278 -0.000001898 0.000000787 35 1 -0.000000218 0.000001570 -0.000001847 36 1 -0.000000161 0.000001198 -0.000002109 37 1 -0.000000011 0.000000527 -0.000003087 38 1 -0.000000269 0.000001256 0.000001382 39 1 -0.000000391 0.000002242 0.000000622 40 1 0.000000227 -0.000001091 -0.000000248 41 1 -0.000000504 0.000002716 0.000000666 42 1 0.000000265 -0.000002225 0.000002846 43 1 0.000000588 -0.000002870 -0.000001712 44 1 -0.000000331 0.000000947 0.000004719 45 1 0.000000413 -0.000001976 -0.000001600 46 1 -0.000000222 0.000001365 -0.000000549 47 1 0.000000233 -0.000000983 -0.000001326 48 1 -0.000000433 0.000002376 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004719 RMS 0.000001282 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 0.000000040 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= -4.18D-11 DEPred=-1.13D-11 R= 3.71D+00 Trust test= 3.71D+00 RLast= 1.54D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00222 0.00274 0.00349 0.00523 Eigenvalues --- 0.00632 0.00979 0.01325 0.01448 0.01495 Eigenvalues --- 0.01795 0.01903 0.01958 0.02051 0.02063 Eigenvalues --- 0.02125 0.02132 0.02160 0.02161 0.02173 Eigenvalues --- 0.02175 0.02191 0.02202 0.02211 0.02230 Eigenvalues --- 0.02239 0.02261 0.02268 0.02285 0.02466 Eigenvalues --- 0.02506 0.02612 0.02751 0.02905 0.03903 Eigenvalues --- 0.04832 0.04931 0.05448 0.05601 0.05685 Eigenvalues --- 0.05764 0.05833 0.06173 0.06692 0.06993 Eigenvalues --- 0.07364 0.08226 0.08482 0.09326 0.12477 Eigenvalues --- 0.14633 0.15281 0.15558 0.15959 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16008 Eigenvalues --- 0.16039 0.16093 0.16161 0.16807 0.17335 Eigenvalues --- 0.17895 0.18932 0.19786 0.21931 0.22132 Eigenvalues --- 0.22704 0.22824 0.23333 0.23871 0.24071 Eigenvalues --- 0.24245 0.24618 0.24753 0.24879 0.25010 Eigenvalues --- 0.25056 0.25712 0.25834 0.26248 0.26952 Eigenvalues --- 0.27512 0.28222 0.29052 0.29601 0.30757 Eigenvalues --- 0.32181 0.32772 0.33842 0.34432 0.34475 Eigenvalues --- 0.34490 0.34546 0.34804 0.34955 0.35300 Eigenvalues --- 0.35397 0.35417 0.35459 0.35480 0.35528 Eigenvalues --- 0.35546 0.35624 0.35698 0.35957 0.36038 Eigenvalues --- 0.36407 0.41326 0.41696 0.42358 0.42521 Eigenvalues --- 0.42857 0.44380 0.44887 0.45511 0.46278 Eigenvalues --- 0.46616 0.46690 0.47358 0.47460 0.47574 Eigenvalues --- 0.48023 0.48710 0.49147 0.49813 0.51899 Eigenvalues --- 0.53122 0.54102 0.55767 0.56654 0.61257 Eigenvalues --- 0.63498 0.66246 1.26243 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 35 34 33 32 31 30 29 28 27 26 RFO step: Lambda=-3.53799386D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35656 0.64344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002822 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 0.00000 2.50169 R13 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0.00000 -0.00000 -0.00000 3.14088 D98 -0.00243 0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13678 0.00000 -0.00000 0.00000 -0.00000 -3.13678 D102 0.01186 -0.00000 -0.00001 0.00000 -0.00001 0.01185 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13033 -0.00000 -0.00001 0.00000 -0.00001 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D111 3.13249 -0.00000 0.00000 -0.00000 0.00000 3.13249 D112 -0.00576 0.00000 0.00000 -0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000186 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-2.236888D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720583 2.572129 2 9 0 -3.568668 -1.110783 1.745520 3 9 0 -7.012477 -1.111386 -1.421980 4 8 0 -0.870878 0.268620 -1.268139 5 7 0 -2.116377 2.042201 0.709446 6 7 0 1.546302 -1.023603 0.239134 7 7 0 -1.807977 2.736010 -0.408259 8 7 0 -3.470224 3.763714 0.716438 9 7 0 8.641673 0.969536 -1.663919 10 6 0 -1.557700 -0.217216 -0.142854 11 6 0 -0.888938 -1.569576 0.262744 12 6 0 -1.426307 0.804081 1.011941 13 6 0 -3.036610 -0.461811 -0.473750 14 6 0 -0.805619 -2.526569 -0.929577 15 6 0 0.475066 -1.390089 0.874465 16 6 0 -3.968622 -0.892777 0.471572 17 6 0 -3.517897 -0.264001 -1.770260 18 6 0 2.648260 -0.974212 1.063732 19 6 0 -5.305125 -1.117973 0.185335 20 6 0 -4.850771 -0.476845 -2.109091 21 6 0 -3.108921 2.666777 1.363129 22 6 0 2.400801 -1.320534 2.369782 23 6 0 -5.723943 -0.900685 -1.119197 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650076 3.756348 -0.359997 26 6 0 5.123709 -0.597746 1.256074 27 6 0 4.007692 -0.131718 -0.833811 28 6 0 6.332111 -0.203700 0.705794 29 6 0 5.211370 0.264036 -1.395379 30 6 0 6.383512 0.231331 -0.627068 31 6 0 7.628229 0.638179 -1.199045 32 1 0 -1.532965 -2.012613 1.028653 33 1 0 -0.366512 1.026410 1.160728 34 1 0 -1.844481 0.412611 1.939190 35 1 0 -0.148431 -2.116441 -1.697663 36 1 0 -1.795880 -2.689945 -1.362420 37 1 0 -0.407197 -3.492167 -0.607313 38 1 0 -1.058944 1.225539 -1.330617 39 1 0 -2.811906 0.059090 -2.526916 40 1 0 -5.991245 -1.450690 0.954955 41 1 0 -5.211342 -0.319960 -3.119399 42 1 0 -3.524130 2.297219 2.290460 43 1 0 3.083843 -1.358021 3.206307 44 1 0 -2.663329 4.517483 -1.128074 45 1 0 5.106122 -0.939077 2.285849 46 1 0 3.095972 -0.108417 -1.420054 47 1 0 7.239301 -0.232925 1.299846 48 1 0 5.250623 0.599990 -2.426197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082424 3.622693 6.201604 2.933888 0.000000 6 N 2.562503 5.332890 8.718928 3.128014 4.799538 7 N 5.939308 4.747274 6.551099 2.775889 1.351201 8 N 7.163235 4.982913 6.394293 4.786526 2.190105 9 N 9.353916 12.846962 15.793708 9.546547 11.068835 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678912 2.965561 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255692 9.976343 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965240 3.824598 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144294 5.871081 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135700 5.195172 6.600188 25 C 7.080888 5.382005 6.622174 4.019268 2.089699 26 C 4.705556 8.721248 12.438762 6.561807 7.725734 27 C 4.975188 8.063048 11.079252 4.914199 6.679205 28 C 6.080283 9.996462 13.543609 7.483485 8.741912 29 C 6.293189 9.425733 12.301013 6.083581 7.828667 30 C 6.768106 10.318736 13.486560 7.282756 8.792816 31 C 8.193123 11.708963 14.746557 8.507418 10.028507 32 H 2.769297 2.339077 6.069832 3.304185 4.108988 33 H 3.283211 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308908 6.350450 3.354937 2.059554 35 H 4.380738 4.956297 6.942714 2.528821 5.192427 36 H 4.784361 3.910987 5.450531 3.101229 5.175766 37 H 3.818526 4.604532 7.068347 3.846454 5.940066 38 H 5.212965 4.606488 6.396414 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755336 5.460648 42 H 5.871163 3.451582 6.129385 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189221 6.696126 44 H 8.014989 6.383930 7.119384 4.613604 3.130920 45 H 4.437183 8.693297 12.674310 7.057896 7.971044 46 H 4.904183 7.446007 10.158085 3.987622 6.027313 47 H 6.780323 10.852716 14.535928 8.521801 9.646422 48 H 7.116508 9.905042 12.422596 6.238885 8.135411 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950666 2.254814 0.000000 9 N 7.611735 10.672034 12.655892 0.000000 10 C 3.229707 2.975671 4.499326 10.380233 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574083 2.427960 3.608926 10.418821 1.547212 13 C 4.671927 3.426351 4.411307 11.825716 1.535088 14 C 3.025942 5.382493 7.026887 10.100166 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313999 4.689485 12.924709 2.578071 17 C 5.500979 3.711999 4.733754 12.222441 2.548138 18 C 1.377212 5.982521 7.746251 6.865802 4.440608 19 C 6.852289 5.237898 5.242118 14.222891 3.868109 20 C 6.836347 4.740660 5.279381 13.577048 3.844191 21 C 6.045939 2.198878 1.323639 12.252351 3.604398 22 C 2.314735 6.472006 7.940533 7.775838 4.816677 23 C 7.397070 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693208 8.587755 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703424 4.126699 26 C 3.743442 7.869701 9.652421 4.833095 6.836887 27 C 2.829330 6.498227 8.573033 4.834835 5.608772 28 C 4.877907 8.726056 10.574794 3.510855 7.935333 29 C 4.214542 7.507083 9.595707 3.512382 6.900778 30 C 5.071859 8.568651 10.553618 2.592162 7.968595 31 C 6.466816 9.698877 11.688187 1.163175 9.285932 32 H 3.329170 4.968880 6.100525 10.939216 2.143943 33 H 2.951397 2.731716 4.162122 9.440830 2.159829 34 H 4.055899 3.303034 3.920211 11.101892 2.194045 35 H 2.795997 5.287999 7.172059 9.316133 2.830288 36 H 4.063478 5.509224 6.983895 11.064593 2.767392 37 H 3.259822 6.386861 7.986380 10.144224 3.502097 38 H 3.782865 1.921800 4.055495 9.709717 1.934187 39 H 5.274204 3.558437 4.967592 11.522072 2.707974 40 H 7.583497 6.073429 5.796762 15.061152 4.731064 41 H 7.578959 5.317154 5.866987 13.988826 4.713754 42 H 6.398835 3.228127 2.151989 12.861052 4.013758 43 H 3.358569 7.331853 8.682592 7.747652 5.836287 44 H 7.091819 2.103190 2.149762 11.860782 4.960892 45 H 4.107128 8.280655 9.906211 5.634146 7.129250 46 H 2.447845 5.758750 7.916624 5.654756 4.826980 47 H 5.844699 9.673956 11.445847 3.492344 8.914530 48 H 4.843762 7.645815 9.794819 3.495262 7.227361 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446021 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745079 4.807137 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583064 6.195847 4.756197 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564974 7.047592 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171149 6.702792 8.342756 6.607144 4.731101 27 C 5.219852 5.814711 7.061218 5.377029 4.120819 28 C 7.362436 7.829585 9.446210 7.682275 5.978374 29 C 6.582193 7.081355 8.330992 6.648955 5.506442 30 C 7.544770 8.000479 9.446833 7.705915 6.308196 31 C 8.919257 9.322049 10.745921 9.012105 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641745 4.947089 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948971 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358555 6.879976 8.610880 6.914317 4.862314 46 H 4.565775 5.215195 6.215218 4.616323 3.711691 47 H 8.302438 8.732183 10.430358 8.657474 6.875671 48 H 7.044972 7.512912 8.580076 6.978059 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309855 6.818473 4.531539 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172500 25 C 4.903513 4.348006 7.244140 5.577246 5.081565 26 C 9.130880 9.162283 2.511288 10.496556 10.527544 27 C 8.118178 7.584782 2.481637 9.420187 8.956439 28 C 10.326412 10.156630 3.780551 11.684693 11.534948 29 C 9.439067 8.753254 3.761651 10.724051 10.114592 30 C 10.470783 9.979486 4.273669 11.794272 11.353722 31 C 11.816165 11.197157 5.702636 13.125251 12.561723 32 H 2.738028 3.851170 4.308382 3.967463 4.817868 33 H 4.139253 4.493003 3.619495 5.471716 5.749788 34 H 2.893081 4.125305 4.782722 4.170702 5.120301 35 H 4.560351 3.845791 4.092856 5.579796 4.996954 36 H 3.363651 3.002812 5.346058 4.145051 3.845476 37 H 4.539226 4.631410 4.297477 5.500436 5.576097 38 H 4.025093 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800972 7.092639 4.389423 5.367630 43 H 7.578423 8.339428 2.219835 8.919567 9.591038 44 H 5.790818 4.899518 7.948315 6.361013 5.539910 45 H 9.254443 9.554132 2.745157 10.622534 10.893524 46 H 7.355403 6.624961 2.668191 8.612486 7.985063 47 H 11.257841 11.186770 4.656491 12.624899 12.563844 48 H 9.778543 8.835365 4.629256 11.008875 10.163576 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805587 2.539338 9.806885 0.000000 25 C 2.089705 7.664057 5.631430 7.930224 0.000000 26 C 8.856905 3.029356 11.108791 1.403345 9.055471 27 C 7.956399 3.776028 9.766139 1.402929 7.724469 28 C 9.889632 4.412638 12.213306 2.425529 9.874086 29 C 9.088992 4.958487 11.000633 2.426025 8.664329 30 C 9.999928 5.220286 12.170215 2.803607 9.700659 31 C 11.223472 6.625639 13.440796 4.232593 10.773603 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824653 6.133011 4.641709 3.870379 34 H 2.648003 4.605607 5.111625 6.043715 4.137127 35 H 6.404071 4.865815 5.735767 4.895353 6.522057 36 H 6.152005 5.780721 4.323227 6.395748 6.579452 37 H 7.008177 4.632918 5.936800 5.357815 7.591617 38 H 3.679109 5.669680 5.131057 5.619075 3.143056 39 H 4.692622 7.283771 3.373841 7.427694 4.288524 40 H 5.042612 8.511469 2.162420 9.983783 6.325010 41 H 5.782200 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942567 5.166385 8.195481 3.149278 43 H 7.612268 1.080614 9.823250 2.949015 8.470721 44 H 3.135245 8.483092 6.222860 8.493040 1.081409 45 H 9.018898 2.733371 11.352803 2.164892 9.444899 46 H 7.344964 4.039226 8.860537 2.146571 7.005512 47 H 10.746998 5.073336 13.203915 3.408825 10.792087 48 H 9.408112 5.900112 11.153537 3.409494 8.755160 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140474 8.076870 7.519649 8.393289 33 H 5.726211 4.945007 6.825810 6.182852 7.027886 34 H 7.074118 6.498750 8.292030 7.805540 8.620813 35 H 6.231088 4.686013 7.171653 5.872436 7.023139 36 H 7.688596 6.364385 8.747751 7.604514 8.716481 37 H 6.514661 5.552942 7.612919 6.804293 7.744582 38 H 6.945541 5.268753 7.798551 6.343936 7.541457 39 H 8.815692 7.029219 9.702191 8.105266 9.391208 40 H 11.151699 10.242954 12.388793 11.574236 12.588352 41 H 11.226540 9.499997 12.161288 10.580464 11.872501 42 H 9.178012 8.508181 10.291320 9.696815 10.532865 43 H 2.922752 4.322022 4.258670 5.322871 5.301756 44 H 9.617052 8.136595 10.323304 8.954002 10.023345 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344766 3.257870 0.000000 34 H 9.981565 2.609182 1.779648 0.000000 35 H 8.265167 3.059497 4.253877 4.743353 0.000000 36 H 9.995845 2.499027 4.713879 4.530877 1.776339 37 H 9.054169 2.476453 4.852335 4.878295 1.774386 38 H 8.708001 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309259 4.529279 4.583338 3.537612 40 H 13.946081 4.494157 6.149471 4.651480 6.451209 41 H 13.017695 5.796712 6.603376 6.120600 5.557135 42 H 11.802719 4.912387 3.586336 2.548796 6.839655 43 H 6.636519 5.146415 4.666353 5.387866 5.922138 44 H 10.998646 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841820 5.922732 7.089296 6.698125 46 H 4.598653 5.572180 4.465093 5.997005 3.825621 47 H 2.674798 8.955081 7.710620 9.129106 8.192147 48 H 2.675887 8.048525 6.678328 8.332600 6.087655 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153657 4.698822 2.421695 0.000000 40 H 4.950462 6.147350 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359440 4.681565 43 H 6.816083 5.593357 6.664919 8.344933 9.350636 44 H 7.263223 8.337615 3.667693 4.675051 7.143747 45 H 8.000814 6.729438 7.468094 9.319560 11.188592 46 H 5.531529 4.937864 4.364718 6.013004 9.487881 47 H 9.734428 8.528121 8.826512 10.759002 13.290946 48 H 7.849108 7.215609 6.434458 8.081280 11.917092 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818814 4.166165 9.291846 0.000000 45 H 11.664051 9.217098 2.261055 10.089266 0.000000 46 H 8.481980 7.961203 4.792168 7.392818 4.297024 47 H 13.211957 11.101099 4.708319 11.248256 2.453835 48 H 10.525186 10.105629 6.344592 8.925386 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800559260 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3272 563. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1892. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 3055 1660. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000561 -0.000002363 -0.000001708 2 9 0.000000302 -0.000001737 -0.000000407 3 9 -0.000000283 0.000001071 0.000000207 4 8 -0.000000259 0.000001208 0.000000488 5 7 0.000000097 -0.000000552 0.000002090 6 7 0.000000088 -0.000000178 -0.000001224 7 7 -0.000000338 0.000000178 0.000003296 8 7 -0.000000248 -0.000000506 0.000004203 9 7 -0.000000261 0.000001804 -0.000000490 10 6 -0.000000100 0.000000102 0.000000193 11 6 0.000000069 -0.000000274 -0.000001227 12 6 0.000000083 -0.000000851 0.000001109 13 6 -0.000000168 0.000000276 0.000000110 14 6 -0.000000092 0.000000807 -0.000002120 15 6 0.000000042 -0.000000866 -0.000001188 16 6 0.000000245 -0.000000537 -0.000000151 17 6 -0.000000171 0.000001504 0.000000594 18 6 0.000000322 -0.000000952 -0.000001092 19 6 0.000000102 -0.000000363 0.000000002 20 6 -0.000000299 0.000001808 0.000000397 21 6 0.000000448 -0.000001807 0.000003112 22 6 0.000000389 -0.000002136 -0.000001555 23 6 -0.000000158 0.000000840 0.000000229 24 6 0.000000084 -0.000000358 -0.000001144 25 6 0.000000104 0.000000100 0.000003758 26 6 0.000000271 -0.000001030 -0.000001330 27 6 -0.000000096 0.000000902 -0.000000733 28 6 0.000000147 -0.000000461 -0.000001262 29 6 -0.000000176 0.000001445 -0.000000500 30 6 -0.000000069 0.000000768 -0.000000788 31 6 -0.000000402 0.000001264 -0.000000522 32 1 0.000000269 -0.000001016 -0.000001546 33 1 0.000000111 -0.000001130 0.000001095 34 1 0.000000351 -0.000001861 0.000000737 35 1 -0.000000213 0.000001549 -0.000001865 36 1 -0.000000128 0.000001190 -0.000002105 37 1 0.000000012 0.000000520 -0.000003090 38 1 -0.000000223 0.000001112 0.000001373 39 1 -0.000000456 0.000002228 0.000000609 40 1 0.000000187 -0.000001091 -0.000000256 41 1 -0.000000530 0.000002711 0.000000644 42 1 0.000000265 -0.000002223 0.000002840 43 1 0.000000561 -0.000002890 -0.000001726 44 1 -0.000000366 0.000001012 0.000004700 45 1 0.000000411 -0.000001997 -0.000001641 46 1 -0.000000248 0.000001403 -0.000000541 47 1 0.000000200 -0.000001018 -0.000001357 48 1 -0.000000437 0.000002393 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004700 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000051 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= 2.00D-11 DEPred=-2.24D-11 R=-8.94D-01 Trust test=-8.94D-01 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00275 0.00278 0.00355 0.00516 Eigenvalues --- 0.00623 0.00973 0.01323 0.01461 0.01491 Eigenvalues --- 0.01795 0.01888 0.01954 0.02049 0.02062 Eigenvalues --- 0.02125 0.02133 0.02155 0.02162 0.02173 Eigenvalues --- 0.02175 0.02190 0.02202 0.02210 0.02231 Eigenvalues --- 0.02240 0.02260 0.02268 0.02285 0.02462 Eigenvalues --- 0.02506 0.02616 0.02729 0.02908 0.03886 Eigenvalues --- 0.04797 0.04923 0.05447 0.05597 0.05684 Eigenvalues --- 0.05746 0.05835 0.06147 0.06698 0.06992 Eigenvalues --- 0.07365 0.08148 0.08473 0.09324 0.12420 Eigenvalues --- 0.14552 0.14938 0.15572 0.15961 0.15998 Eigenvalues --- 0.16000 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16035 0.16093 0.16153 0.16813 0.17304 Eigenvalues --- 0.17845 0.18927 0.19937 0.21885 0.22046 Eigenvalues --- 0.22653 0.22722 0.23326 0.23745 0.24070 Eigenvalues --- 0.24198 0.24616 0.24756 0.24880 0.25007 Eigenvalues --- 0.25056 0.25714 0.25830 0.26162 0.26933 Eigenvalues --- 0.27506 0.28232 0.29071 0.29609 0.30616 Eigenvalues --- 0.32150 0.32800 0.33939 0.34432 0.34480 Eigenvalues --- 0.34485 0.34546 0.34813 0.34894 0.35247 Eigenvalues --- 0.35396 0.35414 0.35452 0.35478 0.35530 Eigenvalues --- 0.35546 0.35625 0.35705 0.35942 0.36016 Eigenvalues --- 0.36437 0.41309 0.41698 0.42301 0.42360 Eigenvalues --- 0.42870 0.44171 0.44926 0.45533 0.46260 Eigenvalues --- 0.46574 0.46659 0.47370 0.47449 0.47580 Eigenvalues --- 0.48037 0.48756 0.48989 0.49909 0.51940 Eigenvalues --- 0.53130 0.53911 0.55726 0.56606 0.61220 Eigenvalues --- 0.63437 0.66464 1.26095 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 36 35 34 33 32 31 30 29 28 27 RFO step: Lambda=-2.21378371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64009 0.35991 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001052 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90089 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 -0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 0.00000 -0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 -0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 -0.00000 0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 -0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 -0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 0.00000 2.11082 A50 2.12342 -0.00000 -0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 -0.00000 0.00000 0.00000 2.12153 A53 2.09459 -0.00000 -0.00000 0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25350 -0.00000 -0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 0.00000 -0.00000 2.12845 A63 2.12608 0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10103 0.00000 -0.00000 0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10996 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 0.00000 -0.00000 0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 -0.00000 0.00000 -0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 -0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 0.00000 0.00000 0.00660 D2 3.12111 -0.00000 -0.00000 0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 -0.00000 -0.00000 3.13341 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 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=-5.667919D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720579 2.572132 2 9 0 -3.568669 -1.110781 1.745521 3 9 0 -7.012476 -1.111390 -1.421981 4 8 0 -0.870878 0.268618 -1.268139 5 7 0 -2.116377 2.042203 0.709443 6 7 0 1.546302 -1.023603 0.239136 7 7 0 -1.807976 2.736009 -0.408263 8 7 0 -3.470225 3.763716 0.716430 9 7 0 8.641672 0.969539 -1.663920 10 6 0 -1.557700 -0.217216 -0.142853 11 6 0 -0.888938 -1.569576 0.262748 12 6 0 -1.426308 0.804083 1.011941 13 6 0 -3.036610 -0.461812 -0.473750 14 6 0 -0.805619 -2.526570 -0.929572 15 6 0 0.475066 -1.390088 0.874468 16 6 0 -3.968622 -0.892777 0.471573 17 6 0 -3.517896 -0.264004 -1.770260 18 6 0 2.648261 -0.974211 1.063734 19 6 0 -5.305125 -1.117974 0.185335 20 6 0 -4.850769 -0.476849 -2.109091 21 6 0 -3.108922 2.666780 1.363124 22 6 0 2.400801 -1.320531 2.369784 23 6 0 -5.723943 -0.900688 -1.119197 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650075 3.756347 -0.360004 26 6 0 5.123713 -0.597766 1.256067 27 6 0 4.007688 -0.131699 -0.833804 28 6 0 6.332115 -0.203719 0.705788 29 6 0 5.211366 0.264055 -1.395372 30 6 0 6.383511 0.231332 -0.627068 31 6 0 7.628228 0.638181 -1.199046 32 1 0 -1.532965 -2.012611 1.028658 33 1 0 -0.366513 1.026411 1.160728 34 1 0 -1.844483 0.412615 1.939190 35 1 0 -0.148431 -2.116444 -1.697659 36 1 0 -1.795880 -2.689947 -1.362414 37 1 0 -0.407196 -3.492168 -0.607306 38 1 0 -1.058943 1.225537 -1.330618 39 1 0 -2.811904 0.059087 -2.526916 40 1 0 -5.991246 -1.450690 0.954955 41 1 0 -5.211340 -0.319965 -3.119400 42 1 0 -3.524133 2.297224 2.290455 43 1 0 3.083844 -1.358015 3.206309 44 1 0 -2.663328 4.517481 -1.128083 45 1 0 5.106129 -0.939114 2.285837 46 1 0 3.095965 -0.108383 -1.420043 47 1 0 7.239307 -0.232959 1.299834 48 1 0 5.250615 0.600025 -2.426186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436907 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082426 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799538 7 N 5.939309 4.747275 6.551101 2.775889 1.351201 8 N 7.163237 4.982914 6.394295 4.786526 2.190105 9 N 9.353915 12.846962 15.793706 9.546546 11.068834 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678914 2.965562 6.387354 2.407070 1.449358 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098173 6.385160 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228887 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255693 9.976343 4.400749 5.650314 19 C 6.534262 2.334420 2.344899 4.868036 4.519903 20 C 7.402940 4.111410 2.355364 4.135512 4.665475 21 C 5.965242 3.824599 6.104843 4.205183 1.342587 22 C 1.712817 6.005687 10.150419 5.144294 5.871083 23 C 7.495348 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633725 11.135699 5.195171 6.600188 25 C 7.080889 5.382006 6.622175 4.019267 2.089699 26 C 4.705556 8.721252 12.438763 6.561810 7.725744 27 C 4.975188 8.063045 11.079249 4.914194 6.679194 28 C 6.080283 9.996465 13.543610 7.483488 8.741921 29 C 6.293188 9.425730 12.301011 6.083576 7.828657 30 C 6.768106 10.318737 13.486558 7.282755 8.792816 31 C 8.193122 11.708964 14.746556 8.507417 10.028506 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283212 3.894018 7.443749 2.593844 2.073045 34 H 3.416215 2.308908 6.350450 3.354937 2.059554 35 H 4.380738 4.956296 6.942712 2.528821 5.192426 36 H 4.784360 3.910986 5.450529 3.101230 5.175766 37 H 3.818525 4.604531 7.068346 3.846454 5.940066 38 H 5.212965 4.606489 6.396415 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935520 2.570878 2.609187 5.840919 5.222565 41 H 8.358551 5.195308 2.598399 4.755335 5.460648 42 H 5.871167 3.451584 6.129386 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189220 6.696127 44 H 8.014990 6.383931 7.119386 4.613603 3.130920 45 H 4.437183 8.693303 12.674312 7.057901 7.971064 46 H 4.904182 7.446001 10.158081 3.987611 6.027291 47 H 6.780323 10.852721 14.535929 8.521805 9.646437 48 H 7.116507 9.905038 12.422592 6.238877 8.135393 6 7 8 9 10 6 N 0.000000 7 N 5.079861 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611735 10.672031 12.655889 0.000000 10 C 3.229707 2.975671 4.499326 10.380232 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418821 1.547212 13 C 4.671927 3.426352 4.411307 11.825715 1.535088 14 C 3.025942 5.382492 7.026887 10.100166 2.552973 15 C 1.298271 4.886957 6.492456 8.871568 2.557872 16 C 5.521371 4.314000 4.689486 12.924708 2.578070 17 C 5.500978 3.711999 4.733754 12.222439 2.548138 18 C 1.377212 5.982521 7.746253 6.865802 4.440608 19 C 6.852289 5.237900 5.242119 14.222890 3.868109 20 C 6.836347 4.740660 5.279381 13.577046 3.844191 21 C 6.045939 2.198878 1.323639 12.252350 3.604398 22 C 2.314735 6.472007 7.940535 7.775838 4.816678 23 C 7.397070 5.391270 5.495948 14.497081 4.333354 24 C 2.453501 6.693208 8.587756 5.395767 5.548770 25 C 6.388777 1.323839 1.353296 11.703420 4.126699 26 C 3.743441 7.869711 9.652434 4.833095 6.836891 27 C 2.829331 6.498214 8.573019 4.834835 5.608767 28 C 4.877907 8.726064 10.574805 3.510855 7.935336 29 C 4.214543 7.507070 9.595694 3.512382 6.900774 30 C 5.071859 8.568649 10.553617 2.592162 7.968594 31 C 6.466816 9.698874 11.688185 1.163175 9.285931 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951398 2.731716 4.162122 9.440830 2.159829 34 H 4.055901 3.303033 3.920211 11.101892 2.194045 35 H 2.795997 5.287998 7.172058 9.316133 2.830287 36 H 4.063477 5.509224 6.983895 11.064593 2.767392 37 H 3.259822 6.386861 7.986380 10.144224 3.502097 38 H 3.782864 1.921800 4.055495 9.709715 1.934187 39 H 5.274203 3.558437 4.967591 11.522070 2.707974 40 H 7.583497 6.073430 5.796764 15.061152 4.731064 41 H 7.578958 5.317154 5.866987 13.988824 4.713754 42 H 6.398836 3.228127 2.151990 12.861051 4.013758 43 H 3.358569 7.331853 8.682594 7.747651 5.836287 44 H 7.091818 2.103190 2.149762 11.860777 4.960892 45 H 4.107127 8.280673 9.906234 5.634146 7.129256 46 H 2.447847 5.758724 7.916597 5.654755 4.826972 47 H 5.844699 9.673970 11.445866 3.492344 8.914535 48 H 4.843763 7.645793 9.794796 3.495262 7.227355 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630758 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745079 4.807137 2.442487 4.685708 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583066 6.195847 4.756197 2.439112 23 C 5.072913 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564975 7.047592 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146236 26 C 6.171148 6.702801 8.342758 6.607139 4.731100 27 C 5.219853 5.814703 7.061214 5.377035 4.120820 28 C 7.362435 7.829592 9.446212 7.682271 5.978373 29 C 6.582194 7.081348 8.330989 6.648960 5.506442 30 C 7.544770 8.000479 9.446832 7.705915 6.308196 31 C 8.919257 9.322049 10.745920 9.012105 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408353 2.737250 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641745 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392108 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948971 5.461812 7.197636 5.796461 3.499177 44 H 6.491158 4.460857 5.035956 7.287602 6.982771 45 H 6.358554 6.879991 8.610885 6.914307 4.862313 46 H 4.565777 5.215179 6.215212 4.616335 3.711692 47 H 8.302437 8.732195 10.430362 8.657467 6.875671 48 H 7.044974 7.512900 8.580071 6.978068 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768872 4.309854 6.818475 4.531540 4.997270 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803905 1.470274 9.269668 9.172500 25 C 4.903514 4.348006 7.244141 5.577248 5.081566 26 C 9.130883 9.162284 2.511288 10.496559 10.527545 27 C 8.118175 7.584778 2.481637 9.420184 8.956436 28 C 10.326415 10.156631 3.780551 11.684694 11.534948 29 C 9.439064 8.753250 3.761651 10.724049 10.114588 30 C 10.470783 9.979484 4.273668 11.794271 11.353720 31 C 11.816164 11.197156 5.702635 13.125251 12.561721 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560350 3.845789 4.092856 5.579794 4.996952 36 H 3.363650 3.002812 5.346057 4.145049 3.845476 37 H 4.539225 4.631409 4.297476 5.500435 5.576096 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351861 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698920 4.800972 7.092642 4.389424 5.367630 43 H 7.578424 8.339428 2.219835 8.919569 9.591039 44 H 5.790819 4.899518 7.948315 6.361015 5.539910 45 H 9.254448 9.554135 2.745157 10.622538 10.893526 46 H 7.355398 6.624955 2.668191 8.612481 7.985057 47 H 11.257844 11.186771 4.656491 12.624902 12.563845 48 H 9.778538 8.835359 4.629256 11.008870 10.163571 21 22 23 24 25 21 C 0.000000 22 C 6.875250 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805588 2.539338 9.806884 0.000000 25 C 2.089705 7.664058 5.631431 7.930224 0.000000 26 C 8.856917 3.029356 11.108792 1.403345 9.055482 27 C 7.956388 3.776027 9.766137 1.402929 7.724454 28 C 9.889642 4.412638 12.213306 2.425529 9.874096 29 C 9.088980 4.958486 11.000630 2.426025 8.664314 30 C 9.999927 5.220285 12.170213 2.803607 9.700656 31 C 11.223471 6.625638 13.440794 4.232593 10.773600 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824655 6.133011 4.641710 3.870379 34 H 2.648002 4.605610 5.111625 6.043717 4.137127 35 H 6.404071 4.865815 5.735766 4.895353 6.522056 36 H 6.152005 5.780721 4.323226 6.395748 6.579452 37 H 7.008177 4.632917 5.936799 5.357814 7.591616 38 H 3.679108 5.669680 5.131057 5.619074 3.143055 39 H 4.692621 7.283770 3.373841 7.427692 4.288523 40 H 5.042614 8.511471 2.162420 9.983784 6.325012 41 H 5.782199 9.438060 2.144951 9.846248 5.548934 42 H 1.081164 6.942570 5.166385 8.195483 3.149278 43 H 7.612270 1.080614 9.823251 2.949015 8.470721 44 H 3.135245 8.483093 6.222861 8.493039 1.081409 45 H 9.018920 2.733372 11.352805 2.164892 9.444921 46 H 7.344941 4.039225 8.860532 2.146571 7.005484 47 H 10.747015 5.073336 13.203917 3.408825 10.792104 48 H 9.408093 5.900111 11.153532 3.409494 8.755135 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809175 6.140475 8.076869 7.519650 8.393289 33 H 5.726222 4.944998 6.825819 6.182844 7.027886 34 H 7.074127 6.498744 8.292038 7.805535 8.620814 35 H 6.231082 4.686020 7.171649 5.872442 7.023139 36 H 7.688591 6.364390 8.747747 7.604519 8.716481 37 H 6.514651 5.552950 7.612912 6.804300 7.744582 38 H 6.945546 5.268744 7.798555 6.343927 7.541455 39 H 8.815692 7.029215 9.702191 8.105261 9.391206 40 H 11.151702 10.242952 12.388795 11.574234 12.588352 41 H 11.226540 9.499993 12.161288 10.580461 11.872498 42 H 9.178025 8.508171 10.291331 9.696805 10.532865 43 H 2.922753 4.322020 4.258670 5.322869 5.301755 44 H 9.617064 8.136579 10.323313 8.953986 10.023342 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344767 3.257869 0.000000 34 H 9.981566 2.609183 1.779648 0.000000 35 H 8.265167 3.059497 4.253878 4.743353 0.000000 36 H 9.995845 2.499026 4.713879 4.530877 1.776339 37 H 9.054169 2.476453 4.852336 4.878295 1.774386 38 H 8.707998 4.034412 2.593437 3.459705 3.483186 39 H 10.540159 4.309260 4.529279 4.583338 3.537610 40 H 13.946080 4.494158 6.149471 4.651480 6.451207 41 H 13.017692 5.796713 6.603376 6.120599 5.557133 42 H 11.802719 4.912388 3.586337 2.548796 6.839655 43 H 6.636518 5.146415 4.666353 5.387868 5.922138 44 H 10.998642 6.969315 4.764618 5.189277 7.117449 45 H 4.581839 6.841818 5.922750 7.089312 6.698115 46 H 4.598652 5.572182 4.465074 5.996992 3.825635 47 H 2.674798 8.955080 7.710633 9.129117 8.192140 48 H 2.675887 8.048527 6.678315 8.332590 6.087664 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593357 6.664918 8.344932 9.350638 44 H 7.263223 8.337614 3.667692 4.675050 7.143749 45 H 8.000805 6.729422 7.468104 9.319562 11.188596 46 H 5.531540 4.937882 4.364699 6.012997 9.487876 47 H 9.734421 8.528109 8.826520 10.759003 13.290949 48 H 7.849116 7.215622 6.434444 8.081274 11.917088 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606899 0.000000 44 H 5.818814 4.166165 9.291845 0.000000 45 H 11.664052 9.217120 2.261058 10.089288 0.000000 46 H 8.481975 7.961183 4.792166 7.392788 4.297024 47 H 13.211957 11.101116 4.708320 11.248273 2.453835 48 H 10.525181 10.105612 6.344590 8.925359 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800640333 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 2505 993. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000443 -0.000002347 -0.000001600 2 9 0.000000350 -0.000001752 -0.000000308 3 9 -0.000000136 0.000001096 0.000000248 4 8 -0.000000197 0.000001081 0.000000462 5 7 0.000000051 -0.000000791 0.000002383 6 7 0.000000049 -0.000000197 -0.000001103 7 7 -0.000000080 0.000000357 0.000002757 8 7 0.000000093 -0.000000912 0.000004123 9 7 -0.000000328 0.000001780 -0.000000459 10 6 0.000000061 0.000000056 0.000000115 11 6 0.000000115 -0.000000306 -0.000001217 12 6 0.000000166 -0.000001053 0.000001045 13 6 0.000000016 0.000000364 0.000000185 14 6 -0.000000070 0.000000810 -0.000002130 15 6 0.000000286 -0.000000810 -0.000001325 16 6 -0.000000004 -0.000000614 -0.000000004 17 6 -0.000000381 0.000001522 0.000000299 18 6 0.000000131 -0.000000881 -0.000001322 19 6 0.000000037 -0.000000345 -0.000000120 20 6 -0.000000380 0.000001766 0.000000504 21 6 0.000000013 -0.000001206 0.000003096 22 6 0.000000454 -0.000002192 -0.000001540 23 6 -0.000000151 0.000000851 0.000000181 24 6 0.000000104 -0.000000363 -0.000001090 25 6 -0.000000260 0.000000285 0.000004123 26 6 0.000000246 -0.000001022 -0.000001318 27 6 -0.000000151 0.000000877 -0.000000746 28 6 0.000000120 -0.000000473 -0.000001172 29 6 -0.000000227 0.000001425 -0.000000539 30 6 -0.000000106 0.000000757 -0.000000777 31 6 -0.000000192 0.000001333 -0.000000619 32 1 0.000000209 -0.000001022 -0.000001514 33 1 0.000000192 -0.000001102 0.000001093 34 1 0.000000292 -0.000001886 0.000000795 35 1 -0.000000221 0.000001556 -0.000001847 36 1 -0.000000161 0.000001187 -0.000002115 37 1 -0.000000001 0.000000542 -0.000003081 38 1 -0.000000290 0.000001212 0.000001425 39 1 -0.000000401 0.000002244 0.000000608 40 1 0.000000219 -0.000001084 -0.000000261 41 1 -0.000000500 0.000002713 0.000000677 42 1 0.000000331 -0.000002252 0.000002787 43 1 0.000000600 -0.000002904 -0.000001673 44 1 -0.000000313 0.000000908 0.000004731 45 1 0.000000403 -0.000001967 -0.000001637 46 1 -0.000000234 0.000001373 -0.000000532 47 1 0.000000225 -0.000000986 -0.000001340 48 1 -0.000000426 0.000002373 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004731 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000131 RMS 0.000000031 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 37 DE= -2.68D-11 DEPred=-5.67D-12 R= 4.73D+00 Trust test= 4.73D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00223 0.00275 0.00347 0.00523 Eigenvalues --- 0.00629 0.00977 0.01323 0.01452 0.01494 Eigenvalues --- 0.01796 0.01901 0.01958 0.02052 0.02063 Eigenvalues --- 0.02125 0.02132 0.02161 0.02162 0.02173 Eigenvalues --- 0.02175 0.02191 0.02202 0.02211 0.02230 Eigenvalues --- 0.02240 0.02261 0.02268 0.02285 0.02463 Eigenvalues --- 0.02506 0.02617 0.02738 0.02906 0.03902 Eigenvalues --- 0.04835 0.04928 0.05448 0.05600 0.05685 Eigenvalues --- 0.05763 0.05830 0.06167 0.06683 0.07008 Eigenvalues --- 0.07376 0.08233 0.08483 0.09323 0.12480 Eigenvalues --- 0.14639 0.15179 0.15596 0.15960 0.15998 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16010 Eigenvalues --- 0.16040 0.16092 0.16158 0.16818 0.17342 Eigenvalues --- 0.17880 0.18926 0.19719 0.21937 0.22152 Eigenvalues --- 0.22702 0.22841 0.23338 0.23900 0.24063 Eigenvalues --- 0.24284 0.24621 0.24741 0.24879 0.25005 Eigenvalues --- 0.25054 0.25718 0.25832 0.26235 0.26935 Eigenvalues --- 0.27529 0.28227 0.29091 0.29614 0.30784 Eigenvalues --- 0.32234 0.32762 0.33787 0.34436 0.34481 Eigenvalues --- 0.34493 0.34547 0.34804 0.34975 0.35320 Eigenvalues --- 0.35396 0.35419 0.35453 0.35479 0.35527 Eigenvalues --- 0.35547 0.35626 0.35704 0.35959 0.36046 Eigenvalues --- 0.36386 0.41350 0.41749 0.42361 0.42527 Eigenvalues --- 0.42887 0.44402 0.44921 0.45525 0.46262 Eigenvalues --- 0.46611 0.46681 0.47355 0.47448 0.47573 Eigenvalues --- 0.48043 0.48720 0.49088 0.49840 0.52075 Eigenvalues --- 0.53125 0.54052 0.55750 0.56656 0.61171 Eigenvalues --- 0.63454 0.66256 1.26230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 37 36 35 34 33 32 31 30 29 28 RFO step: Lambda=-1.40423719D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48307 0.51693 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.137637D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720579 2.572131 2 9 0 -3.568669 -1.110782 1.745520 3 9 0 -7.012476 -1.111389 -1.421982 4 8 0 -0.870878 0.268620 -1.268138 5 7 0 -2.116378 2.042202 0.709445 6 7 0 1.546303 -1.023602 0.239135 7 7 0 -1.807977 2.736010 -0.408260 8 7 0 -3.470226 3.763714 0.716435 9 7 0 8.641673 0.969535 -1.663921 10 6 0 -1.557700 -0.217216 -0.142853 11 6 0 -0.888938 -1.569575 0.262747 12 6 0 -1.426308 0.804083 1.011942 13 6 0 -3.036610 -0.461811 -0.473750 14 6 0 -0.805619 -2.526569 -0.929574 15 6 0 0.475066 -1.390088 0.874467 16 6 0 -3.968622 -0.892778 0.471572 17 6 0 -3.517896 -0.264002 -1.770260 18 6 0 2.648261 -0.974211 1.063733 19 6 0 -5.305125 -1.117974 0.185334 20 6 0 -4.850769 -0.476847 -2.109092 21 6 0 -3.108923 2.666778 1.363127 22 6 0 2.400801 -1.320532 2.369783 23 6 0 -5.723943 -0.900688 -1.119198 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650077 3.756348 -0.360000 26 6 0 5.123711 -0.597756 1.256070 27 6 0 4.007690 -0.131709 -0.833808 28 6 0 6.332113 -0.203710 0.705790 29 6 0 5.211368 0.264044 -1.395376 30 6 0 6.383512 0.231330 -0.627069 31 6 0 7.628229 0.638178 -1.199046 32 1 0 -1.532965 -2.012612 1.028656 33 1 0 -0.366513 1.026411 1.160729 34 1 0 -1.844483 0.412613 1.939191 35 1 0 -0.148431 -2.116442 -1.697661 36 1 0 -1.795879 -2.689946 -1.362417 37 1 0 -0.407196 -3.492167 -0.607309 38 1 0 -1.058944 1.225539 -1.330617 39 1 0 -2.811904 0.059089 -2.526915 40 1 0 -5.991246 -1.450692 0.954954 41 1 0 -5.211340 -0.319962 -3.119401 42 1 0 -3.524134 2.297220 2.290458 43 1 0 3.083844 -1.358017 3.206309 44 1 0 -2.663329 4.517483 -1.128078 45 1 0 5.106126 -0.939095 2.285843 46 1 0 3.095969 -0.108401 -1.420049 47 1 0 7.239304 -0.232943 1.299839 48 1 0 5.250619 0.600006 -2.426193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436906 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082424 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799539 7 N 5.939308 4.747274 6.551100 2.775889 1.351201 8 N 7.163236 4.982914 6.394294 4.786526 2.190105 9 N 9.353916 12.846963 15.793706 9.546546 11.068836 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678913 2.965561 6.387354 2.407070 1.449358 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098173 6.385160 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228887 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255693 9.976343 4.400749 5.650314 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665475 21 C 5.965241 3.824598 6.104842 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144294 5.871082 23 C 7.495347 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633725 11.135699 5.195171 6.600189 25 C 7.080888 5.382006 6.622175 4.019267 2.089699 26 C 4.705557 8.721251 12.438763 6.561808 7.725740 27 C 4.975188 8.063047 11.079250 4.914197 6.679201 28 C 6.080283 9.996464 13.543609 7.483486 8.741918 29 C 6.293188 9.425732 12.301012 6.083578 7.828664 30 C 6.768106 10.318737 13.486559 7.282755 8.792818 31 C 8.193122 11.708964 14.746556 8.507418 10.028508 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283211 3.894018 7.443749 2.593844 2.073045 34 H 3.416213 2.308908 6.350450 3.354937 2.059554 35 H 4.380739 4.956296 6.942712 2.528821 5.192426 36 H 4.784361 3.910986 5.450529 3.101230 5.175766 37 H 3.818526 4.604531 7.068346 3.846454 5.940066 38 H 5.212964 4.606488 6.396415 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935519 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460648 42 H 5.871165 3.451583 6.129385 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189220 6.696127 44 H 8.014989 6.383931 7.119385 4.613603 3.130920 45 H 4.437183 8.693301 12.674311 7.057898 7.971055 46 H 4.904182 7.446005 10.158082 3.987617 6.027304 47 H 6.780323 10.852719 14.535928 8.521803 9.646431 48 H 7.116508 9.905041 12.422593 6.238881 8.135404 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672034 12.655893 0.000000 10 C 3.229707 2.975671 4.499326 10.380233 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418822 1.547212 13 C 4.671927 3.426352 4.411307 11.825716 1.535088 14 C 3.025942 5.382492 7.026887 10.100165 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521371 4.313999 4.689486 12.924708 2.578071 17 C 5.500979 3.711999 4.733754 12.222440 2.548138 18 C 1.377212 5.982521 7.746253 6.865802 4.440608 19 C 6.852289 5.237899 5.242118 14.222891 3.868109 20 C 6.836347 4.740660 5.279380 13.577047 3.844191 21 C 6.045940 2.198878 1.323639 12.252353 3.604398 22 C 2.314735 6.472007 7.940534 7.775838 4.816677 23 C 7.397070 5.391269 5.495947 14.497081 4.333354 24 C 2.453501 6.693209 8.587757 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703424 4.126699 26 C 3.743442 7.869707 9.652429 4.833095 6.836889 27 C 2.829330 6.498222 8.573028 4.834835 5.608770 28 C 4.877907 8.726061 10.574802 3.510855 7.935335 29 C 4.214542 7.507078 9.595703 3.512382 6.900776 30 C 5.071859 8.568651 10.553620 2.592162 7.968595 31 C 6.466816 9.698877 11.688188 1.163175 9.285932 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951399 2.731716 4.162122 9.440832 2.159829 34 H 4.055901 3.303033 3.920211 11.101894 2.194045 35 H 2.795996 5.287999 7.172058 9.316132 2.830287 36 H 4.063477 5.509225 6.983895 11.064592 2.767392 37 H 3.259821 6.386861 7.986380 10.144222 3.502097 38 H 3.782865 1.921800 4.055495 9.709717 1.934187 39 H 5.274204 3.558437 4.967591 11.522070 2.707974 40 H 7.583497 6.073430 5.796763 15.061152 4.731064 41 H 7.578958 5.317154 5.866986 13.988824 4.713754 42 H 6.398837 3.228127 2.151990 12.861054 4.013758 43 H 3.358569 7.331853 8.682594 7.747651 5.836287 44 H 7.091819 2.103190 2.149762 11.860782 4.960892 45 H 4.107128 8.280664 9.906224 5.634146 7.129253 46 H 2.447846 5.758739 7.916612 5.654755 4.826977 47 H 5.844699 9.673964 11.445858 3.492344 8.914533 48 H 4.843763 7.645806 9.794810 3.495262 7.227358 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745079 4.807137 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583065 6.195847 4.756197 2.439111 23 C 5.072913 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146236 26 C 6.171149 6.702798 8.342757 6.607141 4.731101 27 C 5.219852 5.814708 7.061216 5.377032 4.120820 28 C 7.362436 7.829590 9.446211 7.682272 5.978373 29 C 6.582193 7.081353 8.330991 6.648957 5.506442 30 C 7.544770 8.000480 9.446833 7.705914 6.308196 31 C 8.919257 9.322051 10.745921 9.012104 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641745 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392108 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948971 5.461812 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358555 6.879984 8.610883 6.914312 4.862314 46 H 4.565776 5.215188 6.215215 4.616328 3.711692 47 H 8.302438 8.732190 10.430360 8.657470 6.875671 48 H 7.044973 7.512907 8.580074 6.978063 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768871 4.309854 6.818475 4.531539 4.997270 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172500 25 C 4.903513 4.348006 7.244141 5.577247 5.081565 26 C 9.130882 9.162283 2.511288 10.496558 10.527544 27 C 8.118177 7.584780 2.481637 9.420185 8.956437 28 C 10.326414 10.156630 3.780551 11.684694 11.534948 29 C 9.439065 8.753252 3.761651 10.724050 10.114589 30 C 10.470784 9.979485 4.273668 11.794272 11.353721 31 C 11.816164 11.197156 5.702635 13.125251 12.561722 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560350 3.845790 4.092856 5.579794 4.996953 36 H 3.363650 3.002812 5.346057 4.145049 3.845476 37 H 4.539225 4.631409 4.297476 5.500435 5.576096 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389423 5.367629 43 H 7.578424 8.339428 2.219835 8.919569 9.591039 44 H 5.790819 4.899518 7.948316 6.361015 5.539910 45 H 9.254446 9.554134 2.745157 10.622536 10.893525 46 H 7.355401 6.624958 2.668191 8.612483 7.985059 47 H 11.257843 11.186770 4.656491 12.624900 12.563844 48 H 9.778541 8.835362 4.629256 11.008872 10.163573 21 22 23 24 25 21 C 0.000000 22 C 6.875250 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805589 2.539338 9.806885 0.000000 25 C 2.089705 7.664058 5.631431 7.930225 0.000000 26 C 8.856913 3.029356 11.108792 1.403345 9.055478 27 C 7.956396 3.776028 9.766138 1.402929 7.724463 28 C 9.889639 4.412638 12.213306 2.425529 9.874093 29 C 9.088988 4.958487 11.000631 2.426025 8.664323 30 C 9.999930 5.220285 12.170214 2.803607 9.700659 31 C 11.223474 6.625638 13.440794 4.232593 10.773604 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824655 6.133011 4.641711 3.870379 34 H 2.648002 4.605610 5.111625 6.043717 4.137127 35 H 6.404071 4.865815 5.735766 4.895353 6.522057 36 H 6.152004 5.780721 4.323226 6.395747 6.579452 37 H 7.008177 4.632918 5.936799 5.357814 7.591616 38 H 3.679108 5.669680 5.131057 5.619075 3.143055 39 H 4.692621 7.283770 3.373841 7.427693 4.288523 40 H 5.042613 8.511471 2.162420 9.983784 6.325012 41 H 5.782199 9.438060 2.144950 9.846248 5.548934 42 H 1.081164 6.942570 5.166384 8.195484 3.149278 43 H 7.612270 1.080614 9.823251 2.949015 8.470721 44 H 3.135245 8.483093 6.222861 8.493041 1.081409 45 H 9.018910 2.733372 11.352804 2.164892 9.444911 46 H 7.344955 4.039226 8.860534 2.146571 7.005499 47 H 10.747008 5.073336 13.203916 3.408825 10.792097 48 H 9.408105 5.900111 11.153534 3.409494 8.755150 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140474 8.076870 7.519649 8.393289 33 H 5.726218 4.945005 6.825816 6.182850 7.027888 34 H 7.074124 6.498749 8.292036 7.805539 8.620815 35 H 6.231084 4.686016 7.171650 5.872438 7.023138 36 H 7.688593 6.364387 8.747749 7.604516 8.716480 37 H 6.514655 5.552945 7.612914 6.804295 7.744581 38 H 6.945543 5.268749 7.798553 6.343932 7.541457 39 H 8.815692 7.029217 9.702191 8.105263 9.391206 40 H 11.151701 10.242953 12.388794 11.574235 12.588352 41 H 11.226540 9.499994 12.161288 10.580462 11.872499 42 H 9.178021 8.508179 10.291328 9.696812 10.532868 43 H 2.922753 4.322021 4.258670 5.322870 5.301756 44 H 9.617059 8.136589 10.323310 8.953996 10.023345 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344768 3.257869 0.000000 34 H 9.981567 2.609182 1.779648 0.000000 35 H 8.265166 3.059497 4.253878 4.743353 0.000000 36 H 9.995844 2.499027 4.713879 4.530877 1.776339 37 H 9.054167 2.476453 4.852336 4.878295 1.774386 38 H 8.708000 4.034412 2.593437 3.459705 3.483186 39 H 10.540159 4.309260 4.529279 4.583338 3.537611 40 H 13.946081 4.494158 6.149471 4.651480 6.451207 41 H 13.017692 5.796713 6.603376 6.120599 5.557134 42 H 11.802722 4.912387 3.586337 2.548796 6.839654 43 H 6.636519 5.146415 4.666354 5.387868 5.922138 44 H 10.998646 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841819 5.922742 7.089305 6.698120 46 H 4.598652 5.572181 4.465086 5.997000 3.825627 47 H 2.674798 8.955081 7.710628 9.129113 8.192143 48 H 2.675887 8.048526 6.678324 8.332597 6.087659 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681566 43 H 6.816082 5.593356 6.664919 8.344932 9.350638 44 H 7.263223 8.337615 3.667693 4.675050 7.143749 45 H 8.000809 6.729430 7.468099 9.319561 11.188595 46 H 5.531534 4.937872 4.364709 6.013000 9.487879 47 H 9.734424 8.528114 8.826516 10.759002 13.290948 48 H 7.849111 7.215614 6.434452 8.081276 11.917090 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606899 0.000000 44 H 5.818814 4.166165 9.291846 0.000000 45 H 11.664051 9.217111 2.261057 10.089278 0.000000 46 H 8.481977 7.961195 4.792167 7.392804 4.297024 47 H 13.211957 11.101110 4.708319 11.248265 2.453835 48 H 10.525183 10.105623 6.344591 8.925375 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800406830 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1472. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1472. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1625 721. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000423 -0.000002417 -0.000001600 2 9 0.000000358 -0.000001755 -0.000000278 3 9 -0.000000090 0.000001103 0.000000260 4 8 -0.000000195 0.000001055 0.000000459 5 7 0.000000035 -0.000000913 0.000002530 6 7 -0.000000006 -0.000000230 -0.000001064 7 7 0.000000010 0.000000433 0.000002595 8 7 0.000000229 -0.000001018 0.000004117 9 7 -0.000000295 0.000001792 -0.000000474 10 6 0.000000109 0.000000044 0.000000105 11 6 0.000000133 -0.000000307 -0.000001203 12 6 0.000000201 -0.000001129 0.000001035 13 6 0.000000079 0.000000387 0.000000219 14 6 -0.000000059 0.000000826 -0.000002124 15 6 0.000000340 -0.000000741 -0.000001370 16 6 -0.000000085 -0.000000638 0.000000032 17 6 -0.000000450 0.000001525 0.000000204 18 6 0.000000076 -0.000000927 -0.000001415 19 6 0.000000012 -0.000000336 -0.000000171 20 6 -0.000000406 0.000001752 0.000000541 21 6 -0.000000128 -0.000001005 0.000003048 22 6 0.000000455 -0.000002139 -0.000001476 23 6 -0.000000144 0.000000853 0.000000182 24 6 0.000000113 -0.000000365 -0.000001082 25 6 -0.000000414 0.000000331 0.000004205 26 6 0.000000348 -0.000001022 -0.000001301 27 6 -0.000000119 0.000000918 -0.000000818 28 6 0.000000148 -0.000000414 -0.000001380 29 6 -0.000000037 0.000001442 -0.000000435 30 6 -0.000000016 0.000000790 -0.000000819 31 6 -0.000000514 0.000001228 -0.000000471 32 1 0.000000199 -0.000001023 -0.000001511 33 1 0.000000205 -0.000001086 0.000001091 34 1 0.000000278 -0.000001885 0.000000810 35 1 -0.000000224 0.000001552 -0.000001846 36 1 -0.000000170 0.000001187 -0.000002116 37 1 -0.000000002 0.000000543 -0.000003082 38 1 -0.000000297 0.000001239 0.000001423 39 1 -0.000000382 0.000002247 0.000000608 40 1 0.000000231 -0.000001080 -0.000000261 41 1 -0.000000487 0.000002712 0.000000685 42 1 0.000000357 -0.000002272 0.000002772 43 1 0.000000613 -0.000002895 -0.000001650 44 1 -0.000000294 0.000000884 0.000004733 45 1 0.000000394 -0.000001996 -0.000001627 46 1 -0.000000256 0.000001388 -0.000000523 47 1 0.000000182 -0.000001017 -0.000001345 48 1 -0.000000459 0.000002379 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004733 RMS 0.000001286 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 0.000000052 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 38 DE= 3.96D-11 DEPred=-3.14D-12 R=-1.26D+01 Trust test=-1.26D+01 RLast= 1.90D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00267 0.00272 0.00353 0.00515 Eigenvalues --- 0.00617 0.00974 0.01320 0.01455 0.01492 Eigenvalues --- 0.01796 0.01894 0.01953 0.02050 0.02063 Eigenvalues --- 0.02125 0.02133 0.02156 0.02161 0.02173 Eigenvalues --- 0.02175 0.02190 0.02202 0.02210 0.02231 Eigenvalues --- 0.02240 0.02260 0.02268 0.02285 0.02462 Eigenvalues --- 0.02506 0.02619 0.02723 0.02908 0.03887 Eigenvalues --- 0.04805 0.04924 0.05446 0.05598 0.05685 Eigenvalues --- 0.05746 0.05834 0.06157 0.06685 0.06989 Eigenvalues --- 0.07370 0.08161 0.08475 0.09319 0.12417 Eigenvalues --- 0.14553 0.14941 0.15570 0.15960 0.15997 Eigenvalues --- 0.16001 0.16003 0.16004 0.16006 0.16009 Eigenvalues --- 0.16046 0.16104 0.16159 0.16816 0.17337 Eigenvalues --- 0.17839 0.18927 0.19889 0.21903 0.22082 Eigenvalues --- 0.22703 0.22712 0.23327 0.23772 0.24070 Eigenvalues --- 0.24242 0.24616 0.24766 0.24882 0.25008 Eigenvalues --- 0.25049 0.25718 0.25831 0.26163 0.26922 Eigenvalues --- 0.27529 0.28207 0.29080 0.29605 0.30683 Eigenvalues --- 0.32180 0.32831 0.33896 0.34433 0.34474 Eigenvalues --- 0.34492 0.34543 0.34812 0.34932 0.35257 Eigenvalues --- 0.35394 0.35417 0.35457 0.35477 0.35521 Eigenvalues --- 0.35547 0.35623 0.35713 0.35951 0.36036 Eigenvalues --- 0.36486 0.41361 0.41787 0.42354 0.42540 Eigenvalues --- 0.42872 0.44349 0.44941 0.45540 0.46232 Eigenvalues --- 0.46616 0.46714 0.47335 0.47463 0.47577 Eigenvalues --- 0.48028 0.48715 0.49156 0.49790 0.52029 Eigenvalues --- 0.53117 0.54103 0.55730 0.56633 0.61243 Eigenvalues --- 0.63411 0.66578 1.26166 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 38 37 36 35 34 33 32 31 30 29 RFO step: Lambda=-1.60515130D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.63401041D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002139 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23676 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 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0.00000 0.01186 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13033 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13249 0.00000 0.00000 -0.00000 -0.00000 3.13249 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000021 0.000004 NO Predicted change in Energy=-3.284750D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720577 2.572136 2 9 0 -3.568670 -1.110773 1.745525 3 9 0 -7.012476 -1.111390 -1.421978 4 8 0 -0.870877 0.268612 -1.268140 5 7 0 -2.116374 2.042203 0.709436 6 7 0 1.546301 -1.023604 0.239138 7 7 0 -1.807973 2.736007 -0.408272 8 7 0 -3.470222 3.763716 0.716418 9 7 0 8.641668 0.969550 -1.663917 10 6 0 -1.557699 -0.217218 -0.142853 11 6 0 -0.888939 -1.569577 0.262752 12 6 0 -1.426306 0.804084 1.011937 13 6 0 -3.036610 -0.461813 -0.473749 14 6 0 -0.805621 -2.526576 -0.929565 15 6 0 0.475065 -1.390089 0.874471 16 6 0 -3.968623 -0.892774 0.471575 17 6 0 -3.517895 -0.264010 -1.770260 18 6 0 2.648260 -0.974212 1.063735 19 6 0 -5.305126 -1.117970 0.185338 20 6 0 -4.850769 -0.476854 -2.109091 21 6 0 -3.108920 2.666782 1.363114 22 6 0 2.400802 -1.320531 2.369786 23 6 0 -5.723943 -0.900689 -1.119195 24 6 0 3.942809 -0.566295 0.498535 25 6 0 -2.650072 3.756345 -0.360016 26 6 0 5.123717 -0.597794 1.256059 27 6 0 4.007681 -0.131670 -0.833794 28 6 0 6.332118 -0.203744 0.705780 29 6 0 5.211358 0.264088 -1.395362 30 6 0 6.383508 0.231337 -0.627066 31 6 0 7.628224 0.638189 -1.199043 32 1 0 -1.532967 -2.012610 1.028663 33 1 0 -0.366510 1.026413 1.160723 34 1 0 -1.844480 0.412619 1.939188 35 1 0 -0.148432 -2.116452 -1.697653 36 1 0 -1.795881 -2.689953 -1.362407 37 1 0 -0.407198 -3.492172 -0.607297 38 1 0 -1.058942 1.225531 -1.330622 39 1 0 -2.811903 0.059077 -2.526917 40 1 0 -5.991247 -1.450683 0.954959 41 1 0 -5.211339 -0.319974 -3.119400 42 1 0 -3.524131 2.297228 2.290447 43 1 0 3.083845 -1.358010 3.206312 44 1 0 -2.663324 4.517477 -1.128097 45 1 0 5.106137 -0.939168 2.285820 46 1 0 3.095954 -0.108334 -1.420026 47 1 0 7.239315 -0.233006 1.299818 48 1 0 5.250603 0.600081 -2.426168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436909 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617832 4.273519 6.296611 0.000000 5 N 5.082427 3.622693 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718927 3.128012 4.799536 7 N 5.939311 4.747274 6.551101 2.775889 1.351201 8 N 7.163239 4.982911 6.394291 4.786525 2.190105 9 N 9.353914 12.846960 15.793703 9.546541 11.068824 10 C 3.866019 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096784 6.367571 2.392258 3.840714 12 C 3.678915 2.965561 6.387354 2.407070 1.449359 13 C 5.018254 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098175 6.385160 2.816374 5.027737 15 C 1.750890 4.145907 7.836749 3.025497 4.303885 16 C 5.228888 1.352935 3.591432 3.737841 3.478720 17 C 6.258854 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255694 9.976343 4.400748 5.650313 19 C 6.534263 2.334420 2.344899 4.868036 4.519902 20 C 7.402941 4.111410 2.355364 4.135512 4.665475 21 C 5.965244 3.824596 6.104840 4.205182 1.342587 22 C 1.712817 6.005688 10.150419 5.144294 5.871083 23 C 7.495348 3.591094 1.340295 4.994166 5.001906 24 C 3.980067 7.633725 11.135698 5.195169 6.600185 25 C 7.080891 5.382004 6.622174 4.019267 2.089699 26 C 4.705556 8.721256 12.438764 6.561813 7.725756 27 C 4.975187 8.063040 11.079245 4.914184 6.679172 28 C 6.080283 9.996468 13.543610 7.483490 8.741929 29 C 6.293188 9.425725 12.301007 6.083567 7.828635 30 C 6.768105 10.318735 13.486556 7.282751 8.792808 31 C 8.193121 11.708961 14.746553 8.507413 10.028496 32 H 2.769298 2.339078 6.069832 3.304186 4.108988 33 H 3.283214 3.894019 7.443750 2.593844 2.073045 34 H 3.416215 2.308908 6.350450 3.354937 2.059554 35 H 4.380738 4.956298 6.942712 2.528821 5.192426 36 H 4.784360 3.910988 5.450530 3.101230 5.175766 37 H 3.818523 4.604534 7.068346 3.846454 5.940066 38 H 5.212966 4.606488 6.396414 0.977224 2.438638 39 H 6.468250 4.493885 4.498411 2.322930 3.858825 40 H 6.935521 2.570878 2.609187 5.840919 5.222564 41 H 8.358551 5.195308 2.598399 4.755335 5.460648 42 H 5.871168 3.451579 6.129382 4.880429 2.132232 43 H 2.447698 6.815495 11.109346 6.189220 6.696127 44 H 8.014992 6.383929 7.119384 4.613603 3.130920 45 H 4.437183 8.693310 12.674313 7.057908 7.971087 46 H 4.904182 7.445992 10.158075 3.987594 6.027253 47 H 6.780322 10.852726 14.535930 8.521810 9.646452 48 H 7.116507 9.905030 12.422586 6.238863 8.135360 6 7 8 9 10 6 N 0.000000 7 N 5.079859 0.000000 8 N 6.950665 2.254814 0.000000 9 N 7.611734 10.672019 12.655878 0.000000 10 C 3.229705 2.975672 4.499325 10.380228 0.000000 11 C 2.495804 4.453420 5.942462 10.049462 1.562252 12 C 3.574081 2.427960 3.608926 10.418813 1.547212 13 C 4.671926 3.426352 4.411305 11.825712 1.535088 14 C 3.025942 5.382493 7.026886 10.100169 2.552972 15 C 1.298271 4.886958 6.492455 8.871567 2.557871 16 C 5.521370 4.313999 4.689483 12.924705 2.578071 17 C 5.500977 3.712000 4.733753 12.222436 2.548138 18 C 1.377212 5.982520 7.746252 6.865801 4.440607 19 C 6.852288 5.237899 5.242116 14.222887 3.868109 20 C 6.836345 4.740661 5.279379 13.577043 3.844191 21 C 6.045937 2.198878 1.323639 12.252340 3.604398 22 C 2.314735 6.472008 7.940536 7.775836 4.816678 23 C 7.397069 5.391270 5.495945 14.497078 4.333354 24 C 2.453501 6.693205 8.587753 5.395766 5.548768 25 C 6.388775 1.323839 1.353296 11.703409 4.126699 26 C 3.743440 7.869723 9.652449 4.833094 6.836894 27 C 2.829332 6.498189 8.572994 4.834834 5.608759 28 C 4.877906 8.726072 10.574816 3.510854 7.935337 29 C 4.214544 7.507046 9.595668 3.512381 6.900766 30 C 5.071859 8.568641 10.553609 2.592161 7.968591 31 C 6.466815 9.698864 11.688174 1.163175 9.285927 32 H 3.329170 4.968880 6.100525 10.939216 2.143943 33 H 2.951396 2.731716 4.162123 9.440821 2.159829 34 H 4.055898 3.303034 3.920211 11.101885 2.194045 35 H 2.795997 5.287999 7.172057 9.316136 2.830287 36 H 4.063477 5.509225 6.983894 11.064596 2.767392 37 H 3.259822 6.386861 7.986379 10.144229 3.502097 38 H 3.782862 1.921800 4.055494 9.709708 1.934187 39 H 5.274202 3.558439 4.967591 11.522066 2.707974 40 H 7.583497 6.073430 5.796760 15.061149 4.731064 41 H 7.578956 5.317156 5.866986 13.988820 4.713754 42 H 6.398834 3.228127 2.151990 12.861041 4.013757 43 H 3.358569 7.331853 8.682594 7.747648 5.836287 44 H 7.091816 2.103190 2.149762 11.860764 4.960892 45 H 4.107124 8.280698 9.906265 5.634146 7.129263 46 H 2.447849 5.758682 7.916554 5.654755 4.826957 47 H 5.844697 9.673987 11.445887 3.492343 8.914539 48 H 4.843765 7.645756 9.794755 3.495261 7.227343 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160083 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640906 1.397034 3.630758 4.919999 18 C 3.675297 4.446022 5.911358 4.279295 2.220709 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745079 4.807137 2.442487 4.685708 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583066 6.195848 4.756196 2.439112 23 C 5.072913 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564972 7.047591 5.331956 3.584022 25 C 5.644013 3.477888 4.237358 6.572783 6.146236 26 C 6.171147 6.702809 8.342761 6.607132 4.731099 27 C 5.219854 5.814686 7.061208 5.377045 4.120821 28 C 7.362434 7.829597 9.446213 7.682266 5.978373 29 C 6.582195 7.081332 8.330983 6.648970 5.506443 30 C 7.544770 8.000473 9.446829 7.705917 6.308196 31 C 8.919257 9.322042 10.745917 9.012108 7.718876 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744481 36 H 2.172309 4.240566 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759329 3.872778 2.130098 3.641744 4.947088 40 H 5.150421 5.091749 3.427674 5.621361 6.467097 41 H 5.628819 5.714713 3.427687 5.392108 7.030743 42 H 5.099801 2.874880 3.935830 6.405299 5.620931 43 H 4.948971 5.461812 7.197637 5.796461 3.499177 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358550 6.880008 8.610889 6.914293 4.862311 46 H 4.565780 5.215149 6.215201 4.616355 3.711694 47 H 8.302435 8.732205 10.430365 8.657459 6.875669 48 H 7.044976 7.512875 8.580062 6.978083 6.136836 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823297 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157795 2.425257 0.000000 21 C 3.768869 4.309853 6.818474 4.531537 4.997269 22 C 6.660011 7.299807 1.373659 8.012126 8.564893 23 C 2.368916 2.386606 8.652420 1.387237 1.386348 24 C 7.918211 7.803904 1.470274 9.269667 9.172498 25 C 4.903512 4.348007 7.244140 5.577246 5.081565 26 C 9.130885 9.162285 2.511288 10.496561 10.527546 27 C 8.118170 7.584773 2.481637 9.420180 8.956431 28 C 10.326416 10.156632 3.780551 11.684696 11.534949 29 C 9.439059 8.753245 3.761651 10.724044 10.114583 30 C 10.470781 9.979481 4.273668 11.794270 11.353718 31 C 11.816161 11.197152 5.702635 13.125248 12.561718 32 H 2.738028 3.851170 4.308382 3.967463 4.817868 33 H 4.139253 4.493003 3.619495 5.471716 5.749788 34 H 2.893081 4.125306 4.782723 4.170703 5.120302 35 H 4.560351 3.845789 4.092855 5.579795 4.996952 36 H 3.363651 3.002812 5.346057 4.145050 3.845475 37 H 4.539227 4.631409 4.297476 5.500436 5.576096 38 H 4.025093 2.908344 4.931041 5.081359 4.228721 39 H 3.351862 1.084131 6.616181 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927483 3.401013 1.084135 42 H 3.698916 4.800970 7.092641 4.389419 5.367628 43 H 7.578425 8.339428 2.219835 8.919570 9.591039 44 H 5.790818 4.899518 7.948315 6.361013 5.539910 45 H 9.254453 9.554138 2.745156 10.622542 10.893528 46 H 7.355389 6.624945 2.668191 8.612473 7.985050 47 H 11.257848 11.186774 4.656490 12.624904 12.563846 48 H 9.778531 8.835351 4.629256 11.008864 10.163564 21 22 23 24 25 21 C 0.000000 22 C 6.875251 0.000000 23 C 5.072185 8.852160 0.000000 24 C 7.805585 2.539338 9.806883 0.000000 25 C 2.089705 7.664060 5.631430 7.930221 0.000000 26 C 8.856931 3.029357 11.108794 1.403345 9.055496 27 C 7.956365 3.776027 9.766132 1.402929 7.724429 28 C 9.889652 4.412638 12.213307 2.425529 9.874106 29 C 9.088958 4.958485 11.000626 2.426025 8.664288 30 C 9.999920 5.220284 12.170211 2.803607 9.700648 31 C 11.223462 6.625637 13.440791 4.232592 10.773589 32 H 4.948959 4.213326 4.838796 5.688320 6.037980 33 H 3.201966 3.824656 6.133012 4.641707 3.870379 34 H 2.648003 4.605610 5.111626 6.043714 4.137127 35 H 6.404070 4.865814 5.735766 4.895353 6.522056 36 H 6.152004 5.780720 4.323226 6.395748 6.579452 37 H 7.008176 4.632916 5.936800 5.357816 7.591616 38 H 3.679108 5.669680 5.131057 5.619072 3.143055 39 H 4.692621 7.283770 3.373841 7.427690 4.288525 40 H 5.042610 8.511472 2.162420 9.983783 6.325010 41 H 5.782199 9.438060 2.144950 9.846246 5.548935 42 H 1.081164 6.942572 5.166382 8.195481 3.149278 43 H 7.612271 1.080614 9.823252 2.949014 8.470722 44 H 3.135245 8.483094 6.222860 8.493036 1.081409 45 H 9.018948 2.733373 11.352808 2.164891 9.444950 46 H 7.344903 4.039224 8.860525 2.146571 7.005439 47 H 10.747034 5.073337 13.203919 3.408825 10.792124 48 H 9.408057 5.900109 11.153526 3.409494 8.755093 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412611 2.412274 1.403002 1.401887 0.000000 31 C 3.718566 3.719465 2.452976 2.453514 1.428987 32 H 6.809174 6.140477 8.076869 7.519652 8.393290 33 H 5.726232 4.944977 6.825825 6.182825 7.027879 34 H 7.074134 6.498729 8.292042 7.805520 8.620808 35 H 6.231075 4.686031 7.171643 5.872453 7.023141 36 H 7.688584 6.364399 8.747743 7.604528 8.716483 37 H 6.514641 5.552967 7.612905 6.804316 7.744586 38 H 6.945553 5.268728 7.798559 6.343912 7.541450 39 H 8.815693 7.029208 9.702192 8.105255 9.391203 40 H 11.151704 10.242948 12.388796 11.574230 12.588350 41 H 11.226540 9.499989 12.161288 10.580456 11.872496 42 H 9.178038 8.508150 10.291340 9.696784 10.532858 43 H 2.922754 4.322018 4.258670 5.322867 5.301754 44 H 9.617078 8.136552 10.323324 8.953958 10.023333 45 H 1.085013 3.404505 2.130823 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344758 3.257870 0.000000 34 H 9.981558 2.609182 1.779648 0.000000 35 H 8.265170 3.059497 4.253877 4.743353 0.000000 36 H 9.995848 2.499026 4.713879 4.530877 1.776340 37 H 9.054174 2.476454 4.852335 4.878295 1.774386 38 H 8.707992 4.034412 2.593436 3.459705 3.483186 39 H 10.540155 4.309259 4.529279 4.583339 3.537609 40 H 13.946078 4.494158 6.149472 4.651481 6.451208 41 H 13.017689 5.796712 6.603376 6.120600 5.557133 42 H 11.802710 4.912386 3.586338 2.548796 6.839653 43 H 6.636516 5.146416 4.666353 5.387868 5.922138 44 H 10.998630 6.969315 4.764617 5.189277 7.117449 45 H 4.581839 6.841814 5.922771 7.089328 6.698101 46 H 4.598652 5.572185 4.465039 5.996966 3.825658 47 H 2.674797 8.955079 7.710646 9.129127 8.192131 48 H 2.675886 8.048530 6.678286 8.332568 6.087681 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153657 4.698821 2.421695 0.000000 40 H 4.950462 6.147351 6.059178 4.950865 0.000000 41 H 4.513223 6.281184 4.778150 2.500402 4.299670 42 H 6.418891 7.185356 4.509749 5.359438 4.681562 43 H 6.816083 5.593357 6.664918 8.344932 9.350640 44 H 7.263223 8.337615 3.667692 4.675051 7.143747 45 H 8.000792 6.729400 7.468117 9.319565 11.188600 46 H 5.531558 4.937912 4.364670 6.012987 9.487870 47 H 9.734413 8.528096 8.826529 10.759005 13.290953 48 H 7.849131 7.215646 6.434421 8.081265 11.917082 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606900 0.000000 44 H 5.818815 4.166165 9.291846 0.000000 45 H 11.664053 9.217148 2.261062 10.089317 0.000000 46 H 8.481968 7.961147 4.792164 7.392741 4.297024 47 H 13.211958 11.101135 4.708320 11.248294 2.453836 48 H 10.525175 10.105579 6.344587 8.925314 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802976007 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 252. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2790 1543. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 753. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3543 234. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000531 -0.000002379 -0.000001724 2 9 0.000000299 -0.000001730 -0.000000430 3 9 -0.000000344 0.000001062 0.000000193 4 8 -0.000000198 0.000001174 0.000000471 5 7 0.000000034 -0.000000603 0.000002191 6 7 0.000000186 -0.000000145 -0.000001162 7 7 -0.000000256 0.000000178 0.000003159 8 7 -0.000000162 -0.000000608 0.000004177 9 7 -0.000000329 0.000001780 -0.000000463 10 6 -0.000000139 0.000000058 0.000000209 11 6 0.000000029 -0.000000243 -0.000001246 12 6 0.000000125 -0.000000892 0.000001084 13 6 -0.000000238 0.000000264 0.000000054 14 6 -0.000000101 0.000000774 -0.000002146 15 6 0.000000033 -0.000000877 -0.000001154 16 6 0.000000288 -0.000000532 -0.000000151 17 6 -0.000000125 0.000001508 0.000000656 18 6 0.000000345 -0.000000946 -0.000001100 19 6 0.000000122 -0.000000365 0.000000035 20 6 -0.000000295 0.000001817 0.000000384 21 6 0.000000402 -0.000001659 0.000003061 22 6 0.000000441 -0.000002111 -0.000001616 23 6 -0.000000138 0.000000848 0.000000231 24 6 0.000000090 -0.000000359 -0.000001100 25 6 -0.000000010 0.000000131 0.000003914 26 6 0.000000123 -0.000001026 -0.000001349 27 6 -0.000000175 0.000000833 -0.000000648 28 6 0.000000039 -0.000000561 -0.000000893 29 6 -0.000000472 0.000001401 -0.000000652 30 6 -0.000000161 0.000000750 -0.000000780 31 6 0.000000112 0.000001428 -0.000000758 32 1 0.000000286 -0.000001003 -0.000001532 33 1 0.000000129 -0.000001120 0.000001107 34 1 0.000000328 -0.000001863 0.000000740 35 1 -0.000000214 0.000001554 -0.000001862 36 1 -0.000000121 0.000001198 -0.000002097 37 1 0.000000007 0.000000519 -0.000003089 38 1 -0.000000231 0.000001179 0.000001350 39 1 -0.000000458 0.000002224 0.000000625 40 1 0.000000185 -0.000001098 -0.000000241 41 1 -0.000000540 0.000002716 0.000000627 42 1 0.000000272 -0.000002220 0.000002833 43 1 0.000000542 -0.000002890 -0.000001758 44 1 -0.000000351 0.000000998 0.000004697 45 1 0.000000432 -0.000001954 -0.000001662 46 1 -0.000000201 0.000001378 -0.000000555 47 1 0.000000281 -0.000000980 -0.000001325 48 1 -0.000000402 0.000002390 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004697 RMS 0.000001284 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 0.000000057 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= -4.91D-11 DEPred=-3.28D-12 R= 1.50D+01 Trust test= 1.50D+01 RLast= 7.27D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00219 0.00278 0.00348 0.00523 Eigenvalues --- 0.00622 0.00978 0.01324 0.01450 0.01494 Eigenvalues --- 0.01796 0.01901 0.01960 0.02051 0.02063 Eigenvalues --- 0.02125 0.02132 0.02161 0.02162 0.02173 Eigenvalues --- 0.02175 0.02191 0.02202 0.02212 0.02230 Eigenvalues --- 0.02240 0.02261 0.02268 0.02285 0.02465 Eigenvalues --- 0.02506 0.02619 0.02738 0.02907 0.03907 Eigenvalues --- 0.04830 0.04938 0.05447 0.05600 0.05686 Eigenvalues --- 0.05760 0.05834 0.06181 0.06672 0.06995 Eigenvalues --- 0.07375 0.08203 0.08483 0.09319 0.12469 Eigenvalues --- 0.14635 0.15121 0.15576 0.15960 0.15997 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16041 0.16097 0.16160 0.16818 0.17309 Eigenvalues --- 0.17853 0.18918 0.19841 0.21938 0.22132 Eigenvalues --- 0.22705 0.22810 0.23331 0.23864 0.24070 Eigenvalues --- 0.24224 0.24619 0.24754 0.24880 0.25012 Eigenvalues --- 0.25057 0.25728 0.25833 0.26253 0.26899 Eigenvalues --- 0.27557 0.28253 0.29133 0.29628 0.30816 Eigenvalues --- 0.32271 0.32787 0.33762 0.34434 0.34480 Eigenvalues --- 0.34489 0.34544 0.34807 0.34942 0.35293 Eigenvalues --- 0.35397 0.35415 0.35460 0.35478 0.35543 Eigenvalues --- 0.35548 0.35630 0.35692 0.35966 0.36027 Eigenvalues --- 0.36343 0.41393 0.41969 0.42372 0.42424 Eigenvalues --- 0.42887 0.44333 0.44980 0.45551 0.46280 Eigenvalues --- 0.46610 0.46700 0.47376 0.47468 0.47593 Eigenvalues --- 0.48047 0.48746 0.49042 0.49896 0.51962 Eigenvalues --- 0.53154 0.54007 0.55808 0.56646 0.61170 Eigenvalues --- 0.63386 0.66294 1.26303 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 39 38 37 36 35 34 33 32 31 30 RFO step: Lambda=-3.49668037D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22443 0.77557 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001618 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23676 -0.00000 -0.00000 0.00000 -0.00000 3.23676 R3 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 -0.00000 0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 -0.00000 0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 -0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10889 0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 -0.00000 0.00000 0.00000 2.04159 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 -0.00000 -0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 -0.00000 0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 -0.00000 0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 0.00000 2.20689 A48 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 -0.00000 0.00000 2.12342 A51 2.06707 -0.00000 -0.00000 0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 -0.00000 0.00000 2.12152 A53 2.09459 0.00000 -0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 -0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 -0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25350 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 0.00000 0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 -0.00000 0.00000 2.10103 A71 2.07227 -0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10996 0.00000 0.00000 -0.00000 0.00000 2.10996 A73 2.07292 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-3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000106 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.249147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720583 2.572131 2 9 0 -3.568668 -1.110779 1.745522 3 9 0 -7.012477 -1.111386 -1.421978 4 8 0 -0.870877 0.268616 -1.268140 5 7 0 -2.116375 2.042202 0.709441 6 7 0 1.546302 -1.023604 0.239135 7 7 0 -1.807975 2.736008 -0.408265 8 7 0 -3.470221 3.763716 0.716430 9 7 0 8.641670 0.969545 -1.663917 10 6 0 -1.557700 -0.217218 -0.142854 11 6 0 -0.888939 -1.569578 0.262747 12 6 0 -1.426306 0.804082 1.011939 13 6 0 -3.036610 -0.461812 -0.473750 14 6 0 -0.805620 -2.526573 -0.929572 15 6 0 0.475065 -1.390090 0.874467 16 6 0 -3.968622 -0.892776 0.471574 17 6 0 -3.517896 -0.264005 -1.770260 18 6 0 2.648260 -0.974213 1.063733 19 6 0 -5.305126 -1.117971 0.185336 20 6 0 -4.850770 -0.476848 -2.109090 21 6 0 -3.108918 2.666780 1.363123 22 6 0 2.400801 -1.320535 2.369783 23 6 0 -5.723943 -0.900686 -1.119196 24 6 0 3.942809 -0.566295 0.498535 25 6 0 -2.650073 3.756347 -0.360005 26 6 0 5.123711 -0.597764 1.256068 27 6 0 4.007687 -0.131699 -0.833804 28 6 0 6.332113 -0.203716 0.705789 29 6 0 5.211365 0.264057 -1.395372 30 6 0 6.383510 0.231335 -0.627067 31 6 0 7.628226 0.638185 -1.199044 32 1 0 -1.532966 -2.012612 1.028657 33 1 0 -0.366510 1.026410 1.160725 34 1 0 -1.844481 0.412614 1.939189 35 1 0 -0.148432 -2.116447 -1.697659 36 1 0 -1.795881 -2.689949 -1.362415 37 1 0 -0.407199 -3.492171 -0.607306 38 1 0 -1.058943 1.225534 -1.330620 39 1 0 -2.811905 0.059085 -2.526916 40 1 0 -5.991246 -1.450686 0.954957 41 1 0 -5.211341 -0.319965 -3.119399 42 1 0 -3.524128 2.297224 2.290455 43 1 0 3.083844 -1.358019 3.206309 44 1 0 -2.663326 4.517480 -1.128084 45 1 0 5.106127 -0.939111 2.285838 46 1 0 3.095964 -0.108385 -1.420043 47 1 0 7.239305 -0.232954 1.299836 48 1 0 5.250615 0.600026 -2.426186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436906 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617832 4.273519 6.296612 0.000000 5 N 5.082426 3.622693 6.201603 2.933888 0.000000 6 N 2.562503 5.332890 8.718928 3.128013 4.799536 7 N 5.939311 4.747274 6.551099 2.775889 1.351201 8 N 7.163238 4.982913 6.394294 4.786526 2.190105 9 N 9.353915 12.846960 15.793705 9.546544 11.068828 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096784 6.367571 2.392258 3.840714 12 C 3.678915 2.965561 6.387353 2.407070 1.449359 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098175 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228887 1.352935 3.591432 3.737842 3.478721 17 C 6.258854 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255692 9.976343 4.400748 5.650312 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665475 21 C 5.965243 3.824598 6.104842 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144294 5.871082 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135699 5.195170 6.600185 25 C 7.080890 5.382005 6.622173 4.019268 2.089699 26 C 4.705557 8.721251 12.438763 6.561809 7.725740 27 C 4.975188 8.063044 11.079249 4.914193 6.679190 28 C 6.080283 9.996464 13.543609 7.483486 8.741916 29 C 6.293188 9.425729 12.301011 6.083574 7.828653 30 C 6.768106 10.318735 13.486558 7.282753 8.792811 31 C 8.193122 11.708962 14.746555 8.507415 10.028500 32 H 2.769298 2.339077 6.069832 3.304186 4.108988 33 H 3.283213 3.894018 7.443749 2.593844 2.073045 34 H 3.416214 2.308908 6.350449 3.354937 2.059554 35 H 4.380737 4.956298 6.942713 2.528821 5.192426 36 H 4.784360 3.910988 5.450531 3.101229 5.175766 37 H 3.818524 4.604532 7.068347 3.846454 5.940066 38 H 5.212966 4.606488 6.396414 0.977224 2.438638 39 H 6.468250 4.493885 4.498411 2.322931 3.858825 40 H 6.935519 2.570878 2.609187 5.840919 5.222564 41 H 8.358551 5.195308 2.598399 4.755335 5.460648 42 H 5.871166 3.451582 6.129386 4.880430 2.132232 43 H 2.447698 6.815493 11.109346 6.189221 6.696127 44 H 8.014992 6.383930 7.119384 4.613603 3.130920 45 H 4.437183 8.693302 12.674311 7.057900 7.971059 46 H 4.904182 7.446001 10.158081 3.987611 6.027288 47 H 6.780323 10.852719 14.535928 8.521804 9.646432 48 H 7.116507 9.905037 12.422592 6.238875 8.135389 6 7 8 9 10 6 N 0.000000 7 N 5.079860 0.000000 8 N 6.950665 2.254814 0.000000 9 N 7.611734 10.672025 12.655882 0.000000 10 C 3.229706 2.975671 4.499326 10.380230 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574081 2.427960 3.608926 10.418815 1.547212 13 C 4.671926 3.426351 4.411307 11.825714 1.535088 14 C 3.025943 5.382492 7.026888 10.100168 2.552972 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521371 4.313999 4.689485 12.924706 2.578071 17 C 5.500978 3.711999 4.733755 12.222439 2.548138 18 C 1.377212 5.982520 7.746251 6.865802 4.440607 19 C 6.852288 5.237898 5.242118 14.222889 3.868109 20 C 6.836347 4.740660 5.279381 13.577046 3.844191 21 C 6.045937 2.198878 1.323639 12.252343 3.604399 22 C 2.314735 6.472007 7.940534 7.775837 4.816677 23 C 7.397069 5.391268 5.495947 14.497080 4.333354 24 C 2.453501 6.693206 8.587752 5.395766 5.548768 25 C 6.388776 1.323839 1.353296 11.703414 4.126699 26 C 3.743441 7.869708 9.652429 4.833095 6.836889 27 C 2.829331 6.498211 8.573015 4.834834 5.608766 28 C 4.877907 8.726060 10.574799 3.510855 7.935334 29 C 4.214543 7.507066 9.595689 3.512381 6.900772 30 C 5.071859 8.568644 10.553611 2.592161 7.968592 31 C 6.466815 9.698869 11.688178 1.163175 9.285929 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951395 2.731716 4.162122 9.440824 2.159829 34 H 4.055898 3.303034 3.920211 11.101887 2.194045 35 H 2.795997 5.287999 7.172059 9.316135 2.830287 36 H 4.063478 5.509224 6.983895 11.064595 2.767392 37 H 3.259824 6.386861 7.986380 10.144228 3.502097 38 H 3.782863 1.921800 4.055495 9.709712 1.934187 39 H 5.274203 3.558437 4.967592 11.522069 2.707974 40 H 7.583497 6.073429 5.796762 15.061150 4.731064 41 H 7.578958 5.317154 5.866987 13.988823 4.713754 42 H 6.398834 3.228127 2.151989 12.861043 4.013758 43 H 3.358569 7.331854 8.682593 7.747650 5.836287 44 H 7.091817 2.103190 2.149761 11.860771 4.960892 45 H 4.107127 8.280670 9.906229 5.634146 7.129254 46 H 2.447847 5.758722 7.916595 5.654755 4.826971 47 H 5.844699 9.673966 11.445859 3.492344 8.914533 48 H 4.843763 7.645790 9.794791 3.495261 7.227353 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395713 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446021 5.911358 4.279296 2.220709 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807137 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583065 6.195847 4.756197 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564972 7.047591 5.331957 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171148 6.702798 8.342757 6.607140 4.731100 27 C 5.219853 5.814700 7.061213 5.377036 4.120820 28 C 7.362435 7.829588 9.446211 7.682272 5.978373 29 C 6.582194 7.081345 8.330988 6.648962 5.506442 30 C 7.544770 8.000475 9.446831 7.705917 6.308196 31 C 8.919257 9.322044 10.745919 9.012107 7.718876 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744481 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641745 4.947089 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948971 5.461812 7.197636 5.796461 3.499177 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358554 6.879987 8.610883 6.914308 4.862313 46 H 4.565777 5.215176 6.215211 4.616336 3.711692 47 H 8.302437 8.732190 10.430360 8.657469 6.875670 48 H 7.044974 7.512896 8.580070 6.978069 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768871 4.309855 6.818472 4.531539 4.997271 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386606 8.652420 1.387237 1.386348 24 C 7.918211 7.803905 1.470274 9.269668 9.172499 25 C 4.903513 4.348007 7.244139 5.577246 5.081565 26 C 9.130882 9.162284 2.511288 10.496558 10.527545 27 C 8.118175 7.584778 2.481637 9.420184 8.956436 28 C 10.326413 10.156630 3.780551 11.684693 11.534948 29 C 9.439063 8.753250 3.761651 10.724048 10.114588 30 C 10.470782 9.979483 4.273668 11.794271 11.353720 31 C 11.816162 11.197155 5.702635 13.125249 12.561721 32 H 2.738028 3.851170 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619494 5.471716 5.749788 34 H 2.893081 4.125305 4.782722 4.170702 5.120301 35 H 4.560351 3.845791 4.092856 5.579796 4.996954 36 H 3.363651 3.002812 5.346058 4.145051 3.845476 37 H 4.539226 4.631409 4.297478 5.500436 5.576096 38 H 4.025093 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698920 4.800973 7.092639 4.389423 5.367631 43 H 7.578424 8.339429 2.219835 8.919569 9.591039 44 H 5.790818 4.899518 7.948314 6.361013 5.539910 45 H 9.254447 9.554135 2.745157 10.622537 10.893525 46 H 7.355397 6.624955 2.668191 8.612481 7.985057 47 H 11.257843 11.186771 4.656491 12.624900 12.563844 48 H 9.778538 8.835359 4.629256 11.008870 10.163571 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805584 2.539338 9.806884 0.000000 25 C 2.089705 7.664059 5.631430 7.930221 0.000000 26 C 8.856912 3.029356 11.108792 1.403345 9.055478 27 C 7.956384 3.776028 9.766136 1.402929 7.724451 28 C 9.889636 4.412638 12.213306 2.425529 9.874091 29 C 9.088976 4.958487 11.000630 2.426025 8.664310 30 C 9.999922 5.220285 12.170213 2.803607 9.700651 31 C 11.223464 6.625638 13.440793 4.232593 10.773594 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824654 6.133011 4.641707 3.870379 34 H 2.648003 4.605609 5.111625 6.043713 4.137127 35 H 6.404071 4.865814 5.735767 4.895354 6.522057 36 H 6.152005 5.780721 4.323227 6.395749 6.579452 37 H 7.008177 4.632918 5.936800 5.357817 7.591617 38 H 3.679109 5.669681 5.131057 5.619073 3.143055 39 H 4.692622 7.283771 3.373841 7.427692 4.288524 40 H 5.042612 8.511470 2.162420 9.983783 6.325010 41 H 5.782200 9.438060 2.144950 9.846248 5.548934 42 H 1.081164 6.942569 5.166385 8.195479 3.149278 43 H 7.612269 1.080614 9.823251 2.949015 8.470722 44 H 3.135245 8.483093 6.222860 8.493037 1.081409 45 H 9.018915 2.733372 11.352804 2.164892 9.444917 46 H 7.344939 4.039225 8.860532 2.146571 7.005482 47 H 10.747008 5.073336 13.203916 3.408825 10.792098 48 H 9.408088 5.900111 11.153532 3.409494 8.755131 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718566 3.719465 2.452976 2.453515 1.428987 32 H 6.809175 6.140475 8.076870 7.519650 8.393290 33 H 5.726217 4.944994 6.825814 6.182840 7.027881 34 H 7.074123 6.498741 8.292034 7.805531 8.620809 35 H 6.231083 4.686021 7.171650 5.872443 7.023141 36 H 7.688592 6.364391 8.747749 7.604520 8.716482 37 H 6.514655 5.552953 7.612915 6.804304 7.744586 38 H 6.945544 5.268743 7.798553 6.343926 7.541453 39 H 8.815692 7.029215 9.702191 8.105261 9.391205 40 H 11.151701 10.242952 12.388793 11.574233 12.588351 41 H 11.226540 9.499993 12.161288 10.580461 11.872498 42 H 9.178019 8.508167 10.291325 9.696800 10.532859 43 H 2.922753 4.322020 4.258670 5.322869 5.301755 44 H 9.617060 8.136577 10.323309 8.953982 10.023337 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344761 3.257870 0.000000 34 H 9.981560 2.609182 1.779648 0.000000 35 H 8.265169 3.059497 4.253877 4.743353 0.000000 36 H 9.995847 2.499027 4.713879 4.530877 1.776340 37 H 9.054173 2.476453 4.852335 4.878295 1.774386 38 H 8.707996 4.034412 2.593437 3.459705 3.483187 39 H 10.540158 4.309259 4.529279 4.583338 3.537611 40 H 13.946079 4.494158 6.149471 4.651480 6.451209 41 H 13.017692 5.796712 6.603376 6.120600 5.557135 42 H 11.802712 4.912388 3.586336 2.548796 6.839655 43 H 6.636518 5.146415 4.666353 5.387867 5.922138 44 H 10.998636 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841818 5.922746 7.089307 6.698116 46 H 4.598652 5.572182 4.465071 5.996989 3.825636 47 H 2.674798 8.955080 7.710628 9.129112 8.192141 48 H 2.675886 8.048527 6.678310 8.332586 6.087666 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153657 4.698822 2.421695 0.000000 40 H 4.950462 6.147350 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359441 4.681566 43 H 6.816083 5.593357 6.664919 8.344933 9.350638 44 H 7.263222 8.337615 3.667693 4.675051 7.143747 45 H 8.000806 6.729425 7.468102 9.319562 11.188595 46 H 5.531540 4.937884 4.364699 6.012997 9.487876 47 H 9.734423 8.528113 8.826517 10.759003 13.290948 48 H 7.849117 7.215625 6.434442 8.081273 11.917088 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483427 7.606897 0.000000 44 H 5.818814 4.166165 9.291846 0.000000 45 H 11.664052 9.217114 2.261058 10.089284 0.000000 46 H 8.481975 7.961180 4.792167 7.392786 4.297024 47 H 13.211957 11.101109 4.708319 11.248267 2.453835 48 H 10.525182 10.105607 6.344590 8.925355 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801726110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2687. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2523 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2687. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3312 2884. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000499 -0.000002369 -0.000001617 2 9 0.000000321 -0.000001743 -0.000000366 3 9 -0.000000233 0.000001080 0.000000219 4 8 -0.000000217 0.000001135 0.000000488 5 7 0.000000082 -0.000000746 0.000002322 6 7 0.000000128 -0.000000178 -0.000001113 7 7 -0.000000178 0.000000298 0.000002960 8 7 -0.000000020 -0.000000758 0.000004137 9 7 -0.000000346 0.000001773 -0.000000453 10 6 -0.000000051 0.000000076 0.000000137 11 6 0.000000083 -0.000000299 -0.000001241 12 6 0.000000140 -0.000000988 0.000001077 13 6 -0.000000094 0.000000309 0.000000182 14 6 -0.000000087 0.000000823 -0.000002117 15 6 0.000000142 -0.000000827 -0.000001293 16 6 0.000000155 -0.000000561 -0.000000120 17 6 -0.000000259 0.000001511 0.000000466 18 6 0.000000273 -0.000000918 -0.000001239 19 6 0.000000075 -0.000000355 -0.000000050 20 6 -0.000000314 0.000001799 0.000000435 21 6 0.000000174 -0.000001402 0.000003062 22 6 0.000000450 -0.000002132 -0.000001602 23 6 -0.000000172 0.000000835 0.000000231 24 6 0.000000078 -0.000000364 -0.000001099 25 6 -0.000000151 0.000000218 0.000004002 26 6 0.000000108 -0.000001045 -0.000001338 27 6 -0.000000179 0.000000834 -0.000000612 28 6 0.000000103 -0.000000561 -0.000000929 29 6 -0.000000482 0.000001431 -0.000000677 30 6 -0.000000223 0.000000720 -0.000000722 31 6 0.000000184 0.000001457 -0.000000790 32 1 0.000000236 -0.000001016 -0.000001528 33 1 0.000000159 -0.000001105 0.000001097 34 1 0.000000319 -0.000001867 0.000000768 35 1 -0.000000217 0.000001549 -0.000001860 36 1 -0.000000140 0.000001190 -0.000002107 37 1 0.000000010 0.000000526 -0.000003087 38 1 -0.000000255 0.000001177 0.000001386 39 1 -0.000000434 0.000002232 0.000000612 40 1 0.000000202 -0.000001088 -0.000000251 41 1 -0.000000517 0.000002713 0.000000651 42 1 0.000000311 -0.000002260 0.000002819 43 1 0.000000559 -0.000002898 -0.000001714 44 1 -0.000000328 0.000000955 0.000004709 45 1 0.000000433 -0.000001981 -0.000001670 46 1 -0.000000211 0.000001406 -0.000000540 47 1 0.000000284 -0.000001005 -0.000001345 48 1 -0.000000396 0.000002417 -0.000000283 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004709 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000419 RMS 0.000000038 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= 3.82D-11 DEPred=-1.25D-11 R=-3.06D+00 Trust test=-3.06D+00 RLast= 5.74D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00266 0.00275 0.00354 0.00515 Eigenvalues --- 0.00611 0.00973 0.01321 0.01458 0.01492 Eigenvalues --- 0.01796 0.01892 0.01952 0.02050 0.02063 Eigenvalues --- 0.02125 0.02133 0.02156 0.02162 0.02173 Eigenvalues --- 0.02175 0.02190 0.02202 0.02210 0.02231 Eigenvalues --- 0.02240 0.02260 0.02268 0.02285 0.02462 Eigenvalues --- 0.02506 0.02623 0.02723 0.02909 0.03887 Eigenvalues --- 0.04804 0.04925 0.05447 0.05597 0.05686 Eigenvalues --- 0.05743 0.05832 0.06161 0.06676 0.06997 Eigenvalues --- 0.07378 0.08149 0.08475 0.09317 0.12400 Eigenvalues --- 0.14522 0.14870 0.15585 0.15961 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16045 0.16095 0.16156 0.16817 0.17331 Eigenvalues --- 0.17828 0.18918 0.19886 0.21911 0.22078 Eigenvalues --- 0.22675 0.22724 0.23328 0.23779 0.24071 Eigenvalues --- 0.24214 0.24616 0.24762 0.24883 0.25005 Eigenvalues --- 0.25054 0.25726 0.25832 0.26168 0.26898 Eigenvalues --- 0.27547 0.28233 0.29110 0.29614 0.30702 Eigenvalues --- 0.32240 0.32830 0.33969 0.34436 0.34479 Eigenvalues --- 0.34491 0.34543 0.34813 0.34929 0.35266 Eigenvalues --- 0.35397 0.35417 0.35463 0.35481 0.35532 Eigenvalues --- 0.35550 0.35630 0.35690 0.35955 0.36029 Eigenvalues --- 0.36459 0.41340 0.41788 0.42353 0.42387 Eigenvalues --- 0.42888 0.44273 0.44922 0.45582 0.46272 Eigenvalues --- 0.46641 0.46667 0.47386 0.47451 0.47574 Eigenvalues --- 0.48022 0.48724 0.49056 0.49881 0.52039 Eigenvalues --- 0.53132 0.54018 0.55722 0.56638 0.61198 Eigenvalues --- 0.63372 0.66604 1.26191 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 40 39 38 37 36 35 34 33 32 31 RFO step: Lambda=-9.86275926D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76975 0.23025 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000400 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23676 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 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0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000026 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.270114D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720578 2.572133 2 9 0 -3.568669 -1.110779 1.745522 3 9 0 -7.012476 -1.111390 -1.421980 4 8 0 -0.870877 0.268617 -1.268139 5 7 0 -2.116377 2.042203 0.709441 6 7 0 1.546302 -1.023602 0.239136 7 7 0 -1.807976 2.736009 -0.408265 8 7 0 -3.470225 3.763715 0.716428 9 7 0 8.641672 0.969540 -1.663919 10 6 0 -1.557700 -0.217216 -0.142853 11 6 0 -0.888938 -1.569576 0.262748 12 6 0 -1.426307 0.804084 1.011940 13 6 0 -3.036610 -0.461812 -0.473750 14 6 0 -0.805619 -2.526571 -0.929571 15 6 0 0.475066 -1.390088 0.874469 16 6 0 -3.968622 -0.892776 0.471574 17 6 0 -3.517896 -0.264005 -1.770260 18 6 0 2.648261 -0.974211 1.063734 19 6 0 -5.305125 -1.117973 0.185336 20 6 0 -4.850769 -0.476850 -2.109091 21 6 0 -3.108922 2.666780 1.363122 22 6 0 2.400801 -1.320531 2.369784 23 6 0 -5.723943 -0.900688 -1.119197 24 6 0 3.942810 -0.566295 0.498535 25 6 0 -2.650076 3.756347 -0.360006 26 6 0 5.123713 -0.597771 1.256066 27 6 0 4.007687 -0.131693 -0.833802 28 6 0 6.332115 -0.203724 0.705787 29 6 0 5.211365 0.264061 -1.395370 30 6 0 6.383511 0.231333 -0.627068 31 6 0 7.628228 0.638182 -1.199045 32 1 0 -1.532965 -2.012611 1.028658 33 1 0 -0.366512 1.026412 1.160727 34 1 0 -1.844482 0.412615 1.939189 35 1 0 -0.148431 -2.116445 -1.697658 36 1 0 -1.795880 -2.689948 -1.362413 37 1 0 -0.407197 -3.492169 -0.607305 38 1 0 -1.058943 1.225536 -1.330619 39 1 0 -2.811904 0.059084 -2.526916 40 1 0 -5.991246 -1.450688 0.954956 41 1 0 -5.211340 -0.319967 -3.119400 42 1 0 -3.524132 2.297224 2.290454 43 1 0 3.083844 -1.358014 3.206310 44 1 0 -2.663329 4.517480 -1.128085 45 1 0 5.106130 -0.939123 2.285834 46 1 0 3.095963 -0.108374 -1.420039 47 1 0 7.239309 -0.232968 1.299832 48 1 0 5.250614 0.600035 -2.426183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436907 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082426 3.622693 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799538 7 N 5.939309 4.747274 6.551100 2.775889 1.351201 8 N 7.163237 4.982913 6.394293 4.786526 2.190105 9 N 9.353916 12.846962 15.793706 9.546546 11.068833 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392258 3.840714 12 C 3.678914 2.965561 6.387354 2.407070 1.449359 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098174 6.385160 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228887 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255693 9.976343 4.400749 5.650314 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665475 21 C 5.965242 3.824597 6.104842 4.205183 1.342587 22 C 1.712817 6.005687 10.150419 5.144294 5.871083 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135699 5.195171 6.600188 25 C 7.080889 5.382005 6.622174 4.019267 2.089699 26 C 4.705556 8.721253 12.438763 6.561811 7.725747 27 C 4.975188 8.063044 11.079248 4.914192 6.679190 28 C 6.080283 9.996465 13.543610 7.483488 8.741923 29 C 6.293188 9.425729 12.301010 6.083574 7.828653 30 C 6.768106 10.318736 13.486558 7.282754 8.792815 31 C 8.193122 11.708963 14.746556 8.507417 10.028505 32 H 2.769298 2.339077 6.069832 3.304185 4.108988 33 H 3.283212 3.894018 7.443749 2.593844 2.073045 34 H 3.416214 2.308908 6.350450 3.354937 2.059554 35 H 4.380738 4.956297 6.942712 2.528821 5.192426 36 H 4.784360 3.910987 5.450529 3.101230 5.175766 37 H 3.818525 4.604532 7.068346 3.846454 5.940066 38 H 5.212965 4.606488 6.396415 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858825 40 H 6.935519 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755336 5.460648 42 H 5.871166 3.451582 6.129384 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189220 6.696127 44 H 8.014990 6.383930 7.119385 4.613603 3.130920 45 H 4.437183 8.693304 12.674312 7.057902 7.971068 46 H 4.904182 7.446000 10.158080 3.987608 6.027284 47 H 6.780323 10.852721 14.535930 8.521806 9.646440 48 H 7.116507 9.905036 12.422591 6.238875 8.135388 6 7 8 9 10 6 N 0.000000 7 N 5.079861 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611735 10.672030 12.655889 0.000000 10 C 3.229707 2.975671 4.499326 10.380232 0.000000 11 C 2.495805 4.453420 5.942462 10.049462 1.562252 12 C 3.574083 2.427959 3.608926 10.418820 1.547212 13 C 4.671927 3.426352 4.411306 11.825715 1.535088 14 C 3.025942 5.382493 7.026887 10.100167 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521371 4.313999 4.689485 12.924708 2.578071 17 C 5.500978 3.711999 4.733754 12.222440 2.548138 18 C 1.377212 5.982521 7.746253 6.865802 4.440608 19 C 6.852289 5.237899 5.242117 14.222890 3.868109 20 C 6.836347 4.740660 5.279380 13.577047 3.844191 21 C 6.045939 2.198878 1.323639 12.252349 3.604398 22 C 2.314735 6.472007 7.940535 7.775838 4.816678 23 C 7.397070 5.391269 5.495946 14.497081 4.333354 24 C 2.453501 6.693208 8.587756 5.395767 5.548770 25 C 6.388777 1.323839 1.353296 11.703420 4.126699 26 C 3.743441 7.869714 9.652437 4.833095 6.836891 27 C 2.829331 6.498210 8.573015 4.834835 5.608766 28 C 4.877906 8.726066 10.574808 3.510855 7.935336 29 C 4.214543 7.507067 9.595690 3.512382 6.900773 30 C 5.071859 8.568649 10.553616 2.592162 7.968594 31 C 6.466816 9.698874 11.688184 1.163175 9.285931 32 H 3.329170 4.968880 6.100525 10.939216 2.143943 33 H 2.951398 2.731716 4.162122 9.440828 2.159829 34 H 4.055900 3.303034 3.920211 11.101891 2.194045 35 H 2.795997 5.287999 7.172058 9.316134 2.830287 36 H 4.063477 5.509224 6.983895 11.064594 2.767392 37 H 3.259822 6.386861 7.986380 10.144225 3.502097 38 H 3.782864 1.921800 4.055495 9.709715 1.934187 39 H 5.274203 3.558438 4.967591 11.522070 2.707974 40 H 7.583497 6.073430 5.796762 15.061152 4.731064 41 H 7.578958 5.317154 5.866986 13.988824 4.713754 42 H 6.398836 3.228127 2.151990 12.861050 4.013758 43 H 3.358569 7.331854 8.682594 7.747651 5.836287 44 H 7.091818 2.103190 2.149762 11.860777 4.960892 45 H 4.107126 8.280678 9.906240 5.634146 7.129257 46 H 2.447847 5.758717 7.916590 5.654756 4.826969 47 H 5.844698 9.673974 11.445870 3.492344 8.914536 48 H 4.843764 7.645788 9.794790 3.495262 7.227353 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630758 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745079 4.807137 2.442487 4.685708 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583065 6.195847 4.756197 2.439111 23 C 5.072913 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564974 7.047592 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146236 26 C 6.171148 6.702803 8.342759 6.607138 4.731100 27 C 5.219853 5.814700 7.061213 5.377037 4.120820 28 C 7.362435 7.829593 9.446212 7.682270 5.978373 29 C 6.582194 7.081345 8.330988 6.648962 5.506442 30 C 7.544770 8.000478 9.446832 7.705916 6.308196 31 C 8.919257 9.322048 10.745920 9.012106 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641745 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628819 5.714712 3.427687 5.392108 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948971 5.461812 7.197636 5.796461 3.499177 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358553 6.879994 8.610885 6.914304 4.862312 46 H 4.565777 5.215173 6.215210 4.616339 3.711692 47 H 8.302437 8.732197 10.430362 8.657466 6.875670 48 H 7.044974 7.512895 8.580069 6.978071 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768870 4.309854 6.818475 4.531538 4.997270 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918212 7.803905 1.470273 9.269668 9.172500 25 C 4.903513 4.348006 7.244141 5.577246 5.081565 26 C 9.130883 9.162285 2.511288 10.496559 10.527545 27 C 8.118175 7.584778 2.481637 9.420183 8.956436 28 C 10.326415 10.156631 3.780551 11.684695 11.534949 29 C 9.439063 8.753250 3.761651 10.724048 10.114588 30 C 10.470783 9.979484 4.273668 11.794271 11.353720 31 C 11.816164 11.197156 5.702636 13.125251 12.561721 32 H 2.738028 3.851170 4.308382 3.967463 4.817868 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845790 4.092856 5.579795 4.996953 36 H 3.363650 3.002812 5.346057 4.145050 3.845476 37 H 4.539226 4.631409 4.297476 5.500435 5.576096 38 H 4.025093 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698918 4.800972 7.092642 4.389422 5.367629 43 H 7.578424 8.339429 2.219835 8.919569 9.591039 44 H 5.790818 4.899518 7.948316 6.361014 5.539910 45 H 9.254449 9.554136 2.745156 10.622538 10.893526 46 H 7.355396 6.624953 2.668191 8.612480 7.985056 47 H 11.257845 11.186772 4.656491 12.624902 12.563846 48 H 9.778537 8.835359 4.629256 11.008869 10.163571 21 22 23 24 25 21 C 0.000000 22 C 6.875250 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805588 2.539338 9.806884 0.000000 25 C 2.089705 7.664059 5.631430 7.930225 0.000000 26 C 8.856920 3.029356 11.108793 1.403345 9.055486 27 C 7.956384 3.776027 9.766136 1.402929 7.724451 28 C 9.889644 4.412638 12.213307 2.425529 9.874099 29 C 9.088977 4.958486 11.000630 2.426025 8.664311 30 C 9.999927 5.220285 12.170213 2.803607 9.700656 31 C 11.223471 6.625638 13.440794 4.232593 10.773600 32 H 4.948959 4.213326 4.838796 5.688319 6.037979 33 H 3.201965 3.824655 6.133011 4.641710 3.870379 34 H 2.648003 4.605610 5.111625 6.043716 4.137127 35 H 6.404071 4.865815 5.735766 4.895353 6.522057 36 H 6.152004 5.780721 4.323226 6.395748 6.579452 37 H 7.008177 4.632917 5.936799 5.357815 7.591616 38 H 3.679108 5.669681 5.131057 5.619074 3.143055 39 H 4.692621 7.283770 3.373841 7.427692 4.288524 40 H 5.042612 8.511471 2.162420 9.983783 6.325011 41 H 5.782199 9.438060 2.144950 9.846248 5.548934 42 H 1.081164 6.942570 5.166384 8.195483 3.149278 43 H 7.612270 1.080614 9.823251 2.949015 8.470722 44 H 3.135245 8.483094 6.222860 8.493040 1.081409 45 H 9.018925 2.733372 11.352805 2.164892 9.444927 46 H 7.344935 4.039225 8.860531 2.146571 7.005477 47 H 10.747019 5.073336 13.203917 3.408825 10.792109 48 H 9.408087 5.900110 11.153532 3.409494 8.755129 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809175 6.140475 8.076869 7.519650 8.393289 33 H 5.726224 4.944994 6.825820 6.182841 7.027885 34 H 7.074128 6.498741 8.292039 7.805532 8.620813 35 H 6.231081 4.686022 7.171648 5.872444 7.023140 36 H 7.688590 6.364392 8.747746 7.604520 8.716481 37 H 6.514650 5.552953 7.612911 6.804303 7.744583 38 H 6.945548 5.268742 7.798557 6.343925 7.541455 39 H 8.815693 7.029214 9.702192 8.105261 9.391206 40 H 11.151702 10.242951 12.388795 11.574233 12.588352 41 H 11.226541 9.499993 12.161288 10.580460 11.872499 42 H 9.178027 8.508168 10.291333 9.696801 10.532864 43 H 2.922753 4.322020 4.258670 5.322869 5.301755 44 H 9.617068 8.136576 10.323317 8.953983 10.023342 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344766 3.257870 0.000000 34 H 9.981564 2.609182 1.779648 0.000000 35 H 8.265168 3.059497 4.253878 4.743353 0.000000 36 H 9.995846 2.499026 4.713879 4.530877 1.776340 37 H 9.054170 2.476453 4.852336 4.878295 1.774386 38 H 8.707999 4.034412 2.593437 3.459705 3.483187 39 H 10.540159 4.309259 4.529280 4.583338 3.537610 40 H 13.946080 4.494158 6.149471 4.651480 6.451207 41 H 13.017693 5.796712 6.603377 6.120600 5.557133 42 H 11.802718 4.912387 3.586337 2.548796 6.839654 43 H 6.636518 5.146415 4.666354 5.387868 5.922138 44 H 10.998642 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841817 5.922754 7.089314 6.698113 46 H 4.598653 5.572182 4.465068 5.996987 3.825639 47 H 2.674798 8.955080 7.710635 9.129119 8.192138 48 H 2.675887 8.048527 6.678310 8.332586 6.087668 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153657 4.698821 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513223 6.281184 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681565 43 H 6.816083 5.593357 6.664919 8.344932 9.350638 44 H 7.263222 8.337615 3.667693 4.675050 7.143748 45 H 8.000802 6.729418 7.468107 9.319563 11.188596 46 H 5.531543 4.937887 4.364695 6.012995 9.487875 47 H 9.734420 8.528107 8.826522 10.759004 13.290950 48 H 7.849119 7.215627 6.434440 8.081273 11.917087 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606899 0.000000 44 H 5.818814 4.166165 9.291846 0.000000 45 H 11.664052 9.217125 2.261059 10.089294 0.000000 46 H 8.481974 7.961176 4.792166 7.392781 4.297024 47 H 13.211958 11.101120 4.708320 11.248278 2.453835 48 H 10.525181 10.105606 6.344590 8.925352 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800954457 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1329 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.87D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000452 -0.000002410 -0.000001586 2 9 0.000000338 -0.000001754 -0.000000310 3 9 -0.000000142 0.000001102 0.000000247 4 8 -0.000000198 0.000001070 0.000000457 5 7 0.000000053 -0.000000881 0.000002471 6 7 0.000000158 -0.000000195 -0.000001064 7 7 -0.000000051 0.000000384 0.000002683 8 7 0.000000188 -0.000000931 0.000004097 9 7 -0.000000366 0.000001778 -0.000000441 10 6 0.000000047 0.000000050 0.000000113 11 6 0.000000090 -0.000000296 -0.000001228 12 6 0.000000182 -0.000001073 0.000001041 13 6 -0.000000001 0.000000354 0.000000193 14 6 -0.000000068 0.000000816 -0.000002124 15 6 0.000000230 -0.000000796 -0.000001318 16 6 0.000000006 -0.000000607 -0.000000019 17 6 -0.000000360 0.000001519 0.000000318 18 6 0.000000176 -0.000000889 -0.000001345 19 6 0.000000052 -0.000000340 -0.000000107 20 6 -0.000000373 0.000001774 0.000000488 21 6 -0.000000040 -0.000001114 0.000003056 22 6 0.000000472 -0.000002131 -0.000001608 23 6 -0.000000167 0.000000843 0.000000197 24 6 0.000000109 -0.000000366 -0.000001097 25 6 -0.000000368 0.000000318 0.000004180 26 6 0.000000059 -0.000001018 -0.000001390 27 6 -0.000000169 0.000000802 -0.000000575 28 6 0.000000086 -0.000000568 -0.000000832 29 6 -0.000000543 0.000001405 -0.000000713 30 6 -0.000000270 0.000000711 -0.000000714 31 6 0.000000255 0.000001472 -0.000000823 32 1 0.000000220 -0.000001024 -0.000001511 33 1 0.000000195 -0.000001096 0.000001092 34 1 0.000000292 -0.000001882 0.000000798 35 1 -0.000000216 0.000001556 -0.000001852 36 1 -0.000000160 0.000001190 -0.000002113 37 1 0.000000001 0.000000538 -0.000003082 38 1 -0.000000290 0.000001220 0.000001422 39 1 -0.000000399 0.000002245 0.000000601 40 1 0.000000217 -0.000001082 -0.000000260 41 1 -0.000000503 0.000002714 0.000000669 42 1 0.000000342 -0.000002267 0.000002793 43 1 0.000000576 -0.000002900 -0.000001685 44 1 -0.000000300 0.000000896 0.000004730 45 1 0.000000439 -0.000001943 -0.000001653 46 1 -0.000000184 0.000001373 -0.000000550 47 1 0.000000297 -0.000000956 -0.000001351 48 1 -0.000000363 0.000002389 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004730 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000478 RMS 0.000000065 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= 5.91D-12 DEPred=-1.27D-12 R=-4.65D+00 Trust test=-4.65D+00 RLast= 1.39D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00070 0.00223 0.00282 0.00347 0.00518 Eigenvalues --- 0.00617 0.00978 0.01320 0.01446 0.01499 Eigenvalues --- 0.01796 0.01906 0.01958 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02162 0.02163 0.02173 Eigenvalues --- 0.02176 0.02191 0.02202 0.02214 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02284 0.02466 Eigenvalues --- 0.02506 0.02624 0.02760 0.02907 0.03903 Eigenvalues --- 0.04830 0.04937 0.05448 0.05601 0.05686 Eigenvalues --- 0.05762 0.05831 0.06189 0.06662 0.06991 Eigenvalues --- 0.07377 0.08209 0.08485 0.09316 0.12451 Eigenvalues --- 0.14629 0.15039 0.15560 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16013 Eigenvalues --- 0.16054 0.16088 0.16167 0.16808 0.17355 Eigenvalues --- 0.17875 0.18911 0.19698 0.21939 0.22168 Eigenvalues --- 0.22706 0.22793 0.23327 0.23911 0.24070 Eigenvalues --- 0.24315 0.24621 0.24773 0.24882 0.25011 Eigenvalues --- 0.25050 0.25735 0.25833 0.26224 0.26893 Eigenvalues --- 0.27573 0.28224 0.29140 0.29624 0.30840 Eigenvalues --- 0.32322 0.32788 0.33779 0.34437 0.34475 Eigenvalues --- 0.34499 0.34544 0.34808 0.34959 0.35313 Eigenvalues --- 0.35399 0.35418 0.35466 0.35487 0.35531 Eigenvalues --- 0.35553 0.35630 0.35660 0.35968 0.36040 Eigenvalues --- 0.36421 0.41300 0.41743 0.42378 0.42521 Eigenvalues --- 0.42884 0.44451 0.44964 0.45590 0.46299 Eigenvalues --- 0.46653 0.46816 0.47401 0.47462 0.47588 Eigenvalues --- 0.48007 0.48689 0.49224 0.49864 0.52042 Eigenvalues --- 0.53146 0.54208 0.55776 0.56698 0.61231 Eigenvalues --- 0.63356 0.66394 1.26280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 41 40 39 38 37 36 35 34 33 32 RFO step: Lambda=-5.91469011D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.17273 0.82727 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000334 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 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0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 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0.00000 0.00216 D80 -3.13936 0.00000 -0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 0.00000 -0.00072 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13891 -0.00000 -0.00000 -0.00000 -0.00000 3.13891 D88 0.00166 -0.00000 -0.00000 0.00000 -0.00000 0.00166 D89 -3.05091 -0.00000 -0.00001 0.00000 -0.00001 -3.05092 D90 0.09128 -0.00000 -0.00001 0.00000 -0.00000 0.09128 D91 0.09493 -0.00000 -0.00001 0.00000 -0.00001 0.09493 D92 -3.04606 -0.00000 -0.00001 0.00000 -0.00001 -3.04606 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 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 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.854075D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720582 2.572131 2 9 0 -3.568668 -1.110778 1.745522 3 9 0 -7.012477 -1.111387 -1.421977 4 8 0 -0.870878 0.268616 -1.268141 5 7 0 -2.116375 2.042202 0.709441 6 7 0 1.546302 -1.023604 0.239135 7 7 0 -1.807975 2.736008 -0.408265 8 7 0 -3.470222 3.763715 0.716430 9 7 0 8.641671 0.969544 -1.663917 10 6 0 -1.557700 -0.217217 -0.142855 11 6 0 -0.888939 -1.569577 0.262747 12 6 0 -1.426306 0.804082 1.011939 13 6 0 -3.036610 -0.461812 -0.473750 14 6 0 -0.805620 -2.526572 -0.929573 15 6 0 0.475065 -1.390090 0.874467 16 6 0 -3.968622 -0.892776 0.471574 17 6 0 -3.517897 -0.264005 -1.770260 18 6 0 2.648260 -0.974213 1.063733 19 6 0 -5.305126 -1.117971 0.185337 20 6 0 -4.850771 -0.476849 -2.109090 21 6 0 -3.108919 2.666780 1.363123 22 6 0 2.400801 -1.320534 2.369783 23 6 0 -5.723944 -0.900686 -1.119195 24 6 0 3.942809 -0.566295 0.498535 25 6 0 -2.650074 3.756347 -0.360005 26 6 0 5.123712 -0.597765 1.256068 27 6 0 4.007687 -0.131698 -0.833804 28 6 0 6.332114 -0.203718 0.705789 29 6 0 5.211365 0.264057 -1.395371 30 6 0 6.383510 0.231335 -0.627067 31 6 0 7.628227 0.638185 -1.199043 32 1 0 -1.532966 -2.012612 1.028657 33 1 0 -0.366510 1.026410 1.160725 34 1 0 -1.844480 0.412614 1.939189 35 1 0 -0.148431 -2.116446 -1.697660 36 1 0 -1.795880 -2.689948 -1.362415 37 1 0 -0.407198 -3.492170 -0.607307 38 1 0 -1.058943 1.225535 -1.330621 39 1 0 -2.811905 0.059084 -2.526916 40 1 0 -5.991246 -1.450686 0.954958 41 1 0 -5.211342 -0.319966 -3.119399 42 1 0 -3.524129 2.297224 2.290455 43 1 0 3.083843 -1.358018 3.206309 44 1 0 -2.663327 4.517480 -1.128085 45 1 0 5.106128 -0.939114 2.285838 46 1 0 3.095964 -0.108383 -1.420042 47 1 0 7.239306 -0.232957 1.299836 48 1 0 5.250615 0.600028 -2.426185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436906 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617832 4.273519 6.296612 0.000000 5 N 5.082426 3.622693 6.201604 2.933888 0.000000 6 N 2.562503 5.332890 8.718928 3.128014 4.799537 7 N 5.939310 4.747274 6.551099 2.775889 1.351201 8 N 7.163237 4.982912 6.394293 4.786526 2.190105 9 N 9.353916 12.846961 15.793707 9.546545 11.068829 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096784 6.367571 2.392258 3.840714 12 C 3.678914 2.965561 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098175 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303885 16 C 5.228886 1.352935 3.591432 3.737842 3.478720 17 C 6.258853 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255692 9.976343 4.400749 5.650312 19 C 6.534261 2.334420 2.344899 4.868036 4.519901 20 C 7.402940 4.111410 2.355364 4.135512 4.665475 21 C 5.965242 3.824597 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144295 5.871082 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633723 11.135699 5.195171 6.600186 25 C 7.080890 5.382004 6.622173 4.019268 2.089699 26 C 4.705556 8.721250 12.438763 6.561810 7.725741 27 C 4.975188 8.063044 11.079249 4.914193 6.679190 28 C 6.080283 9.996463 13.543610 7.483487 8.741918 29 C 6.293188 9.425729 12.301011 6.083575 7.828653 30 C 6.768106 10.318735 13.486559 7.282754 8.792812 31 C 8.193123 11.708962 14.746556 8.507417 10.028501 32 H 2.769298 2.339077 6.069832 3.304185 4.108988 33 H 3.283213 3.894018 7.443749 2.593844 2.073045 34 H 3.416213 2.308908 6.350450 3.354937 2.059554 35 H 4.380738 4.956298 6.942714 2.528821 5.192426 36 H 4.784360 3.910988 5.450531 3.101229 5.175766 37 H 3.818524 4.604533 7.068347 3.846454 5.940066 38 H 5.212966 4.606488 6.396414 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858825 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460648 42 H 5.871165 3.451581 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189221 6.696127 44 H 8.014991 6.383929 7.119384 4.613603 3.130920 45 H 4.437183 8.693301 12.674311 7.057901 7.971061 46 H 4.904182 7.446000 10.158081 3.987611 6.027288 47 H 6.780323 10.852719 14.535929 8.521805 9.646433 48 H 7.116507 9.905036 12.422592 6.238876 8.135389 6 7 8 9 10 6 N 0.000000 7 N 5.079860 0.000000 8 N 6.950665 2.254814 0.000000 9 N 7.611735 10.672027 12.655884 0.000000 10 C 3.229706 2.975671 4.499326 10.380231 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574081 2.427960 3.608926 10.418817 1.547212 13 C 4.671927 3.426351 4.411307 11.825715 1.535088 14 C 3.025943 5.382492 7.026887 10.100168 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313999 4.689485 12.924707 2.578071 17 C 5.500979 3.711999 4.733754 12.222440 2.548138 18 C 1.377212 5.982520 7.746251 6.865803 4.440607 19 C 6.852289 5.237898 5.242117 14.222890 3.868109 20 C 6.836347 4.740660 5.279381 13.577047 3.844191 21 C 6.045937 2.198878 1.323639 12.252344 3.604398 22 C 2.314735 6.472007 7.940534 7.775838 4.816678 23 C 7.397070 5.391269 5.495946 14.497081 4.333354 24 C 2.453501 6.693206 8.587753 5.395767 5.548769 25 C 6.388776 1.323839 1.353296 11.703416 4.126699 26 C 3.743441 7.869710 9.652431 4.833096 6.836890 27 C 2.829330 6.498211 8.573015 4.834835 5.608766 28 C 4.877907 8.726061 10.574801 3.510856 7.935335 29 C 4.214543 7.507067 9.595690 3.512382 6.900772 30 C 5.071859 8.568646 10.553612 2.592162 7.968593 31 C 6.466816 9.698871 11.688180 1.163175 9.285930 32 H 3.329170 4.968880 6.100525 10.939216 2.143943 33 H 2.951396 2.731716 4.162122 9.440825 2.159829 34 H 4.055898 3.303034 3.920211 11.101888 2.194045 35 H 2.795997 5.287999 7.172058 9.316135 2.830287 36 H 4.063478 5.509224 6.983895 11.064595 2.767392 37 H 3.259823 6.386861 7.986380 10.144228 3.502097 38 H 3.782864 1.921800 4.055495 9.709714 1.934187 39 H 5.274204 3.558438 4.967592 11.522071 2.707974 40 H 7.583497 6.073429 5.796761 15.061151 4.731064 41 H 7.578958 5.317154 5.866987 13.988825 4.713754 42 H 6.398834 3.228127 2.151990 12.861045 4.013758 43 H 3.358569 7.331854 8.682593 7.747651 5.836287 44 H 7.091817 2.103190 2.149761 11.860773 4.960892 45 H 4.107127 8.280672 9.906231 5.634147 7.129255 46 H 2.447846 5.758722 7.916594 5.654756 4.826970 47 H 5.844699 9.673968 11.445861 3.492344 8.914534 48 H 4.843763 7.645790 9.794791 3.495262 7.227353 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446021 5.911358 4.279296 2.220709 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745079 4.807137 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583064 6.195847 4.756197 2.439111 23 C 5.072913 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564972 7.047592 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146237 26 C 6.171148 6.702798 8.342758 6.607140 4.731100 27 C 5.219853 5.814699 7.061214 5.377036 4.120820 28 C 7.362435 7.829589 9.446211 7.682272 5.978373 29 C 6.582194 7.081344 8.330988 6.648962 5.506442 30 C 7.544770 8.000475 9.446831 7.705917 6.308196 31 C 8.919257 9.322045 10.745920 9.012107 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124686 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759329 3.872777 2.130098 3.641745 4.947089 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628819 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620930 43 H 4.948971 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358553 6.879988 8.610884 6.914308 4.862313 46 H 4.565777 5.215175 6.215211 4.616336 3.711692 47 H 8.302437 8.732191 10.430361 8.657469 6.875670 48 H 7.044974 7.512896 8.580070 6.978070 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823298 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768870 4.309855 6.818473 4.531538 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918211 7.803906 1.470273 9.269668 9.172500 25 C 4.903512 4.348007 7.244140 5.577246 5.081565 26 C 9.130882 9.162284 2.511288 10.496558 10.527545 27 C 8.118175 7.584779 2.481637 9.420184 8.956437 28 C 10.326414 10.156631 3.780551 11.684694 11.534949 29 C 9.439063 8.753251 3.761651 10.724048 10.114589 30 C 10.470782 9.979484 4.273668 11.794271 11.353721 31 C 11.816163 11.197156 5.702636 13.125250 12.561722 32 H 2.738028 3.851170 4.308382 3.967463 4.817868 33 H 4.139253 4.493003 3.619495 5.471716 5.749788 34 H 2.893081 4.125305 4.782722 4.170702 5.120301 35 H 4.560351 3.845791 4.092856 5.579796 4.996954 36 H 3.363652 3.002812 5.346058 4.145052 3.845476 37 H 4.539226 4.631409 4.297477 5.500436 5.576096 38 H 4.025093 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800972 7.092639 4.389422 5.367630 43 H 7.578423 8.339429 2.219835 8.919568 9.591039 44 H 5.790818 4.899518 7.948315 6.361013 5.539910 45 H 9.254447 9.554135 2.745156 10.622537 10.893526 46 H 7.355397 6.624955 2.668191 8.612481 7.985058 47 H 11.257843 11.186772 4.656491 12.624901 12.563845 48 H 9.778538 8.835360 4.629256 11.008870 10.163572 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805585 2.539338 9.806884 0.000000 25 C 2.089705 7.664059 5.631430 7.930222 0.000000 26 C 8.856914 3.029356 11.108792 1.403345 9.055480 27 C 7.956384 3.776027 9.766137 1.402929 7.724452 28 C 9.889638 4.412638 12.213306 2.425529 9.874093 29 C 9.088976 4.958486 11.000631 2.426025 8.664311 30 C 9.999923 5.220285 12.170214 2.803607 9.700653 31 C 11.223466 6.625638 13.440795 4.232593 10.773596 32 H 4.948960 4.213326 4.838795 5.688319 6.037980 33 H 3.201965 3.824654 6.133011 4.641707 3.870379 34 H 2.648003 4.605608 5.111625 6.043713 4.137127 35 H 6.404071 4.865815 5.735768 4.895354 6.522057 36 H 6.152005 5.780721 4.323227 6.395748 6.579452 37 H 7.008177 4.632918 5.936800 5.357816 7.591616 38 H 3.679109 5.669681 5.131057 5.619074 3.143055 39 H 4.692622 7.283771 3.373841 7.427693 4.288525 40 H 5.042611 8.511470 2.162420 9.983783 6.325010 41 H 5.782200 9.438060 2.144950 9.846248 5.548934 42 H 1.081164 6.942568 5.166385 8.195479 3.149278 43 H 7.612269 1.080614 9.823250 2.949015 8.470722 44 H 3.135245 8.483093 6.222860 8.493038 1.081409 45 H 9.018917 2.733372 11.352804 2.164892 9.444919 46 H 7.344938 4.039225 8.860532 2.146571 7.005481 47 H 10.747010 5.073336 13.203917 3.408825 10.792101 48 H 9.408088 5.900111 11.153533 3.409494 8.755131 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809175 6.140475 8.076869 7.519650 8.393290 33 H 5.726218 4.944994 6.825814 6.182839 7.027882 34 H 7.074123 6.498740 8.292034 7.805531 8.620809 35 H 6.231083 4.686021 7.171650 5.872443 7.023141 36 H 7.688592 6.364391 8.747748 7.604520 8.716482 37 H 6.514654 5.552953 7.612914 6.804303 7.744585 38 H 6.945546 5.268743 7.798554 6.343926 7.541455 39 H 8.815693 7.029215 9.702192 8.105262 9.391207 40 H 11.151700 10.242952 12.388793 11.574233 12.588351 41 H 11.226541 9.499994 12.161289 10.580462 11.872500 42 H 9.178020 8.508167 10.291326 9.696800 10.532860 43 H 2.922753 4.322020 4.258670 5.322869 5.301755 44 H 9.617062 8.136577 10.323311 8.953983 10.023339 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344762 3.257870 0.000000 34 H 9.981561 2.609182 1.779648 0.000000 35 H 8.265169 3.059497 4.253877 4.743353 0.000000 36 H 9.995847 2.499027 4.713879 4.530877 1.776340 37 H 9.054173 2.476453 4.852335 4.878295 1.774386 38 H 8.707998 4.034412 2.593437 3.459705 3.483186 39 H 10.540160 4.309259 4.529280 4.583338 3.537611 40 H 13.946080 4.494158 6.149471 4.651480 6.451209 41 H 13.017694 5.796712 6.603377 6.120600 5.557135 42 H 11.802713 4.912387 3.586337 2.548796 6.839655 43 H 6.636518 5.146415 4.666353 5.387866 5.922138 44 H 10.998638 6.969315 4.764618 5.189277 7.117450 45 H 4.581840 6.841818 5.922747 7.089308 6.698116 46 H 4.598653 5.572182 4.465070 5.996988 3.825636 47 H 2.674798 8.955080 7.710629 9.129113 8.192141 48 H 2.675887 8.048527 6.678309 8.332586 6.087666 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153656 4.698821 2.421695 0.000000 40 H 4.950463 6.147350 6.059178 4.950865 0.000000 41 H 4.513223 6.281185 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359440 4.681565 43 H 6.816083 5.593357 6.664920 8.344933 9.350637 44 H 7.263222 8.337615 3.667693 4.675051 7.143747 45 H 8.000806 6.729424 7.468104 9.319563 11.188594 46 H 5.531541 4.937884 4.364699 6.012998 9.487876 47 H 9.734422 8.528112 8.826519 10.759004 13.290948 48 H 7.849117 7.215625 6.434442 8.081274 11.917088 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818814 4.166165 9.291846 0.000000 45 H 11.664052 9.217116 2.261058 10.089287 0.000000 46 H 8.481976 7.961179 4.792166 7.392786 4.297024 47 H 13.211958 11.101111 4.708319 11.248270 2.453835 48 H 10.525183 10.105607 6.344590 8.925355 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801442935 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2346 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3316. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1633 755. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000487 -0.000002382 -0.000001646 2 9 0.000000323 -0.000001748 -0.000000350 3 9 -0.000000207 0.000001083 0.000000226 4 8 -0.000000216 0.000001126 0.000000480 5 7 0.000000052 -0.000000744 0.000002338 6 7 0.000000053 -0.000000198 -0.000001123 7 7 -0.000000145 0.000000307 0.000002917 8 7 0.000000014 -0.000000797 0.000004142 9 7 -0.000000280 0.000001793 -0.000000483 10 6 -0.000000016 0.000000064 0.000000142 11 6 0.000000096 -0.000000292 -0.000001216 12 6 0.000000156 -0.000000997 0.000001063 13 6 -0.000000073 0.000000323 0.000000159 14 6 -0.000000079 0.000000814 -0.000002123 15 6 0.000000180 -0.000000812 -0.000001287 16 6 0.000000112 -0.000000574 -0.000000077 17 6 -0.000000286 0.000001517 0.000000432 18 6 0.000000214 -0.000000926 -0.000001259 19 6 0.000000066 -0.000000355 -0.000000064 20 6 -0.000000338 0.000001789 0.000000451 21 6 0.000000144 -0.000001370 0.000003071 22 6 0.000000428 -0.000002142 -0.000001537 23 6 -0.000000156 0.000000843 0.000000213 24 6 0.000000117 -0.000000356 -0.000001115 25 6 -0.000000186 0.000000239 0.000004023 26 6 0.000000254 -0.000001013 -0.000001362 27 6 -0.000000092 0.000000890 -0.000000717 28 6 0.000000134 -0.000000455 -0.000001247 29 6 -0.000000166 0.000001433 -0.000000506 30 6 -0.000000077 0.000000768 -0.000000797 31 6 -0.000000414 0.000001263 -0.000000515 32 1 0.000000244 -0.000001017 -0.000001526 33 1 0.000000161 -0.000001107 0.000001095 34 1 0.000000312 -0.000001873 0.000000774 35 1 -0.000000219 0.000001550 -0.000001856 36 1 -0.000000144 0.000001189 -0.000002110 37 1 0.000000004 0.000000533 -0.000003088 38 1 -0.000000263 0.000001184 0.000001395 39 1 -0.000000425 0.000002240 0.000000609 40 1 0.000000207 -0.000001089 -0.000000256 41 1 -0.000000513 0.000002714 0.000000659 42 1 0.000000316 -0.000002249 0.000002801 43 1 0.000000584 -0.000002897 -0.000001688 44 1 -0.000000325 0.000000944 0.000004716 45 1 0.000000415 -0.000001977 -0.000001631 46 1 -0.000000234 0.000001386 -0.000000546 47 1 0.000000204 -0.000000996 -0.000001357 48 1 -0.000000424 0.000002373 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000018 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 42 DE= -5.05D-11 DEPred=-3.85D-12 R= 1.31D+01 Trust test= 1.31D+01 RLast= 1.12D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00079 0.00237 0.00285 0.00353 0.00516 Eigenvalues --- 0.00600 0.00973 0.01321 0.01451 0.01492 Eigenvalues --- 0.01794 0.01887 0.01957 0.02049 0.02063 Eigenvalues --- 0.02125 0.02133 0.02154 0.02161 0.02173 Eigenvalues --- 0.02175 0.02191 0.02202 0.02210 0.02231 Eigenvalues --- 0.02240 0.02260 0.02268 0.02285 0.02463 Eigenvalues --- 0.02506 0.02625 0.02734 0.02909 0.03882 Eigenvalues --- 0.04800 0.04927 0.05446 0.05598 0.05687 Eigenvalues --- 0.05742 0.05829 0.06161 0.06669 0.06980 Eigenvalues --- 0.07382 0.08098 0.08476 0.09311 0.12371 Eigenvalues --- 0.14442 0.14860 0.15597 0.15962 0.15999 Eigenvalues --- 0.16001 0.16003 0.16004 0.16007 0.16009 Eigenvalues --- 0.16049 0.16092 0.16160 0.16794 0.17312 Eigenvalues --- 0.17824 0.18912 0.19876 0.21931 0.22107 Eigenvalues --- 0.22677 0.22744 0.23320 0.23756 0.24076 Eigenvalues --- 0.24268 0.24617 0.24793 0.24884 0.25017 Eigenvalues --- 0.25053 0.25735 0.25839 0.26177 0.26894 Eigenvalues --- 0.27576 0.28252 0.29124 0.29612 0.30724 Eigenvalues --- 0.32272 0.32837 0.34082 0.34434 0.34474 Eigenvalues --- 0.34497 0.34539 0.34815 0.34877 0.35238 Eigenvalues --- 0.35396 0.35419 0.35469 0.35494 0.35532 Eigenvalues --- 0.35553 0.35630 0.35696 0.35956 0.36030 Eigenvalues --- 0.36575 0.41185 0.41679 0.42348 0.42427 Eigenvalues --- 0.42879 0.44357 0.44912 0.45610 0.46260 Eigenvalues --- 0.46659 0.46725 0.47381 0.47476 0.47598 Eigenvalues --- 0.48016 0.48721 0.49095 0.49896 0.51904 Eigenvalues --- 0.53139 0.54065 0.55745 0.56655 0.61228 Eigenvalues --- 0.63342 0.66784 1.26150 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 42 41 40 39 38 37 36 35 34 33 RFO step: Lambda=-3.05908852D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.93880683D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002267 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 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D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000152 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-2.441303D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720577 2.572128 2 9 0 -3.568669 -1.110788 1.745517 3 9 0 -7.012475 -1.111387 -1.421987 4 8 0 -0.870878 0.268627 -1.268135 5 7 0 -2.116381 2.042201 0.709453 6 7 0 1.546304 -1.023602 0.239133 7 7 0 -1.807982 2.736013 -0.408249 8 7 0 -3.470233 3.763710 0.716448 9 7 0 8.641678 0.969521 -1.663925 10 6 0 -1.557700 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262743 12 6 0 -1.426310 0.804081 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805617 -2.526564 -0.929580 15 6 0 0.475067 -1.390087 0.874464 16 6 0 -3.968622 -0.892779 0.471569 17 6 0 -3.517895 -0.263996 -1.770260 18 6 0 2.648261 -0.974209 1.063732 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850768 -0.476840 -2.109093 21 6 0 -3.108928 2.666772 1.363137 22 6 0 2.400801 -1.320529 2.369781 23 6 0 -5.723942 -0.900685 -1.119202 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650084 3.756349 -0.359986 26 6 0 5.123707 -0.597728 1.256078 27 6 0 4.007697 -0.131739 -0.833819 28 6 0 6.332110 -0.203686 0.705798 29 6 0 5.211376 0.264010 -1.395388 30 6 0 6.383515 0.231324 -0.627072 31 6 0 7.628233 0.638167 -1.199050 32 1 0 -1.532964 -2.012613 1.028651 33 1 0 -0.366515 1.026411 1.160734 34 1 0 -1.844484 0.412608 1.939193 35 1 0 -0.148430 -2.116434 -1.697666 36 1 0 -1.795878 -2.689940 -1.362423 37 1 0 -0.407193 -3.492162 -0.607319 38 1 0 -1.058946 1.225545 -1.330611 39 1 0 -2.811904 0.059098 -2.526915 40 1 0 -5.991245 -1.450696 0.954948 41 1 0 -5.211339 -0.319953 -3.119402 42 1 0 -3.524138 2.297211 2.290466 43 1 0 3.083843 -1.358016 3.206307 44 1 0 -2.663338 4.517486 -1.128061 45 1 0 5.106117 -0.939040 2.285860 46 1 0 3.095980 -0.108452 -1.420066 47 1 0 7.239297 -0.232896 1.299854 48 1 0 5.250632 0.599948 -2.426212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082420 3.622693 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718928 3.128015 4.799542 7 N 5.939304 4.747273 6.551098 2.775890 1.351201 8 N 7.163231 4.982911 6.394290 4.786526 2.190105 9 N 9.353916 12.846967 15.793708 9.546550 11.068849 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918365 14 C 3.914634 4.098173 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228886 1.352935 3.591432 3.737842 3.478720 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255694 9.976344 4.400748 5.650315 19 C 6.534261 2.334420 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824596 6.104840 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144291 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135700 5.195172 6.600193 25 C 7.080884 5.382004 6.622171 4.019268 2.089699 26 C 4.705557 8.721249 12.438761 6.561804 7.725730 27 C 4.975188 8.063054 11.079253 4.914206 6.679225 28 C 6.080283 9.996463 13.543608 7.483483 8.741912 29 C 6.293189 9.425739 12.301014 6.083587 7.828688 30 C 6.768106 10.318740 13.486560 7.282758 8.792827 31 C 8.193123 11.708968 14.746557 8.507421 10.028519 32 H 2.769298 2.339077 6.069833 3.304185 4.108987 33 H 3.283206 3.894019 7.443749 2.593844 2.073045 34 H 3.416208 2.308908 6.350450 3.354936 2.059554 35 H 4.380741 4.956296 6.942711 2.528822 5.192427 36 H 4.784362 3.910985 5.450529 3.101231 5.175766 37 H 3.818529 4.604531 7.068346 3.846455 5.940066 38 H 5.212961 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935519 2.570878 2.609187 5.840919 5.222563 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871159 3.451580 6.129383 4.880429 2.132232 43 H 2.447697 6.815493 11.109345 6.189218 6.696124 44 H 8.014985 6.383929 7.119381 4.613604 3.130920 45 H 4.437183 8.693296 12.674309 7.057890 7.971031 46 H 4.904183 7.446015 10.158087 3.987635 6.027344 47 H 6.780323 10.852716 14.535926 8.521797 9.646417 48 H 7.116508 9.905050 12.422597 6.238894 8.135440 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672048 12.655910 0.000000 10 C 3.229708 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574087 2.427960 3.608926 10.418831 1.547212 13 C 4.671928 3.426351 4.411305 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100161 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.313998 4.689483 12.924712 2.578071 17 C 5.500979 3.711998 4.733752 12.222442 2.548138 18 C 1.377212 5.982523 7.746255 6.865802 4.440608 19 C 6.852290 5.237898 5.242115 14.222893 3.868109 20 C 6.836347 4.740659 5.279378 13.577048 3.844191 21 C 6.045943 2.198878 1.323639 12.252367 3.604398 22 C 2.314734 6.472004 7.940532 7.775839 4.816676 23 C 7.397070 5.391268 5.495944 14.497083 4.333354 24 C 2.453501 6.693214 8.587762 5.395767 5.548771 25 C 6.388782 1.323839 1.353296 11.703442 4.126699 26 C 3.743442 7.869697 9.652417 4.833095 6.836886 27 C 2.829329 6.498249 8.573057 4.834835 5.608778 28 C 4.877907 8.726055 10.574795 3.510855 7.935332 29 C 4.214541 7.507105 9.595733 3.512382 6.900784 30 C 5.071859 8.568662 10.553632 2.592162 7.968598 31 C 6.466816 9.698890 11.688204 1.163175 9.285935 32 H 3.329170 4.968880 6.100524 10.939215 2.143943 33 H 2.951402 2.731716 4.162123 9.440841 2.159829 34 H 4.055903 3.303034 3.920211 11.101901 2.194045 35 H 2.795996 5.288000 7.172058 9.316128 2.830287 36 H 4.063477 5.509225 6.983894 11.064589 2.767392 37 H 3.259819 6.386862 7.986379 10.144215 3.502097 38 H 3.782867 1.921801 4.055495 9.709724 1.934187 39 H 5.274204 3.558437 4.967590 11.522072 2.707974 40 H 7.583498 6.073428 5.796759 15.061155 4.731064 41 H 7.578958 5.317153 5.866984 13.988825 4.713754 42 H 6.398839 3.228127 2.151990 12.861067 4.013757 43 H 3.358569 7.331851 8.682591 7.747653 5.836285 44 H 7.091823 2.103190 2.149761 11.860800 4.960892 45 H 4.107130 8.280641 9.906195 5.634146 7.129246 46 H 2.447843 5.758784 7.916659 5.654755 4.826991 47 H 5.844700 9.673949 11.445841 3.492344 8.914528 48 H 4.843761 7.645848 9.794856 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630758 4.919999 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807137 2.442487 4.685708 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564978 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171150 6.702790 8.342755 6.607148 4.731101 27 C 5.219851 5.814726 7.061222 5.377021 4.120819 28 C 7.362436 7.829585 9.446210 7.682277 5.978374 29 C 6.582192 7.081370 8.330997 6.648947 5.506441 30 C 7.544770 8.000487 9.446835 7.705912 6.308196 31 C 8.919257 9.322058 10.745923 9.012101 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766333 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408353 2.737249 3.781974 3.749278 39 H 3.759330 3.872777 2.130098 3.641745 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628820 5.714712 3.427687 5.392108 7.030744 42 H 5.099801 2.874880 3.935832 6.405299 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358557 6.879966 8.610877 6.914325 4.862316 46 H 4.565773 5.215218 6.215226 4.616308 3.711690 47 H 8.302439 8.732179 10.430356 8.657479 6.875672 48 H 7.044971 7.512933 8.580082 6.978047 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823298 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768869 4.309853 6.818476 4.531537 4.997268 22 C 6.660010 7.299806 1.373659 8.012125 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172500 25 C 4.903511 4.348005 7.244143 5.577244 5.081563 26 C 9.130880 9.162281 2.511288 10.496556 10.527543 27 C 8.118183 7.584785 2.481637 9.420190 8.956441 28 C 10.326413 10.156629 3.780551 11.684693 11.534947 29 C 9.439071 8.753257 3.761651 10.724055 10.114593 30 C 10.470786 9.979486 4.273669 11.794274 11.353722 31 C 11.816167 11.197158 5.702636 13.125253 12.561723 32 H 2.738029 3.851171 4.308382 3.967464 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120302 35 H 4.560349 3.845789 4.092857 5.579793 4.996952 36 H 3.363649 3.002812 5.346057 4.145048 3.845476 37 H 4.539225 4.631410 4.297476 5.500435 5.576096 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698917 4.800971 7.092643 4.389421 5.367628 43 H 7.578423 8.339427 2.219835 8.919568 9.591038 44 H 5.790817 4.899516 7.948318 6.361011 5.539907 45 H 9.254442 9.554129 2.745158 10.622533 10.893522 46 H 7.355410 6.624966 2.668191 8.612491 7.985066 47 H 11.257840 11.186767 4.656491 12.624898 12.563841 48 H 9.778549 8.835369 4.629256 11.008879 10.163579 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072184 8.852159 0.000000 24 C 7.805594 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631428 7.930231 0.000000 26 C 8.856902 3.029356 11.108790 1.403345 9.055466 27 C 7.956421 3.776029 9.766142 1.402929 7.724493 28 C 9.889632 4.412638 12.213305 2.425529 9.874086 29 C 9.089015 4.958488 11.000635 2.426025 8.664355 30 C 9.999941 5.220286 12.170215 2.803607 9.700672 31 C 11.223487 6.625639 13.440796 4.232593 10.773619 32 H 4.948958 4.213325 4.838797 5.688319 6.037979 33 H 3.201965 3.824652 6.133011 4.641715 3.870379 34 H 2.648002 4.605607 5.111625 6.043719 4.137127 35 H 6.404071 4.865817 5.735765 4.895352 6.522058 36 H 6.152003 5.780722 4.323225 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357812 7.591617 38 H 3.679109 5.669678 5.131056 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427693 4.288523 40 H 5.042610 8.511471 2.162420 9.983785 6.325008 41 H 5.782198 9.438059 2.144950 9.846248 5.548932 42 H 1.081164 6.942567 5.166383 8.195488 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483091 6.222857 8.493047 1.081409 45 H 9.018884 2.733371 11.352801 2.164892 9.444884 46 H 7.344997 4.039227 8.860540 2.146571 7.005548 47 H 10.746992 5.073336 13.203913 3.408825 10.792080 48 H 9.408144 5.900112 11.153540 3.409494 8.755197 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076870 7.519648 8.393289 33 H 5.726208 4.945026 6.825810 6.182870 7.027895 34 H 7.074116 6.498765 8.292031 7.805555 8.620821 35 H 6.231092 4.686004 7.171655 5.872428 7.023136 36 H 7.688599 6.364377 8.747753 7.604506 8.716478 37 H 6.514665 5.552928 7.612921 6.804279 7.744576 38 H 6.945537 5.268766 7.798549 6.343949 7.541463 39 H 8.815689 7.029221 9.702189 8.105268 9.391208 40 H 11.151699 10.242958 12.388793 11.574240 12.588354 41 H 11.226538 9.499997 12.161286 10.580464 11.872500 42 H 9.178009 8.508202 10.291321 9.696837 10.532877 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617047 8.136620 10.323303 8.954030 10.023359 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344777 3.257869 0.000000 34 H 9.981574 2.609181 1.779648 0.000000 35 H 8.265163 3.059497 4.253879 4.743353 0.000000 36 H 9.995841 2.499026 4.713880 4.530876 1.776339 37 H 9.054161 2.476454 4.852336 4.878295 1.774386 38 H 8.708007 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309260 4.529279 4.583338 3.537610 40 H 13.946083 4.494158 6.149471 4.651480 6.451206 41 H 13.017693 5.796714 6.603376 6.120600 5.557133 42 H 11.802734 4.912386 3.586337 2.548795 6.839654 43 H 6.636520 5.146415 4.666351 5.387865 5.922140 44 H 10.998663 6.969315 4.764618 5.189277 7.117451 45 H 4.581839 6.841822 5.922720 7.089287 6.698134 46 H 4.598652 5.572178 4.465122 5.997026 3.825604 47 H 2.674798 8.955082 7.710615 9.129103 8.192152 48 H 2.675887 8.048523 6.678353 8.332619 6.087641 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153659 4.698822 2.421694 0.000000 40 H 4.950459 6.147349 6.059177 4.950865 0.000000 41 H 4.513224 6.281185 4.778149 2.500402 4.299670 42 H 6.418891 7.185356 4.509750 5.359439 4.681563 43 H 6.816083 5.593358 6.664917 8.344931 9.350638 44 H 7.263223 8.337615 3.667693 4.675049 7.143745 45 H 8.000822 6.729451 7.468085 9.319557 11.188591 46 H 5.531516 4.937841 4.364740 6.013009 9.487886 47 H 9.734432 8.528126 8.826507 10.758999 13.290946 48 H 7.849096 7.215589 6.434477 8.081284 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606895 0.000000 44 H 5.818811 4.166165 9.291844 0.000000 45 H 11.664048 9.217085 2.261053 10.089250 0.000000 46 H 8.481982 7.961233 4.792170 7.392855 4.297025 47 H 13.211954 11.101094 4.708318 11.248248 2.453834 48 H 10.525187 10.105660 6.344594 8.925426 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799247868 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2419 908. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 945. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2405 722. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000002347 -0.000001702 2 9 0.000000317 -0.000001734 -0.000000395 3 9 -0.000000266 0.000001076 0.000000222 4 8 -0.000000267 0.000001181 0.000000463 5 7 0.000000028 -0.000000586 0.000002201 6 7 0.000000098 -0.000000193 -0.000001202 7 7 -0.000000245 0.000000205 0.000003119 8 7 -0.000000172 -0.000000613 0.000004223 9 7 -0.000000341 0.000001781 -0.000000452 10 6 -0.000000058 0.000000073 0.000000205 11 6 0.000000073 -0.000000278 -0.000001232 12 6 0.000000085 -0.000000891 0.000001088 13 6 -0.000000132 0.000000311 0.000000087 14 6 -0.000000079 0.000000812 -0.000002133 15 6 0.000000136 -0.000000853 -0.000001195 16 6 0.000000185 -0.000000569 -0.000000104 17 6 -0.000000201 0.000001504 0.000000554 18 6 0.000000185 -0.000000914 -0.000001208 19 6 0.000000104 -0.000000356 0.000000004 20 6 -0.000000327 0.000001793 0.000000427 21 6 0.000000367 -0.000001690 0.000003131 22 6 0.000000459 -0.000002171 -0.000001506 23 6 -0.000000146 0.000000853 0.000000178 24 6 0.000000114 -0.000000361 -0.000001107 25 6 0.000000028 0.000000140 0.000003834 26 6 0.000000236 -0.000001043 -0.000001298 27 6 -0.000000173 0.000000871 -0.000000719 28 6 0.000000135 -0.000000508 -0.000001106 29 6 -0.000000280 0.000001451 -0.000000587 30 6 -0.000000167 0.000000743 -0.000000741 31 6 -0.000000054 0.000001374 -0.000000683 32 1 0.000000242 -0.000001025 -0.000001541 33 1 0.000000126 -0.000001111 0.000001098 34 1 0.000000344 -0.000001867 0.000000744 35 1 -0.000000222 0.000001548 -0.000001850 36 1 -0.000000134 0.000001192 -0.000002105 37 1 0.000000006 0.000000528 -0.000003082 38 1 -0.000000218 0.000001143 0.000001380 39 1 -0.000000444 0.000002223 0.000000614 40 1 0.000000185 -0.000001088 -0.000000260 41 1 -0.000000525 0.000002711 0.000000650 42 1 0.000000285 -0.000002220 0.000002810 43 1 0.000000575 -0.000002899 -0.000001712 44 1 -0.000000349 0.000000992 0.000004692 45 1 0.000000407 -0.000001995 -0.000001663 46 1 -0.000000243 0.000001409 -0.000000533 47 1 0.000000241 -0.000001013 -0.000001356 48 1 -0.000000423 0.000002413 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004692 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000188 RMS 0.000000039 Search for a local minimum. Step number 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= 4.00D-11 DEPred=-2.44D-12 R=-1.64D+01 Trust test=-1.64D+01 RLast= 6.98D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00077 0.00271 0.00273 0.00346 0.00515 Eigenvalues --- 0.00609 0.00973 0.01312 0.01460 0.01491 Eigenvalues --- 0.01796 0.01898 0.01959 0.02050 0.02063 Eigenvalues --- 0.02125 0.02133 0.02158 0.02162 0.02173 Eigenvalues --- 0.02175 0.02192 0.02202 0.02210 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02284 0.02459 Eigenvalues --- 0.02506 0.02630 0.02727 0.02907 0.03890 Eigenvalues --- 0.04808 0.04934 0.05450 0.05597 0.05685 Eigenvalues --- 0.05745 0.05841 0.06184 0.06648 0.07002 Eigenvalues --- 0.07386 0.08162 0.08475 0.09314 0.12408 Eigenvalues --- 0.14580 0.14795 0.15568 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16011 Eigenvalues --- 0.16045 0.16087 0.16159 0.16826 0.17306 Eigenvalues --- 0.17811 0.18912 0.19941 0.21890 0.22043 Eigenvalues --- 0.22655 0.22720 0.23330 0.23791 0.24076 Eigenvalues --- 0.24191 0.24616 0.24765 0.24883 0.25012 Eigenvalues --- 0.25058 0.25733 0.25832 0.26160 0.26849 Eigenvalues --- 0.27588 0.28256 0.29157 0.29641 0.30727 Eigenvalues --- 0.32229 0.32791 0.33704 0.34435 0.34481 Eigenvalues --- 0.34486 0.34544 0.34812 0.34922 0.35269 Eigenvalues --- 0.35396 0.35418 0.35465 0.35484 0.35532 Eigenvalues --- 0.35553 0.35629 0.35701 0.35965 0.36029 Eigenvalues --- 0.36340 0.41341 0.41806 0.42318 0.42381 Eigenvalues --- 0.42887 0.44178 0.44914 0.45604 0.46270 Eigenvalues --- 0.46637 0.46689 0.47382 0.47456 0.47589 Eigenvalues --- 0.47999 0.48770 0.48986 0.49853 0.51961 Eigenvalues --- 0.53143 0.53924 0.55763 0.56661 0.61143 Eigenvalues --- 0.63328 0.66348 1.26254 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 43 42 41 40 39 38 37 36 35 34 RFO step: Lambda=-1.98494535D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.67258794D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005240 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 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0.00000 0.00000 2.10656 A59 2.25350 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10996 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09949 A77 2.09204 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-0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00158 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00089 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000345 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.627595D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720569 2.572141 2 9 0 -3.568670 -1.110768 1.745527 3 9 0 -7.012475 -1.111398 -1.421978 4 8 0 -0.870877 0.268611 -1.268140 5 7 0 -2.116375 2.042206 0.709432 6 7 0 1.546301 -1.023603 0.239140 7 7 0 -1.807972 2.736007 -0.408277 8 7 0 -3.470226 3.763717 0.716407 9 7 0 8.641668 0.969550 -1.663917 10 6 0 -1.557700 -0.217217 -0.142852 11 6 0 -0.888939 -1.569575 0.262756 12 6 0 -1.426306 0.804088 1.011936 13 6 0 -3.036610 -0.461814 -0.473747 14 6 0 -0.805620 -2.526576 -0.929559 15 6 0 0.475065 -1.390085 0.874475 16 6 0 -3.968623 -0.892773 0.471577 17 6 0 -3.517894 -0.264015 -1.770259 18 6 0 2.648261 -0.974211 1.063737 19 6 0 -5.305125 -1.117971 0.185339 20 6 0 -4.850767 -0.476862 -2.109091 21 6 0 -3.108923 2.666784 1.363107 22 6 0 2.400803 -1.320526 2.369788 23 6 0 -5.723942 -0.900695 -1.119195 24 6 0 3.942809 -0.566295 0.498536 25 6 0 -2.650073 3.756344 -0.360025 26 6 0 5.123722 -0.597822 1.256050 27 6 0 4.007676 -0.131643 -0.833785 28 6 0 6.332124 -0.203773 0.705771 29 6 0 5.211353 0.264115 -1.395353 30 6 0 6.383508 0.231337 -0.627066 31 6 0 7.628224 0.638189 -1.199044 32 1 0 -1.532967 -2.012607 1.028667 33 1 0 -0.366511 1.026417 1.160721 34 1 0 -1.844481 0.412625 1.939188 35 1 0 -0.148432 -2.116453 -1.697649 36 1 0 -1.795880 -2.689956 -1.362400 37 1 0 -0.407196 -3.492171 -0.607289 38 1 0 -1.058942 1.225529 -1.330624 39 1 0 -2.811902 0.059070 -2.526917 40 1 0 -5.991247 -1.450682 0.954960 41 1 0 -5.211337 -0.319985 -3.119402 42 1 0 -3.524135 2.297232 2.290439 43 1 0 3.083845 -1.358002 3.206314 44 1 0 -2.663325 4.517474 -1.128108 45 1 0 5.106147 -0.939220 2.285804 46 1 0 3.095945 -0.108286 -1.420009 47 1 0 7.239324 -0.233057 1.299802 48 1 0 5.250594 0.600130 -2.426152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436910 0.000000 3 F 8.748962 4.678983 0.000000 4 O 4.617832 4.273519 6.296611 0.000000 5 N 5.082427 3.622693 6.201606 2.933887 0.000000 6 N 2.562503 5.332892 8.718926 3.128012 4.799537 7 N 5.939310 4.747274 6.551104 2.775889 1.351201 8 N 7.163240 4.982909 6.394291 4.786523 2.190105 9 N 9.353915 12.846961 15.793703 9.546542 11.068824 10 C 3.866019 2.899726 5.673649 1.405001 2.478608 11 C 2.834543 3.096784 6.367570 2.392257 3.840714 12 C 3.678915 2.965561 6.387355 2.407070 1.449358 13 C 5.018254 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098176 6.385159 2.816374 5.027737 15 C 1.750890 4.145907 7.836748 3.025497 4.303885 16 C 5.228889 1.352935 3.591432 3.737841 3.478721 17 C 6.258854 3.616673 3.612679 2.746364 3.664940 18 C 2.538597 6.255695 9.976342 4.400748 5.650315 19 C 6.534263 2.334420 2.344899 4.868035 4.519903 20 C 7.402941 4.111410 2.355364 4.135511 4.665477 21 C 5.965245 3.824594 6.104841 4.205181 1.342587 22 C 1.712817 6.005690 10.150420 5.144294 5.871085 23 C 7.495349 3.591094 1.340295 4.994166 5.001908 24 C 3.980067 7.633725 11.135697 5.195170 6.600187 25 C 7.080891 5.382003 6.622176 4.019266 2.089699 26 C 4.705556 8.721261 12.438765 6.561819 7.725772 27 C 4.975187 8.063036 11.079242 4.914178 6.679156 28 C 6.080283 9.996472 13.543611 7.483494 8.741943 29 C 6.293187 9.425722 12.301004 6.083561 7.828621 30 C 6.768105 10.318736 13.486556 7.282752 8.792809 31 C 8.193121 11.708962 14.746553 8.507414 10.028497 32 H 2.769300 2.339078 6.069831 3.304185 4.108988 33 H 3.283214 3.894019 7.443751 2.593843 2.073045 34 H 3.416215 2.308909 6.350453 3.354937 2.059554 35 H 4.380739 4.956298 6.942709 2.528820 5.192425 36 H 4.784360 3.910988 5.450528 3.101231 5.175767 37 H 3.818523 4.604535 7.068346 3.846454 5.940066 38 H 5.212966 4.606488 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498410 2.322930 3.858827 40 H 6.935522 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195307 2.598399 4.755335 5.460651 42 H 5.871169 3.451576 6.129381 4.880427 2.132231 43 H 2.447698 6.815496 11.109347 6.189219 6.696128 44 H 8.014992 6.383929 7.119387 4.613602 3.130920 45 H 4.437182 8.693318 12.674316 7.057916 7.971115 46 H 4.904181 7.445984 10.158070 3.987579 6.027222 47 H 6.780323 10.852732 14.535933 8.521817 9.646474 48 H 7.116506 9.905024 12.422582 6.238854 8.135336 6 7 8 9 10 6 N 0.000000 7 N 5.079859 0.000000 8 N 6.950666 2.254814 0.000000 9 N 7.611735 10.672019 12.655879 0.000000 10 C 3.229706 2.975672 4.499324 10.380229 0.000000 11 C 2.495804 4.453420 5.942461 10.049462 1.562252 12 C 3.574082 2.427959 3.608926 10.418814 1.547212 13 C 4.671926 3.426353 4.411303 11.825712 1.535087 14 C 3.025941 5.382493 7.026885 10.100169 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557871 16 C 5.521370 4.314000 4.689482 12.924706 2.578071 17 C 5.500976 3.712003 4.733752 12.222436 2.548138 18 C 1.377212 5.982521 7.746255 6.865802 4.440608 19 C 6.852288 5.237901 5.242115 14.222888 3.868109 20 C 6.836344 4.740664 5.279379 13.577043 3.844191 21 C 6.045939 2.198878 1.323639 12.252341 3.604396 22 C 2.314735 6.472008 7.940539 7.775836 4.816679 23 C 7.397068 5.391273 5.495944 14.497078 4.333354 24 C 2.453501 6.693206 8.587756 5.395767 5.548769 25 C 6.388776 1.323839 1.353296 11.703409 4.126698 26 C 3.743439 7.869739 9.652470 4.833095 6.836899 27 C 2.829333 6.498172 8.572977 4.834835 5.608754 28 C 4.877905 8.726086 10.574835 3.510855 7.935342 29 C 4.214545 7.507029 9.595652 3.512382 6.900761 30 C 5.071860 8.568640 10.553611 2.592162 7.968591 31 C 6.466816 9.698864 11.688176 1.163175 9.285928 32 H 3.329170 4.968880 6.100524 10.939217 2.143943 33 H 2.951397 2.731715 4.162124 9.440821 2.159829 34 H 4.055899 3.303034 3.920211 11.101885 2.194046 35 H 2.795996 5.287998 7.172055 9.316137 2.830287 36 H 4.063476 5.509227 6.983893 11.064597 2.767393 37 H 3.259819 6.386861 7.986378 10.144228 3.502097 38 H 3.782863 1.921800 4.055493 9.709709 1.934187 39 H 5.274201 3.558441 4.967590 11.522066 2.707974 40 H 7.583497 6.073432 5.796759 15.061150 4.731064 41 H 7.578955 5.317159 5.866985 13.988820 4.713753 42 H 6.398836 3.228127 2.151990 12.861043 4.013755 43 H 3.358569 7.331852 8.682597 7.747648 5.836287 44 H 7.091816 2.103190 2.149762 11.860764 4.960891 45 H 4.107122 8.280725 9.906300 5.634147 7.129271 46 H 2.447852 5.758646 7.916519 5.654756 4.826946 47 H 5.844697 9.674009 11.445917 3.492344 8.914546 48 H 4.843767 7.645728 9.794726 3.495262 7.227336 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526274 2.530384 0.000000 14 C 1.531145 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874435 2.487228 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570580 3.640906 1.397033 3.630756 4.919998 18 C 3.675297 4.446024 5.911358 4.279294 2.220709 19 C 4.439892 4.407132 2.451755 4.844865 5.827483 20 C 4.745078 4.807138 2.442487 4.685706 6.172530 21 C 4.907733 2.534592 3.628690 6.126378 5.435248 22 C 3.914590 4.583067 6.195848 4.756195 2.439112 23 C 5.072912 5.090941 2.798388 5.183565 6.530077 24 C 4.940441 5.564974 7.047591 5.331954 3.584022 25 C 5.644012 3.477888 4.237358 6.572782 6.146236 26 C 6.171145 6.702822 8.342764 6.607123 4.731099 27 C 5.219855 5.814674 7.061203 5.377052 4.120821 28 C 7.362433 7.829608 9.446217 7.682259 5.978372 29 C 6.582196 7.081322 8.330979 6.648975 5.506443 30 C 7.544770 8.000473 9.446829 7.705916 6.308196 31 C 8.919257 9.322043 10.745917 9.012108 7.718877 32 H 1.094381 2.818763 2.631188 2.151243 2.107961 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766334 1.089913 2.829854 4.236490 3.124687 35 H 2.165782 4.183823 3.546454 1.090898 2.744482 36 H 2.172309 4.240567 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718966 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759328 3.872778 2.130099 3.641742 4.947087 40 H 5.150420 5.091750 3.427674 5.621360 6.467097 41 H 5.628818 5.714714 3.427687 5.392105 7.030742 42 H 5.099799 2.874879 3.935828 6.405297 5.620930 43 H 4.948971 5.461812 7.197637 5.796460 3.499177 44 H 6.491157 4.460857 5.035955 7.287601 6.982771 45 H 6.358547 6.880029 8.610895 6.914278 4.862309 46 H 4.565782 5.215126 6.215192 4.616370 3.711695 47 H 8.302434 8.732221 10.430370 8.657448 6.875669 48 H 7.044978 7.512859 8.580055 6.978095 6.136837 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643827 6.823297 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157794 2.425257 0.000000 21 C 3.768867 4.309852 6.818477 4.531536 4.997268 22 C 6.660012 7.299807 1.373659 8.012127 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918211 7.803903 1.470273 9.269668 9.172497 25 C 4.903512 4.348007 7.244142 5.577247 5.081567 26 C 9.130889 9.162288 2.511287 10.496563 10.527547 27 C 8.118166 7.584768 2.481636 9.420176 8.956427 28 C 10.326420 10.156634 3.780550 11.684698 11.534950 29 C 9.439055 8.753241 3.761650 10.724041 10.114580 30 C 10.470781 9.979481 4.273668 11.794270 11.353717 31 C 11.816162 11.197152 5.702635 13.125249 12.561718 32 H 2.738028 3.851169 4.308383 3.967462 4.817867 33 H 4.139253 4.493003 3.619498 5.471717 5.749789 34 H 2.893083 4.125307 4.782724 4.170704 5.120304 35 H 4.560349 3.845786 4.092854 5.579793 4.996949 36 H 3.363651 3.002811 5.346055 4.145050 3.845474 37 H 4.539227 4.631408 4.297472 5.500436 5.576094 38 H 4.025093 2.908345 4.931042 5.081359 4.228721 39 H 3.351861 1.084131 6.616180 3.867547 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927482 3.401013 1.084135 42 H 3.698913 4.800968 7.092644 4.389417 5.367626 43 H 7.578426 8.339428 2.219835 8.919571 9.591038 44 H 5.790818 4.899519 7.948316 6.361014 5.539912 45 H 9.254459 9.554142 2.745155 10.622546 10.893531 46 H 7.355381 6.624937 2.668191 8.612467 7.985043 47 H 11.257853 11.186777 4.656490 12.624909 12.563849 48 H 9.778525 8.835345 4.629256 11.008859 10.163559 21 22 23 24 25 21 C 0.000000 22 C 6.875254 0.000000 23 C 5.072184 8.852160 0.000000 24 C 7.805589 2.539337 9.806883 0.000000 25 C 2.089705 7.664061 5.631432 7.930223 0.000000 26 C 8.856950 3.029357 11.108795 1.403345 9.055516 27 C 7.956350 3.776025 9.766129 1.402929 7.724410 28 C 9.889669 4.412638 12.213309 2.425529 9.874123 29 C 9.088944 4.958484 11.000623 2.426025 8.664270 30 C 9.999922 5.220284 12.170211 2.803607 9.700648 31 C 11.223464 6.625637 13.440791 4.232593 10.773590 32 H 4.948958 4.213327 4.838794 5.688320 6.037979 33 H 3.201966 3.824658 6.133012 4.641709 3.870379 34 H 2.648003 4.605611 5.111628 6.043715 4.137127 35 H 6.404068 4.865814 5.735763 4.895352 6.522054 36 H 6.152003 5.780719 4.323225 6.395746 6.579452 37 H 7.008175 4.632914 5.936799 5.357811 7.591615 38 H 3.679107 5.669681 5.131058 5.619073 3.143054 39 H 4.692620 7.283770 3.373841 7.427690 4.288525 40 H 5.042609 8.511473 2.162420 9.983784 6.325011 41 H 5.782199 9.438059 2.144951 9.846245 5.548936 42 H 1.081164 6.942575 5.166380 8.195484 3.149278 43 H 7.612273 1.080614 9.823252 2.949014 8.470722 44 H 3.135245 8.483095 6.222862 8.493038 1.081409 45 H 9.018980 2.733374 11.352811 2.164891 9.444982 46 H 7.344871 4.039222 8.860519 2.146571 7.005402 47 H 10.747060 5.073337 13.203922 3.408825 10.792151 48 H 9.408032 5.900108 11.153522 3.409494 8.755062 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809173 6.140479 8.076868 7.519653 8.393290 33 H 5.726247 4.944964 6.825837 6.182813 7.027880 34 H 7.074145 6.498718 8.292052 7.805511 8.620808 35 H 6.231066 4.686039 7.171637 5.872459 7.023141 36 H 7.688576 6.364406 8.747736 7.604534 8.716482 37 H 6.514625 5.552976 7.612891 6.804323 7.744583 38 H 6.945562 5.268717 7.798568 6.343902 7.541450 39 H 8.815695 7.029204 9.702194 8.105251 9.391202 40 H 11.151707 10.242945 12.388799 11.574227 12.588350 41 H 11.226541 9.499985 12.161288 10.580452 11.872494 42 H 9.178057 8.508136 10.291357 9.696771 10.532861 43 H 2.922756 4.322016 4.258671 5.322865 5.301753 44 H 9.617098 8.136533 10.323341 8.953939 10.023333 45 H 1.085013 3.404505 2.130823 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147264 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344759 3.257871 0.000000 34 H 9.981559 2.609183 1.779648 0.000000 35 H 8.265171 3.059497 4.253876 4.743353 0.000000 36 H 9.995848 2.499026 4.713880 4.530878 1.776340 37 H 9.054172 2.476454 4.852335 4.878296 1.774386 38 H 8.707993 4.034412 2.593436 3.459705 3.483185 39 H 10.540155 4.309258 4.529280 4.583340 3.537606 40 H 13.946079 4.494157 6.149472 4.651482 6.451207 41 H 13.017688 5.796710 6.603377 6.120602 5.557129 42 H 11.802713 4.912385 3.586338 2.548795 6.839651 43 H 6.636515 5.146417 4.666354 5.387868 5.922138 44 H 10.998630 6.969315 4.764617 5.189278 7.117447 45 H 4.581840 6.841811 5.922797 7.089348 6.698087 46 H 4.598653 5.572188 4.465010 5.996946 3.825676 47 H 2.674798 8.955077 7.710665 9.129142 8.192121 48 H 2.675887 8.048532 6.678267 8.332553 6.087694 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817124 0.000000 39 H 3.153656 4.698819 2.421696 0.000000 40 H 4.950461 6.147351 6.059178 4.950865 0.000000 41 H 4.513221 6.281182 4.778151 2.500402 4.299670 42 H 6.418889 7.185355 4.509748 5.359437 4.681560 43 H 6.816082 5.593355 6.664918 8.344931 9.350641 44 H 7.263223 8.337613 3.667691 4.675052 7.143748 45 H 8.000777 6.729375 7.468133 9.319569 11.188605 46 H 5.531572 4.937934 4.364646 6.012978 9.487864 47 H 9.734403 8.528077 8.826542 10.759009 13.290957 48 H 7.849142 7.215662 6.434403 8.081259 11.917078 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606902 0.000000 44 H 5.818817 4.166166 9.291846 0.000000 45 H 11.664054 9.217180 2.261066 10.089351 0.000000 46 H 8.481962 7.961118 4.792161 7.392702 4.297024 47 H 13.211960 11.101161 4.708322 11.248322 2.453836 48 H 10.525170 10.105556 6.344585 8.925280 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481268 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5803301689 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1121. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1348 327. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000339 -0.000002475 -0.000001815 2 9 0.000000322 -0.000001740 -0.000000329 3 9 -0.000000241 0.000001076 0.000000226 4 8 -0.000000096 0.000001043 0.000000385 5 7 -0.000000147 -0.000000742 0.000002455 6 7 0.000000102 -0.000000215 -0.000000993 7 7 0.000000031 0.000000326 0.000002683 8 7 0.000000157 -0.000000965 0.000004133 9 7 -0.000000455 0.000001747 -0.000000411 10 6 0.000000060 -0.000000035 0.000000265 11 6 0.000000060 -0.000000174 -0.000001189 12 6 0.000000254 -0.000001061 0.000000941 13 6 -0.000000112 0.000000349 -0.000000096 14 6 -0.000000076 0.000000703 -0.000002219 15 6 0.000000310 -0.000000770 -0.000001135 16 6 0.000000018 -0.000000628 0.000000138 17 6 -0.000000297 0.000001545 0.000000414 18 6 0.000000072 -0.000000958 -0.000001369 19 6 0.000000033 -0.000000347 -0.000000099 20 6 -0.000000478 0.000001748 0.000000502 21 6 0.000000114 -0.000001177 0.000002982 22 6 0.000000499 -0.000002077 -0.000001472 23 6 0.000000011 0.000000901 0.000000158 24 6 0.000000187 -0.000000357 -0.000001052 25 6 -0.000000373 0.000000246 0.000004275 26 6 0.000000334 -0.000000965 -0.000001397 27 6 -0.000000152 0.000000912 -0.000000864 28 6 -0.000000094 -0.000000516 -0.000001073 29 6 -0.000000214 0.000001361 -0.000000432 30 6 -0.000000111 0.000000795 -0.000000874 31 6 -0.000000067 0.000001355 -0.000000675 32 1 0.000000310 -0.000001009 -0.000001481 33 1 0.000000203 -0.000001103 0.000001115 34 1 0.000000243 -0.000001903 0.000000796 35 1 -0.000000228 0.000001570 -0.000001830 36 1 -0.000000157 0.000001199 -0.000002108 37 1 -0.000000022 0.000000534 -0.000003089 38 1 -0.000000296 0.000001320 0.000001398 39 1 -0.000000384 0.000002247 0.000000628 40 1 0.000000230 -0.000001097 -0.000000235 41 1 -0.000000512 0.000002716 0.000000658 42 1 0.000000288 -0.000002189 0.000002786 43 1 0.000000626 -0.000002877 -0.000001693 44 1 -0.000000320 0.000000910 0.000004740 45 1 0.000000414 -0.000001977 -0.000001591 46 1 -0.000000205 0.000001361 -0.000000548 47 1 0.000000257 -0.000000982 -0.000001306 48 1 -0.000000438 0.000002376 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004740 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000061 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 44 DE= 5.00D-12 DEPred=-1.63D-11 R=-3.07D-01 Trust test=-3.07D-01 RLast= 1.76D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00077 0.00207 0.00272 0.00349 0.00521 Eigenvalues --- 0.00612 0.00979 0.01320 0.01451 0.01497 Eigenvalues --- 0.01796 0.01908 0.01959 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02160 0.02162 0.02173 Eigenvalues --- 0.02176 0.02191 0.02202 0.02214 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02285 0.02466 Eigenvalues --- 0.02506 0.02629 0.02753 0.02908 0.03908 Eigenvalues --- 0.04844 0.04941 0.05447 0.05600 0.05686 Eigenvalues --- 0.05756 0.05833 0.06194 0.06640 0.06991 Eigenvalues --- 0.07379 0.08217 0.08486 0.09312 0.12456 Eigenvalues --- 0.14641 0.15067 0.15569 0.15960 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16008 0.16010 Eigenvalues --- 0.16044 0.16083 0.16161 0.16823 0.17331 Eigenvalues --- 0.17840 0.18906 0.19775 0.21930 0.22132 Eigenvalues --- 0.22708 0.22804 0.23332 0.23907 0.24073 Eigenvalues --- 0.24260 0.24627 0.24755 0.24880 0.25011 Eigenvalues --- 0.25056 0.25743 0.25833 0.26225 0.26861 Eigenvalues --- 0.27611 0.28254 0.29154 0.29620 0.30911 Eigenvalues --- 0.32321 0.32799 0.33600 0.34437 0.34479 Eigenvalues --- 0.34498 0.34546 0.34809 0.34979 0.35321 Eigenvalues --- 0.35396 0.35424 0.35475 0.35482 0.35537 Eigenvalues --- 0.35553 0.35630 0.35692 0.35976 0.36062 Eigenvalues --- 0.36311 0.41307 0.41801 0.42377 0.42504 Eigenvalues --- 0.42894 0.44388 0.44942 0.45588 0.46262 Eigenvalues --- 0.46650 0.46691 0.47356 0.47459 0.47590 Eigenvalues --- 0.47962 0.48748 0.49055 0.49862 0.52116 Eigenvalues --- 0.53154 0.54038 0.55798 0.56704 0.61063 Eigenvalues --- 0.63365 0.66233 1.26337 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 44 43 42 41 40 39 38 37 36 35 RFO step: Lambda=-5.96263138D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35624 0.64376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 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1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 -0.00000 0.00000 2.25350 A60 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A71 2.07227 -0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10996 -0.00000 0.00000 -0.00000 0.00000 2.10997 A73 2.07292 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-0.00000 -0.00000 0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D86 -3.13583 0.00000 -0.00001 -0.00000 -0.00001 -3.13584 D87 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13891 D88 0.00167 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D89 -3.05087 -0.00000 -0.00005 -0.00000 -0.00006 -3.05092 D90 0.09133 -0.00000 -0.00005 -0.00000 -0.00006 0.09127 D91 0.09498 -0.00000 -0.00006 -0.00000 -0.00006 0.09492 D92 -3.04601 -0.00000 -0.00006 -0.00000 -0.00006 -3.04607 D93 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D101 -3.13678 0.00000 -0.00000 0.00000 -0.00000 -3.13678 D102 0.01186 -0.00000 -0.00001 0.00000 -0.00001 0.01185 D103 0.00422 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13033 -0.00000 -0.00001 -0.00000 -0.00001 -3.13034 D105 3.13762 0.00000 0.00000 -0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13249 -0.00000 0.00001 0.00000 0.00001 3.13249 D112 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00158 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00089 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000215 0.000006 NO RMS Displacement 0.000033 0.000004 NO Predicted change in Energy=-3.237830D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720587 2.572129 2 9 0 -3.568667 -1.110779 1.745522 3 9 0 -7.012479 -1.111386 -1.421975 4 8 0 -0.870878 0.268615 -1.268142 5 7 0 -2.116373 2.042202 0.709441 6 7 0 1.546301 -1.023604 0.239135 7 7 0 -1.807974 2.736007 -0.408267 8 7 0 -3.470217 3.763718 0.716431 9 7 0 8.641670 0.969548 -1.663915 10 6 0 -1.557700 -0.217218 -0.142855 11 6 0 -0.888939 -1.569578 0.262746 12 6 0 -1.426305 0.804082 1.011938 13 6 0 -3.036611 -0.461812 -0.473750 14 6 0 -0.805621 -2.526573 -0.929574 15 6 0 0.475065 -1.390091 0.874466 16 6 0 -3.968622 -0.892776 0.471574 17 6 0 -3.517898 -0.264005 -1.770259 18 6 0 2.648260 -0.974214 1.063733 19 6 0 -5.305126 -1.117971 0.185338 20 6 0 -4.850772 -0.476848 -2.109089 21 6 0 -3.108915 2.666781 1.363124 22 6 0 2.400801 -1.320538 2.369782 23 6 0 -5.723944 -0.900686 -1.119194 24 6 0 3.942809 -0.566295 0.498535 25 6 0 -2.650070 3.756347 -0.360006 26 6 0 5.123710 -0.597761 1.256070 27 6 0 4.007687 -0.131701 -0.833805 28 6 0 6.332112 -0.203712 0.705791 29 6 0 5.211365 0.264056 -1.395372 30 6 0 6.383509 0.231337 -0.627066 31 6 0 7.628226 0.638188 -1.199042 32 1 0 -1.532967 -2.012613 1.028656 33 1 0 -0.366510 1.026409 1.160724 34 1 0 -1.844480 0.412614 1.939188 35 1 0 -0.148432 -2.116447 -1.697661 36 1 0 -1.795881 -2.689948 -1.362417 37 1 0 -0.407200 -3.492171 -0.607308 38 1 0 -1.058943 1.225534 -1.330622 39 1 0 -2.811906 0.059084 -2.526916 40 1 0 -5.991246 -1.450686 0.954959 41 1 0 -5.211344 -0.319965 -3.119398 42 1 0 -3.524124 2.297227 2.290457 43 1 0 3.083843 -1.358024 3.206308 44 1 0 -2.663323 4.517480 -1.128085 45 1 0 5.106126 -0.939107 2.285840 46 1 0 3.095965 -0.108389 -1.420044 47 1 0 7.239304 -0.232948 1.299839 48 1 0 5.250615 0.600024 -2.426186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617833 4.273519 6.296612 0.000000 5 N 5.082428 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332889 8.718928 3.128014 4.799535 7 N 5.939312 4.747274 6.551099 2.775888 1.351201 8 N 7.163239 4.982915 6.394297 4.786526 2.190105 9 N 9.353916 12.846959 15.793707 9.546545 11.068825 10 C 3.866019 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678916 2.965561 6.387353 2.407070 1.449359 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914630 4.098175 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303884 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258854 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255691 9.976343 4.400749 5.650311 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665475 21 C 5.965244 3.824600 6.104845 4.205184 1.342587 22 C 1.712817 6.005684 10.150418 5.144296 5.871083 23 C 7.495347 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633722 11.135699 5.195171 6.600183 25 C 7.080892 5.382006 6.622175 4.019268 2.089699 26 C 4.705556 8.721249 12.438763 6.561809 7.725737 27 C 4.975188 8.063043 11.079250 4.914194 6.679189 28 C 6.080283 9.996461 13.543609 7.483487 8.741913 29 C 6.293188 9.425728 12.301012 6.083575 7.828651 30 C 6.768106 10.318734 13.486559 7.282754 8.792808 31 C 8.193123 11.708961 14.746556 8.507416 10.028498 32 H 2.769297 2.339077 6.069832 3.304185 4.108988 33 H 3.283215 3.894018 7.443749 2.593844 2.073045 34 H 3.416216 2.308908 6.350449 3.354937 2.059554 35 H 4.380737 4.956298 6.942715 2.528821 5.192426 36 H 4.784359 3.910989 5.450532 3.101228 5.175766 37 H 3.818523 4.604532 7.068347 3.846454 5.940066 38 H 5.212968 4.606488 6.396414 0.977224 2.438639 39 H 6.468250 4.493885 4.498411 2.322931 3.858825 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460648 42 H 5.871167 3.451585 6.129389 4.880431 2.132232 43 H 2.447697 6.815491 11.109345 6.189222 6.696128 44 H 8.014993 6.383931 7.119386 4.613603 3.130920 45 H 4.437183 8.693299 12.674311 7.057900 7.971056 46 H 4.904182 7.446000 10.158082 3.987612 6.027289 47 H 6.780323 10.852717 14.535929 8.521804 9.646428 48 H 7.116508 9.905036 12.422593 6.238876 8.135389 6 7 8 9 10 6 N 0.000000 7 N 5.079859 0.000000 8 N 6.950663 2.254814 0.000000 9 N 7.611735 10.672023 12.655877 0.000000 10 C 3.229706 2.975671 4.499327 10.380230 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574080 2.427959 3.608926 10.418814 1.547212 13 C 4.671926 3.426351 4.411309 11.825714 1.535088 14 C 3.025943 5.382492 7.026888 10.100169 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521370 4.313999 4.689488 12.924706 2.578071 17 C 5.500979 3.711999 4.733757 12.222440 2.548138 18 C 1.377212 5.982519 7.746249 6.865803 4.440607 19 C 6.852288 5.237898 5.242121 14.222889 3.868109 20 C 6.836347 4.740659 5.279384 13.577048 3.844191 21 C 6.045935 2.198878 1.323639 12.252339 3.604399 22 C 2.314735 6.472008 7.940534 7.775838 4.816678 23 C 7.397070 5.391268 5.495950 14.497081 4.333354 24 C 2.453501 6.693204 8.587749 5.395767 5.548768 25 C 6.388774 1.323839 1.353296 11.703411 4.126699 26 C 3.743441 7.869706 9.652424 4.833095 6.836889 27 C 2.829330 6.498211 8.573014 4.834835 5.608766 28 C 4.877907 8.726057 10.574794 3.510855 7.935333 29 C 4.214542 7.507065 9.595687 3.512382 6.900772 30 C 5.071859 8.568643 10.553607 2.592162 7.968592 31 C 6.466816 9.698867 11.688174 1.163175 9.285929 32 H 3.329170 4.968880 6.100526 10.939216 2.143943 33 H 2.951393 2.731717 4.162122 9.440822 2.159829 34 H 4.055897 3.303034 3.920211 11.101885 2.194045 35 H 2.795998 5.287998 7.172059 9.316136 2.830288 36 H 4.063478 5.509223 6.983897 11.064596 2.767392 37 H 3.259824 6.386860 7.986381 10.144230 3.502097 38 H 3.782863 1.921800 4.055495 9.709712 1.934187 39 H 5.274204 3.558437 4.967594 11.522071 2.707974 40 H 7.583497 6.073429 5.796765 15.061150 4.731064 41 H 7.578959 5.317154 5.866990 13.988826 4.713754 42 H 6.398832 3.228127 2.151990 12.861039 4.013759 43 H 3.358569 7.331856 8.682593 7.747651 5.836288 44 H 7.091815 2.103190 2.149762 11.860768 4.960892 45 H 4.107127 8.280667 9.906223 5.634146 7.129254 46 H 2.447846 5.758724 7.916595 5.654756 4.826971 47 H 5.844699 9.673962 11.445852 3.492344 8.914532 48 H 4.843763 7.645790 9.794790 3.495262 7.227353 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446020 5.911358 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844867 5.827482 20 C 4.745079 4.807137 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914589 4.583065 6.195847 4.756197 2.439111 23 C 5.072913 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564970 7.047592 5.331957 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171148 6.702795 8.342757 6.607142 4.731101 27 C 5.219853 5.814699 7.061214 5.377036 4.120820 28 C 7.362436 7.829585 9.446211 7.682274 5.978373 29 C 6.582194 7.081344 8.330988 6.648962 5.506442 30 C 7.544771 8.000473 9.446831 7.705918 6.308196 31 C 8.919257 9.322043 10.745919 9.012108 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829852 4.236489 3.124686 35 H 2.165782 4.183823 3.546456 1.090898 2.744481 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781972 3.749278 39 H 3.759330 3.872777 2.130098 3.641745 4.947090 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099803 2.874880 3.935836 6.405302 5.620930 43 H 4.948971 5.461812 7.197636 5.796460 3.499176 44 H 6.491158 4.460857 5.035956 7.287602 6.982771 45 H 6.358554 6.879984 8.610883 6.914310 4.862313 46 H 4.565777 5.215176 6.215212 4.616335 3.711692 47 H 8.302438 8.732187 10.430360 8.657471 6.875671 48 H 7.044974 7.512895 8.580071 6.978069 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309857 6.818470 4.531542 4.997273 22 C 6.660009 7.299808 1.373659 8.012124 8.564894 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918210 7.803906 1.470274 9.269667 9.172500 25 C 4.903514 4.348007 7.244138 5.577248 5.081567 26 C 9.130880 9.162284 2.511288 10.496557 10.527545 27 C 8.118175 7.584779 2.481637 9.420184 8.956437 28 C 10.326412 10.156631 3.780551 11.684693 11.534949 29 C 9.439063 8.753251 3.761651 10.724048 10.114589 30 C 10.470781 9.979485 4.273669 11.794270 11.353721 31 C 11.816162 11.197156 5.702636 13.125250 12.561722 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619493 5.471715 5.749788 34 H 2.893080 4.125305 4.782721 4.170701 5.120301 35 H 4.560352 3.845792 4.092856 5.579797 4.996955 36 H 3.363652 3.002812 5.346058 4.145052 3.845476 37 H 4.539226 4.631409 4.297478 5.500436 5.576096 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698923 4.800975 7.092637 4.389427 5.367634 43 H 7.578423 8.339429 2.219835 8.919567 9.591039 44 H 5.790819 4.899519 7.948314 6.361015 5.539911 45 H 9.254445 9.554135 2.745157 10.622536 10.893526 46 H 7.355398 6.624956 2.668191 8.612481 7.985059 47 H 11.257842 11.186771 4.656491 12.624899 12.563845 48 H 9.778538 8.835361 4.629256 11.008870 10.163573 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072189 8.852159 0.000000 24 C 7.805581 2.539338 9.806884 0.000000 25 C 2.089705 7.664059 5.631432 7.930219 0.000000 26 C 8.856907 3.029356 11.108792 1.403345 9.055475 27 C 7.956382 3.776028 9.766137 1.402929 7.724451 28 C 9.889631 4.412638 12.213306 2.425529 9.874087 29 C 9.088973 4.958487 11.000631 2.426025 8.664309 30 C 9.999918 5.220285 12.170213 2.803607 9.700648 31 C 11.223461 6.625639 13.440794 4.232593 10.773591 32 H 4.948961 4.213325 4.838795 5.688319 6.037980 33 H 3.201964 3.824655 6.133011 4.641705 3.870379 34 H 2.648003 4.605609 5.111624 6.043711 4.137127 35 H 6.404072 4.865814 5.735769 4.895354 6.522057 36 H 6.152006 5.780721 4.323228 6.395749 6.579452 37 H 7.008178 4.632917 5.936800 5.357818 7.591616 38 H 3.679109 5.669682 5.131057 5.619073 3.143055 39 H 4.692623 7.283772 3.373841 7.427693 4.288525 40 H 5.042615 8.511469 2.162420 9.983782 6.325012 41 H 5.782202 9.438060 2.144950 9.846249 5.548935 42 H 1.081164 6.942568 5.166389 8.195476 3.149278 43 H 7.612269 1.080614 9.823250 2.949015 8.470723 44 H 3.135245 8.483094 6.222861 8.493035 1.081409 45 H 9.018909 2.733372 11.352804 2.164892 9.444912 46 H 7.344939 4.039225 8.860533 2.146571 7.005483 47 H 10.747002 5.073336 13.203916 3.408825 10.792093 48 H 9.408087 5.900111 11.153534 3.409494 8.755130 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809175 6.140475 8.076870 7.519650 8.393290 33 H 5.726214 4.944993 6.825811 6.182838 7.027879 34 H 7.074120 6.498740 8.292031 7.805530 8.620807 35 H 6.231084 4.686021 7.171651 5.872443 7.023141 36 H 7.688593 6.364390 8.747750 7.604520 8.716483 37 H 6.514657 5.552953 7.612918 6.804304 7.744587 38 H 6.945544 5.268743 7.798552 6.343926 7.541453 39 H 8.815693 7.029216 9.702192 8.105263 9.391207 40 H 11.151699 10.242952 12.388792 11.574233 12.588350 41 H 11.226541 9.499995 12.161289 10.580463 11.872500 42 H 9.178014 8.508165 10.291319 9.696797 10.532855 43 H 2.922753 4.322021 4.258670 5.322870 5.301756 44 H 9.617057 8.136576 10.323305 8.953981 10.023334 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344759 3.257870 0.000000 34 H 9.981559 2.609183 1.779648 0.000000 35 H 8.265170 3.059497 4.253876 4.743353 0.000000 36 H 9.995848 2.499027 4.713879 4.530877 1.776339 37 H 9.054175 2.476453 4.852335 4.878295 1.774386 38 H 8.707996 4.034412 2.593437 3.459705 3.483186 39 H 10.540160 4.309259 4.529280 4.583338 3.537612 40 H 13.946079 4.494157 6.149471 4.651479 6.451210 41 H 13.017694 5.796712 6.603377 6.120599 5.557136 42 H 11.802708 4.912389 3.586336 2.548796 6.839656 43 H 6.636519 5.146415 4.666355 5.387867 5.922137 44 H 10.998633 6.969316 4.764618 5.189277 7.117450 45 H 4.581839 6.841818 5.922742 7.089304 6.698118 46 H 4.598653 5.572182 4.465071 5.996989 3.825634 47 H 2.674798 8.955081 7.710624 9.129109 8.192143 48 H 2.675887 8.048527 6.678309 8.332585 6.087665 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153656 4.698821 2.421695 0.000000 40 H 4.950463 6.147350 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418896 7.185359 4.509751 5.359442 4.681569 43 H 6.816082 5.593356 6.664921 8.344934 9.350636 44 H 7.263222 8.337614 3.667693 4.675051 7.143749 45 H 8.000808 6.729428 7.468102 9.319563 11.188593 46 H 5.531539 4.937882 4.364700 6.012999 9.487876 47 H 9.734425 8.528116 8.826517 10.759004 13.290947 48 H 7.849117 7.215625 6.434443 8.081276 11.917088 41 42 43 44 45 41 H 0.000000 42 H 6.242029 0.000000 43 H 10.483427 7.606896 0.000000 44 H 5.818815 4.166165 9.291848 0.000000 45 H 11.664052 9.217108 2.261057 10.089280 0.000000 46 H 8.481978 7.961180 4.792167 7.392788 4.297024 47 H 13.211958 11.101103 4.708319 11.248263 2.453835 48 H 10.525184 10.105605 6.344591 8.925355 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801225360 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3170. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2151 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3170. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2312 1788. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000505 -0.000002371 -0.000001614 2 9 0.000000327 -0.000001754 -0.000000325 3 9 -0.000000190 0.000001087 0.000000228 4 8 -0.000000213 0.000001144 0.000000481 5 7 0.000000148 -0.000000763 0.000002248 6 7 0.000000114 -0.000000171 -0.000001130 7 7 -0.000000206 0.000000304 0.000003009 8 7 -0.000000012 -0.000000721 0.000004080 9 7 -0.000000281 0.000001795 -0.000000481 10 6 -0.000000015 0.000000086 0.000000131 11 6 0.000000092 -0.000000293 -0.000001228 12 6 0.000000141 -0.000000983 0.000001070 13 6 -0.000000056 0.000000314 0.000000200 14 6 -0.000000087 0.000000819 -0.000002114 15 6 0.000000135 -0.000000833 -0.000001282 16 6 0.000000099 -0.000000565 -0.000000115 17 6 -0.000000300 0.000001516 0.000000411 18 6 0.000000273 -0.000000936 -0.000001202 19 6 0.000000056 -0.000000354 -0.000000076 20 6 -0.000000339 0.000001789 0.000000447 21 6 0.000000163 -0.000001416 0.000003077 22 6 0.000000414 -0.000002127 -0.000001609 23 6 -0.000000167 0.000000836 0.000000232 24 6 0.000000057 -0.000000363 -0.000001136 25 6 -0.000000169 0.000000237 0.000004006 26 6 0.000000222 -0.000001027 -0.000001356 27 6 -0.000000108 0.000000885 -0.000000685 28 6 0.000000145 -0.000000472 -0.000001211 29 6 -0.000000249 0.000001433 -0.000000524 30 6 -0.000000118 0.000000746 -0.000000758 31 6 -0.000000274 0.000001309 -0.000000581 32 1 0.000000240 -0.000001021 -0.000001523 33 1 0.000000163 -0.000001117 0.000001091 34 1 0.000000313 -0.000001873 0.000000780 35 1 -0.000000212 0.000001553 -0.000001864 36 1 -0.000000149 0.000001184 -0.000002114 37 1 0.000000009 0.000000526 -0.000003087 38 1 -0.000000266 0.000001159 0.000001405 39 1 -0.000000423 0.000002243 0.000000601 40 1 0.000000210 -0.000001086 -0.000000258 41 1 -0.000000511 0.000002712 0.000000663 42 1 0.000000298 -0.000002257 0.000002834 43 1 0.000000572 -0.000002898 -0.000001701 44 1 -0.000000333 0.000000936 0.000004736 45 1 0.000000415 -0.000001984 -0.000001627 46 1 -0.000000228 0.000001389 -0.000000540 47 1 0.000000216 -0.000001002 -0.000001349 48 1 -0.000000422 0.000002384 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004736 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000013 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= 9.09D-12 DEPred=-3.24D-11 R=-2.81D-01 Trust test=-2.81D-01 RLast= 1.19D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00254 0.00281 0.00354 0.00513 Eigenvalues --- 0.00598 0.00973 0.01315 0.01458 0.01493 Eigenvalues --- 0.01796 0.01895 0.01953 0.02051 0.02063 Eigenvalues --- 0.02125 0.02132 0.02156 0.02162 0.02174 Eigenvalues --- 0.02176 0.02191 0.02202 0.02212 0.02231 Eigenvalues --- 0.02240 0.02260 0.02268 0.02285 0.02464 Eigenvalues --- 0.02506 0.02632 0.02736 0.02910 0.03887 Eigenvalues --- 0.04797 0.04931 0.05447 0.05598 0.05687 Eigenvalues --- 0.05739 0.05831 0.06168 0.06651 0.06987 Eigenvalues --- 0.07384 0.08127 0.08477 0.09309 0.12364 Eigenvalues --- 0.14470 0.14792 0.15607 0.15963 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16008 0.16010 Eigenvalues --- 0.16045 0.16085 0.16153 0.16822 0.17314 Eigenvalues --- 0.17797 0.18900 0.19857 0.21933 0.22107 Eigenvalues --- 0.22661 0.22746 0.23319 0.23767 0.24071 Eigenvalues --- 0.24247 0.24618 0.24769 0.24885 0.25008 Eigenvalues --- 0.25055 0.25746 0.25835 0.26175 0.26874 Eigenvalues --- 0.27584 0.28268 0.29159 0.29620 0.30756 Eigenvalues --- 0.32313 0.32804 0.33966 0.34435 0.34480 Eigenvalues --- 0.34491 0.34543 0.34814 0.34898 0.35246 Eigenvalues --- 0.35396 0.35419 0.35473 0.35482 0.35536 Eigenvalues --- 0.35552 0.35632 0.35690 0.35970 0.36031 Eigenvalues --- 0.36447 0.41290 0.41793 0.42327 0.42393 Eigenvalues --- 0.42887 0.44316 0.44916 0.45619 0.46254 Eigenvalues --- 0.46633 0.46670 0.47382 0.47450 0.47581 Eigenvalues --- 0.47959 0.48755 0.48998 0.49927 0.52004 Eigenvalues --- 0.53149 0.53952 0.55754 0.56696 0.61148 Eigenvalues --- 0.63301 0.66651 1.26132 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 45 44 43 42 41 40 39 38 37 36 RFO step: Lambda=-1.41741844D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.95100 0.04900 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000482 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 -0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 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0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 0.00000 -0.00000 0.00000 0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.038001D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720579 2.572132 2 9 0 -3.568669 -1.110781 1.745521 3 9 0 -7.012476 -1.111389 -1.421981 4 8 0 -0.870877 0.268619 -1.268138 5 7 0 -2.116377 2.042202 0.709444 6 7 0 1.546303 -1.023602 0.239136 7 7 0 -1.807977 2.736010 -0.408262 8 7 0 -3.470227 3.763714 0.716431 9 7 0 8.641673 0.969537 -1.663921 10 6 0 -1.557700 -0.217216 -0.142853 11 6 0 -0.888938 -1.569575 0.262748 12 6 0 -1.426308 0.804083 1.011941 13 6 0 -3.036610 -0.461811 -0.473750 14 6 0 -0.805619 -2.526570 -0.929572 15 6 0 0.475066 -1.390088 0.874468 16 6 0 -3.968622 -0.892777 0.471573 17 6 0 -3.517896 -0.264003 -1.770260 18 6 0 2.648261 -0.974211 1.063734 19 6 0 -5.305125 -1.117974 0.185334 20 6 0 -4.850769 -0.476848 -2.109092 21 6 0 -3.108923 2.666778 1.363124 22 6 0 2.400801 -1.320531 2.369784 23 6 0 -5.723942 -0.900688 -1.119198 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650076 3.756347 -0.360003 26 6 0 5.123712 -0.597763 1.256068 27 6 0 4.007688 -0.131702 -0.833805 28 6 0 6.332114 -0.203717 0.705788 29 6 0 5.211366 0.264052 -1.395374 30 6 0 6.383511 0.231331 -0.627069 31 6 0 7.628228 0.638179 -1.199046 32 1 0 -1.532965 -2.012611 1.028658 33 1 0 -0.366513 1.026412 1.160728 34 1 0 -1.844483 0.412614 1.939190 35 1 0 -0.148431 -2.116443 -1.697659 36 1 0 -1.795879 -2.689947 -1.362415 37 1 0 -0.407196 -3.492167 -0.607307 38 1 0 -1.058944 1.225538 -1.330617 39 1 0 -2.811904 0.059087 -2.526916 40 1 0 -5.991246 -1.450690 0.954954 41 1 0 -5.211340 -0.319964 -3.119401 42 1 0 -3.524134 2.297221 2.290455 43 1 0 3.083844 -1.358015 3.206309 44 1 0 -2.663329 4.517481 -1.128081 45 1 0 5.106128 -0.939108 2.285839 46 1 0 3.095966 -0.108389 -1.420044 47 1 0 7.239307 -0.232955 1.299835 48 1 0 5.250617 0.600019 -2.426188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436907 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082425 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799539 7 N 5.939309 4.747275 6.551100 2.775889 1.351201 8 N 7.163237 4.982913 6.394292 4.786525 2.190105 9 N 9.353916 12.846963 15.793706 9.546546 11.068835 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678914 2.965562 6.387354 2.407070 1.449358 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098173 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228887 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255693 9.976343 4.400749 5.650314 19 C 6.534262 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965242 3.824598 6.104841 4.205183 1.342587 22 C 1.712817 6.005687 10.150419 5.144294 5.871083 23 C 7.495348 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135699 5.195171 6.600189 25 C 7.080889 5.382005 6.622174 4.019267 2.089699 26 C 4.705556 8.721252 12.438763 6.561809 7.725744 27 C 4.975188 8.063046 11.079249 4.914194 6.679196 28 C 6.080283 9.996465 13.543610 7.483487 8.741921 29 C 6.293188 9.425731 12.301011 6.083576 7.828659 30 C 6.768106 10.318737 13.486558 7.282755 8.792817 31 C 8.193122 11.708964 14.746556 8.507417 10.028507 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283211 3.894018 7.443749 2.593844 2.073045 34 H 3.416214 2.308908 6.350450 3.354937 2.059554 35 H 4.380739 4.956297 6.942711 2.528821 5.192426 36 H 4.784361 3.910986 5.450529 3.101230 5.175766 37 H 3.818525 4.604532 7.068346 3.846454 5.940066 38 H 5.212965 4.606488 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935520 2.570878 2.609187 5.840919 5.222564 41 H 8.358551 5.195308 2.598399 4.755336 5.460648 42 H 5.871166 3.451582 6.129383 4.880429 2.132232 43 H 2.447697 6.815494 11.109346 6.189220 6.696127 44 H 8.014990 6.383930 7.119385 4.613603 3.130920 45 H 4.437183 8.693303 12.674311 7.057900 7.971061 46 H 4.904182 7.446002 10.158081 3.987613 6.027295 47 H 6.780323 10.852721 14.535929 8.521804 9.646436 48 H 7.116507 9.905039 12.422592 6.238878 8.135397 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611735 10.672032 12.655892 0.000000 10 C 3.229707 2.975671 4.499326 10.380233 0.000000 11 C 2.495805 4.453420 5.942462 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418822 1.547212 13 C 4.671927 3.426352 4.411306 11.825716 1.535088 14 C 3.025942 5.382493 7.026887 10.100166 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521371 4.314000 4.689485 12.924708 2.578071 17 C 5.500978 3.711999 4.733753 12.222440 2.548138 18 C 1.377212 5.982521 7.746254 6.865802 4.440608 19 C 6.852289 5.237899 5.242117 14.222890 3.868109 20 C 6.836347 4.740660 5.279379 13.577046 3.844191 21 C 6.045940 2.198878 1.323639 12.252352 3.604398 22 C 2.314734 6.472007 7.940535 7.775838 4.816678 23 C 7.397070 5.391269 5.495946 14.497081 4.333354 24 C 2.453501 6.693209 8.587757 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703423 4.126699 26 C 3.743441 7.869711 9.652434 4.833095 6.836890 27 C 2.829330 6.498216 8.573022 4.834835 5.608768 28 C 4.877907 8.726063 10.574806 3.510855 7.935335 29 C 4.214542 7.507073 9.595698 3.512382 6.900774 30 C 5.071859 8.568650 10.553619 2.592162 7.968594 31 C 6.466816 9.698876 11.688187 1.163175 9.285932 32 H 3.329170 4.968880 6.100525 10.939216 2.143943 33 H 2.951398 2.731716 4.162123 9.440831 2.159829 34 H 4.055901 3.303034 3.920211 11.101893 2.194045 35 H 2.795997 5.287999 7.172058 9.316133 2.830287 36 H 4.063477 5.509225 6.983895 11.064593 2.767392 37 H 3.259822 6.386861 7.986380 10.144223 3.502097 38 H 3.782864 1.921800 4.055495 9.709716 1.934187 39 H 5.274203 3.558437 4.967590 11.522070 2.707974 40 H 7.583497 6.073430 5.796762 15.061152 4.731064 41 H 7.578958 5.317154 5.866985 13.988824 4.713754 42 H 6.398837 3.228127 2.151990 12.861053 4.013757 43 H 3.358569 7.331853 8.682595 7.747651 5.836287 44 H 7.091818 2.103190 2.149761 11.860780 4.960892 45 H 4.107127 8.280671 9.906232 5.634146 7.129255 46 H 2.447846 5.758729 7.916602 5.654756 4.826973 47 H 5.844699 9.673969 11.445865 3.492344 8.914534 48 H 4.843763 7.645798 9.794801 3.495262 7.227356 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745079 4.807137 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583065 6.195847 4.756197 2.439111 23 C 5.072913 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564975 7.047592 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146236 26 C 6.171148 6.702800 8.342758 6.607139 4.731100 27 C 5.219853 5.814705 7.061215 5.377034 4.120820 28 C 7.362435 7.829592 9.446212 7.682271 5.978373 29 C 6.582193 7.081350 8.330989 6.648959 5.506442 30 C 7.544770 8.000480 9.446832 7.705915 6.308196 31 C 8.919257 9.322050 10.745921 9.012105 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183823 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641745 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392108 7.030744 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948971 5.461812 7.197637 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358554 6.879989 8.610884 6.914308 4.862313 46 H 4.565777 5.215182 6.215213 4.616333 3.711692 47 H 8.302437 8.732194 10.430361 8.657468 6.875671 48 H 7.044973 7.512902 8.580071 6.978066 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768870 4.309853 6.818475 4.531538 4.997269 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803905 1.470273 9.269668 9.172500 25 C 4.903513 4.348006 7.244142 5.577247 5.081565 26 C 9.130883 9.162284 2.511288 10.496559 10.527545 27 C 8.118176 7.584779 2.481637 9.420184 8.956436 28 C 10.326415 10.156631 3.780551 11.684694 11.534948 29 C 9.439064 8.753251 3.761651 10.724049 10.114588 30 C 10.470783 9.979484 4.273668 11.794272 11.353720 31 C 11.816164 11.197156 5.702636 13.125251 12.561721 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560350 3.845789 4.092856 5.579794 4.996952 36 H 3.363650 3.002812 5.346057 4.145049 3.845476 37 H 4.539225 4.631410 4.297476 5.500435 5.576096 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698918 4.800971 7.092643 4.389421 5.367628 43 H 7.578424 8.339429 2.219835 8.919569 9.591039 44 H 5.790819 4.899518 7.948316 6.361014 5.539910 45 H 9.254448 9.554135 2.745157 10.622538 10.893526 46 H 7.355399 6.624955 2.668191 8.612481 7.985058 47 H 11.257844 11.186771 4.656491 12.624901 12.563845 48 H 9.778539 8.835360 4.629256 11.008871 10.163571 21 22 23 24 25 21 C 0.000000 22 C 6.875250 0.000000 23 C 5.072185 8.852159 0.000000 24 C 7.805589 2.539338 9.806884 0.000000 25 C 2.089705 7.664059 5.631430 7.930225 0.000000 26 C 8.856917 3.029356 11.108792 1.403345 9.055482 27 C 7.956391 3.776027 9.766137 1.402929 7.724458 28 C 9.889642 4.412638 12.213306 2.425529 9.874096 29 C 9.088984 4.958486 11.000630 2.426025 8.664318 30 C 9.999929 5.220285 12.170213 2.803607 9.700658 31 C 11.223473 6.625638 13.440794 4.232593 10.773602 32 H 4.948959 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824655 6.133011 4.641711 3.870379 34 H 2.648002 4.605610 5.111625 6.043717 4.137127 35 H 6.404070 4.865815 5.735766 4.895353 6.522057 36 H 6.152004 5.780721 4.323226 6.395747 6.579452 37 H 7.008177 4.632917 5.936800 5.357814 7.591616 38 H 3.679108 5.669680 5.131057 5.619075 3.143055 39 H 4.692620 7.283770 3.373841 7.427692 4.288523 40 H 5.042612 8.511471 2.162420 9.983784 6.325011 41 H 5.782198 9.438060 2.144950 9.846248 5.548934 42 H 1.081164 6.942571 5.166383 8.195484 3.149278 43 H 7.612270 1.080614 9.823251 2.949015 8.470722 44 H 3.135245 8.483093 6.222860 8.493040 1.081409 45 H 9.018918 2.733372 11.352805 2.164892 9.444918 46 H 7.344946 4.039225 8.860532 2.146571 7.005489 47 H 10.747014 5.073336 13.203917 3.408825 10.792103 48 H 9.408097 5.900111 11.153533 3.409494 8.755140 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809175 6.140475 8.076869 7.519649 8.393289 33 H 5.726221 4.945000 6.825818 6.182846 7.027887 34 H 7.074126 6.498746 8.292038 7.805536 8.620814 35 H 6.231083 4.686019 7.171649 5.872441 7.023139 36 H 7.688591 6.364389 8.747747 7.604518 8.716480 37 H 6.514652 5.552948 7.612912 6.804298 7.744581 38 H 6.945545 5.268746 7.798555 6.343929 7.541456 39 H 8.815692 7.029215 9.702191 8.105261 9.391206 40 H 11.151701 10.242952 12.388795 11.574234 12.588352 41 H 11.226540 9.499993 12.161288 10.580461 11.872498 42 H 9.178025 8.508174 10.291331 9.696808 10.532867 43 H 2.922753 4.322020 4.258670 5.322869 5.301756 44 H 9.617063 8.136583 10.323313 8.953990 10.023344 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344768 3.257869 0.000000 34 H 9.981566 2.609182 1.779648 0.000000 35 H 8.265167 3.059497 4.253878 4.743353 0.000000 36 H 9.995845 2.499027 4.713879 4.530877 1.776340 37 H 9.054168 2.476454 4.852336 4.878295 1.774386 38 H 8.707999 4.034412 2.593437 3.459705 3.483187 39 H 10.540159 4.309260 4.529279 4.583338 3.537610 40 H 13.946081 4.494158 6.149471 4.651480 6.451207 41 H 13.017692 5.796713 6.603376 6.120599 5.557133 42 H 11.802721 4.912387 3.586337 2.548796 6.839654 43 H 6.636519 5.146415 4.666354 5.387868 5.922138 44 H 10.998644 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841818 5.922748 7.089310 6.698117 46 H 4.598653 5.572181 4.465078 5.996994 3.825632 47 H 2.674798 8.955080 7.710632 9.129116 8.192141 48 H 2.675887 8.048526 6.678318 8.332592 6.087663 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509749 5.359438 4.681564 43 H 6.816082 5.593356 6.664919 8.344932 9.350639 44 H 7.263223 8.337615 3.667693 4.675050 7.143748 45 H 8.000806 6.729424 7.468103 9.319562 11.188596 46 H 5.531538 4.937879 4.364703 6.012998 9.487877 47 H 9.734422 8.528110 8.826519 10.759003 13.290949 48 H 7.849114 7.215620 6.434446 8.081274 11.917089 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606900 0.000000 44 H 5.818814 4.166165 9.291846 0.000000 45 H 11.664051 9.217119 2.261058 10.089286 0.000000 46 H 8.481975 7.961187 4.792167 7.392794 4.297024 47 H 13.211957 11.101116 4.708320 11.248272 2.453835 48 H 10.525181 10.105616 6.344591 8.925364 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800588209 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1452 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 -0.000002377 -0.000001673 2 9 0.000000332 -0.000001740 -0.000000347 3 9 -0.000000228 0.000001086 0.000000228 4 8 -0.000000247 0.000001161 0.000000461 5 7 0.000000103 -0.000000641 0.000002163 6 7 0.000000226 -0.000000134 -0.000001222 7 7 -0.000000273 0.000000195 0.000003099 8 7 -0.000000092 -0.000000595 0.000004156 9 7 -0.000000319 0.000001796 -0.000000459 10 6 -0.000000046 0.000000081 0.000000181 11 6 0.000000034 -0.000000254 -0.000001267 12 6 0.000000078 -0.000000901 0.000001093 13 6 -0.000000108 0.000000295 0.000000147 14 6 -0.000000080 0.000000804 -0.000002131 15 6 0.000000039 -0.000000893 -0.000001153 16 6 0.000000116 -0.000000565 -0.000000167 17 6 -0.000000218 0.000001504 0.000000516 18 6 0.000000284 -0.000000931 -0.000001111 19 6 0.000000114 -0.000000346 -0.000000023 20 6 -0.000000347 0.000001789 0.000000431 21 6 0.000000313 -0.000001622 0.000003142 22 6 0.000000430 -0.000002141 -0.000001617 23 6 -0.000000169 0.000000841 0.000000221 24 6 0.000000049 -0.000000358 -0.000001147 25 6 -0.000000047 0.000000157 0.000003907 26 6 0.000000130 -0.000001040 -0.000001336 27 6 -0.000000151 0.000000833 -0.000000634 28 6 0.000000133 -0.000000525 -0.000000974 29 6 -0.000000431 0.000001419 -0.000000642 30 6 -0.000000204 0.000000735 -0.000000738 31 6 0.000000060 0.000001406 -0.000000737 32 1 0.000000248 -0.000001022 -0.000001527 33 1 0.000000143 -0.000001117 0.000001096 34 1 0.000000335 -0.000001870 0.000000759 35 1 -0.000000212 0.000001555 -0.000001858 36 1 -0.000000139 0.000001195 -0.000002103 37 1 0.000000008 0.000000524 -0.000003079 38 1 -0.000000233 0.000001154 0.000001376 39 1 -0.000000430 0.000002228 0.000000604 40 1 0.000000198 -0.000001084 -0.000000262 41 1 -0.000000521 0.000002714 0.000000646 42 1 0.000000286 -0.000002227 0.000002832 43 1 0.000000547 -0.000002896 -0.000001736 44 1 -0.000000344 0.000000972 0.000004706 45 1 0.000000426 -0.000001968 -0.000001654 46 1 -0.000000209 0.000001387 -0.000000545 47 1 0.000000264 -0.000000984 -0.000001345 48 1 -0.000000395 0.000002398 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004706 RMS 0.000001283 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 0.000000044 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 46 Trust test= 0.00D+00 RLast= 1.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00263 0.00286 0.00346 0.00512 Eigenvalues --- 0.00604 0.00975 0.01313 0.01454 0.01495 Eigenvalues --- 0.01796 0.01906 0.01958 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02161 0.02164 0.02173 Eigenvalues --- 0.02176 0.02192 0.02202 0.02213 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02284 0.02464 Eigenvalues --- 0.02506 0.02637 0.02750 0.02908 0.03898 Eigenvalues --- 0.04802 0.04945 0.05449 0.05598 0.05685 Eigenvalues --- 0.05749 0.05833 0.06188 0.06638 0.06992 Eigenvalues --- 0.07378 0.08183 0.08478 0.09312 0.12411 Eigenvalues --- 0.14615 0.14815 0.15563 0.15962 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16012 Eigenvalues --- 0.16036 0.16079 0.16158 0.16818 0.17303 Eigenvalues --- 0.17811 0.18900 0.19813 0.21905 0.22062 Eigenvalues --- 0.22652 0.22727 0.23327 0.23839 0.24071 Eigenvalues --- 0.24187 0.24624 0.24754 0.24882 0.25006 Eigenvalues --- 0.25053 0.25749 0.25834 0.26173 0.26838 Eigenvalues --- 0.27599 0.28267 0.29183 0.29637 0.30807 Eigenvalues --- 0.32333 0.32786 0.33584 0.34437 0.34481 Eigenvalues --- 0.34490 0.34545 0.34812 0.34948 0.35279 Eigenvalues --- 0.35396 0.35419 0.35473 0.35482 0.35541 Eigenvalues --- 0.35554 0.35635 0.35650 0.35977 0.36031 Eigenvalues --- 0.36243 0.41283 0.41766 0.42340 0.42382 Eigenvalues --- 0.42895 0.44216 0.44928 0.45629 0.46275 Eigenvalues --- 0.46658 0.46678 0.47399 0.47444 0.47587 Eigenvalues --- 0.47934 0.48738 0.48948 0.49947 0.52128 Eigenvalues --- 0.53152 0.53887 0.55782 0.56733 0.61111 Eigenvalues --- 0.63326 0.66215 1.26260 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 46 45 44 43 42 41 40 39 38 37 RFO step: Lambda=-2.22068443D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.32224073D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 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0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000273 0.000006 NO RMS Displacement 0.000043 0.000004 NO Predicted change in Energy=-1.222957D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747690 -1.720622 2.572111 2 9 0 -3.568659 -1.110784 1.745522 3 9 0 -7.012490 -1.111365 -1.421955 4 8 0 -0.870883 0.268612 -1.268153 5 7 0 -2.116359 2.042196 0.709444 6 7 0 1.546299 -1.023610 0.239126 7 7 0 -1.807968 2.736001 -0.408265 8 7 0 -3.470188 3.763724 0.716455 9 7 0 8.641666 0.969571 -1.663899 10 6 0 -1.557700 -0.217223 -0.142864 11 6 0 -0.888942 -1.569587 0.262728 12 6 0 -1.426295 0.804072 1.011933 13 6 0 -3.036613 -0.461811 -0.473751 14 6 0 -0.805625 -2.526573 -0.929599 15 6 0 0.475062 -1.390108 0.874451 16 6 0 -3.968621 -0.892775 0.471577 17 6 0 -3.517907 -0.263997 -1.770257 18 6 0 2.648255 -0.974225 1.063727 19 6 0 -5.305127 -1.117963 0.185348 20 6 0 -4.850784 -0.476834 -2.109080 21 6 0 -3.108887 2.666783 1.363141 22 6 0 2.400794 -1.320566 2.369771 23 6 0 -5.723953 -0.900672 -1.119181 24 6 0 3.942804 -0.566297 0.498535 25 6 0 -2.650055 3.756349 -0.359992 26 6 0 5.123691 -0.597688 1.256096 27 6 0 4.007698 -0.131769 -0.833825 28 6 0 6.332093 -0.203634 0.705821 29 6 0 5.211375 0.263993 -1.395388 30 6 0 6.383505 0.231347 -0.627057 31 6 0 7.628222 0.638205 -1.199029 32 1 0 -1.532970 -2.012627 1.028634 33 1 0 -0.366498 1.026393 1.160713 34 1 0 -1.844466 0.412602 1.939183 35 1 0 -0.148434 -2.116444 -1.697682 36 1 0 -1.795885 -2.689943 -1.362444 37 1 0 -0.407207 -3.492175 -0.607340 38 1 0 -1.058946 1.225531 -1.330628 39 1 0 -2.811919 0.059092 -2.526917 40 1 0 -5.991244 -1.450678 0.954972 41 1 0 -5.211362 -0.319946 -3.119386 42 1 0 -3.524088 2.297229 2.290478 43 1 0 3.083836 -1.358066 3.206297 44 1 0 -2.663311 4.517484 -1.128069 45 1 0 5.106096 -0.938973 2.285887 46 1 0 3.095986 -0.108512 -1.420083 47 1 0 7.239273 -0.232810 1.299890 48 1 0 5.250637 0.599909 -2.426219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436893 0.000000 3 F 8.748951 4.678983 0.000000 4 O 4.617841 4.273519 6.296612 0.000000 5 N 5.082431 3.622695 6.201605 2.933888 0.000000 6 N 2.562503 5.332882 8.718931 3.128018 4.799524 7 N 5.939319 4.747272 6.551095 2.775886 1.351201 8 N 7.163239 4.982921 6.394309 4.786529 2.190105 9 N 9.353918 12.846948 15.793714 9.546547 11.068802 10 C 3.866021 2.899726 5.673649 1.405001 2.478609 11 C 2.834541 3.096783 6.367571 2.392257 3.840714 12 C 3.678919 2.965561 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918368 14 C 3.914628 4.098181 6.385170 2.816369 5.027737 15 C 1.750889 4.145898 7.836747 3.025503 4.303882 16 C 5.228878 1.352935 3.591432 3.737841 3.478722 17 C 6.258852 3.616673 3.612679 2.746364 3.664940 18 C 2.538598 6.255679 9.976343 4.400755 5.650298 19 C 6.534250 2.334420 2.344899 4.868036 4.519903 20 C 7.402936 4.111410 2.355364 4.135512 4.665476 21 C 5.965242 3.824607 6.104857 4.205186 1.342587 22 C 1.712817 6.005670 10.150412 5.144303 5.871076 23 C 7.495339 3.591094 1.340295 4.994167 5.001907 24 C 3.980068 7.633710 11.135702 5.195175 6.600165 25 C 7.080897 5.382007 6.622178 4.019268 2.089699 26 C 4.705557 8.721225 12.438759 6.561801 7.725681 27 C 4.975189 8.063044 11.079261 4.914214 6.679212 28 C 6.080284 9.996439 13.543607 7.483479 8.741860 29 C 6.293189 9.425727 12.301024 6.083591 7.828666 30 C 6.768107 10.318722 13.486564 7.282757 8.792787 31 C 8.193124 11.708949 14.746563 8.507418 10.028475 32 H 2.769296 2.339076 6.069826 3.304185 4.108992 33 H 3.283222 3.894017 7.443749 2.593844 2.073045 34 H 3.416213 2.308907 6.350448 3.354937 2.059554 35 H 4.380735 4.956304 6.942728 2.528818 5.192424 36 H 4.784358 3.911000 5.450542 3.101220 5.175767 37 H 3.818519 4.604537 7.068353 3.846451 5.940066 38 H 5.212977 4.606488 6.396414 0.977224 2.438639 39 H 6.468252 4.493885 4.498411 2.322931 3.858826 40 H 6.935506 2.570878 2.609187 5.840919 5.222565 41 H 8.358548 5.195308 2.598399 4.755335 5.460649 42 H 5.871161 3.451597 6.129406 4.880434 2.132232 43 H 2.447696 6.815475 11.109337 6.189231 6.696124 44 H 8.015000 6.383932 7.119386 4.613603 3.130920 45 H 4.437185 8.693268 12.674302 7.057885 7.970972 46 H 4.904183 7.446013 10.158101 3.987651 6.027353 47 H 6.780323 10.852688 14.535923 8.521790 9.646353 48 H 7.116509 9.905043 12.422611 6.238901 8.135429 6 7 8 9 10 6 N 0.000000 7 N 5.079852 0.000000 8 N 6.950651 2.254814 0.000000 9 N 7.611735 10.672007 12.655844 0.000000 10 C 3.229704 2.975669 4.499331 10.380226 0.000000 11 C 2.495806 4.453418 5.942466 10.049462 1.562252 12 C 3.574069 2.427959 3.608926 10.418796 1.547212 13 C 4.671927 3.426348 4.411317 11.825714 1.535088 14 C 3.025948 5.382487 7.026893 10.100174 2.552972 15 C 1.298271 4.886958 6.492452 8.871568 2.557872 16 C 5.521367 4.313996 4.689497 12.924702 2.578071 17 C 5.500983 3.711995 4.733767 12.222448 2.548138 18 C 1.377212 5.982513 7.746232 6.865804 4.440606 19 C 6.852287 5.237895 5.242132 14.222888 3.868109 20 C 6.836352 4.740656 5.279396 13.577057 3.844191 21 C 6.045922 2.198878 1.323639 12.252306 3.604403 22 C 2.314734 6.472009 7.940522 7.775841 4.816677 23 C 7.397072 5.391265 5.495962 14.497087 4.333354 24 C 2.453501 6.693193 8.587725 5.395768 5.548765 25 C 6.388766 1.323839 1.353296 11.703387 4.126700 26 C 3.743444 7.869655 9.652351 4.833096 6.836873 27 C 2.829326 6.498243 8.573039 4.834836 5.608777 28 C 4.877909 8.726009 10.574723 3.510856 7.935319 29 C 4.214539 7.507090 9.595704 3.512383 6.900780 30 C 5.071859 8.568628 10.553577 2.592162 7.968588 31 C 6.466816 9.698852 11.688142 1.163175 9.285925 32 H 3.329171 4.968880 6.100532 10.939217 2.143943 33 H 2.951378 2.731719 4.162119 9.440798 2.159828 34 H 4.055883 3.303033 3.920211 11.101864 2.194045 35 H 2.796002 5.287993 7.172062 9.316141 2.830288 36 H 4.063482 5.509217 6.983905 11.064600 2.767391 37 H 3.259831 6.386857 7.986385 10.144239 3.502097 38 H 3.782865 1.921798 4.055497 9.709709 1.934187 39 H 5.274211 3.558434 4.967603 11.522083 2.707974 40 H 7.583494 6.073426 5.796775 15.061147 4.731064 41 H 7.578966 5.317150 5.867002 13.988841 4.713754 42 H 6.398816 3.228127 2.151990 12.861001 4.013764 43 H 3.358569 7.331861 8.682584 7.747656 5.836288 44 H 7.091809 2.103190 2.149762 11.860746 4.960892 45 H 4.107134 8.280590 9.906116 5.634146 7.129231 46 H 2.447838 5.758802 7.916670 5.654756 4.826998 47 H 5.844702 9.673893 11.445752 3.492344 8.914512 48 H 4.843758 7.645843 9.794841 3.495263 7.227369 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073817 0.000000 15 C 1.505631 2.906627 3.874435 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825851 4.489540 17 C 3.570581 3.640905 1.397033 3.630762 4.920001 18 C 3.675299 4.446008 5.911357 4.279301 2.220710 19 C 4.439892 4.407131 2.451755 4.844875 5.827479 20 C 4.745079 4.807137 2.442487 4.685715 6.172533 21 C 4.907738 2.534592 3.628704 6.126387 5.435243 22 C 3.914589 4.583058 6.195844 4.756198 2.439111 23 C 5.072913 5.090939 2.798387 5.183575 6.530077 24 C 4.940442 5.564954 7.047590 5.331963 3.584022 25 C 5.644013 3.477888 4.237362 6.572783 6.146236 26 C 6.171153 6.702751 8.342746 6.607167 4.731103 27 C 5.219849 5.814713 7.061225 5.377019 4.120817 28 C 7.362439 7.829544 9.446201 7.682295 5.978375 29 C 6.582190 7.081352 8.330998 6.648948 5.506440 30 C 7.544771 8.000455 9.446830 7.705923 6.308197 31 C 8.919258 9.322024 10.745919 9.012113 7.718878 32 H 1.094381 2.818767 2.631185 2.151243 2.107960 33 H 2.796147 1.093038 3.466373 4.145577 2.574810 34 H 2.766334 1.089913 2.829852 4.236490 3.124680 35 H 2.165782 4.183820 3.546463 1.090898 2.744481 36 H 2.172309 4.240566 2.700695 1.093005 3.442451 37 H 2.164586 4.703012 4.014316 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781969 3.749283 39 H 3.759329 3.872778 2.130098 3.641745 4.947093 40 H 5.150420 5.091749 3.427674 5.621370 6.467091 41 H 5.628819 5.714712 3.427687 5.392114 7.030746 42 H 5.099807 2.874880 3.935847 6.405311 5.620924 43 H 4.948970 5.461808 7.197633 5.796460 3.499176 44 H 6.491158 4.460857 5.035957 7.287601 6.982772 45 H 6.358563 6.879920 8.610866 6.914352 4.862320 46 H 4.565769 5.215222 6.215235 4.616293 3.711687 47 H 8.302443 8.732131 10.430345 8.657503 6.875674 48 H 7.044968 7.512921 8.580087 6.978042 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643819 6.823302 0.000000 19 C 1.385238 2.783487 8.003031 0.000000 20 C 2.758805 1.391640 8.157800 2.425257 0.000000 21 C 3.768883 4.309867 6.818451 4.531552 4.997284 22 C 6.660000 7.299808 1.373659 8.012115 8.564892 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918205 7.803911 1.470274 9.269663 9.172506 25 C 4.903516 4.348011 7.244128 5.577250 5.081570 26 C 9.130865 9.162281 2.511289 10.496545 10.527544 27 C 8.118181 7.584795 2.481636 9.420191 8.956453 28 C 10.326398 10.156629 3.780551 11.684682 11.534949 29 C 9.439068 8.753266 3.761651 10.724055 10.114605 30 C 10.470777 9.979491 4.273669 11.794268 11.353729 31 C 11.816158 11.197163 5.702637 13.125248 12.561732 32 H 2.738024 3.851165 4.308382 3.967458 4.817862 33 H 4.139252 4.493003 3.619478 5.471715 5.749788 34 H 2.893080 4.125305 4.782704 4.170701 5.120301 35 H 4.560360 3.845800 4.092861 5.579808 4.996966 36 H 3.363663 3.002813 5.346062 4.145065 3.845481 37 H 4.539231 4.631411 4.297486 5.500442 5.576100 38 H 4.025093 2.908343 4.931046 5.081359 4.228720 39 H 3.351861 1.084131 6.616191 3.867548 2.149133 40 H 2.153121 3.866843 8.653311 1.083410 3.411368 41 H 3.842857 2.165887 8.927491 3.401013 1.084135 42 H 3.698937 4.800988 7.092613 4.389443 5.367649 43 H 7.578413 8.339430 2.219835 8.919556 9.591037 44 H 5.790820 4.899520 7.948307 6.361016 5.539912 45 H 9.254423 9.554126 2.745159 10.622517 10.893520 46 H 7.355415 6.624982 2.668190 8.612497 7.985082 47 H 11.257822 11.186765 4.656492 12.624883 12.563841 48 H 9.778550 8.835382 4.629256 11.008884 10.163595 21 22 23 24 25 21 C 0.000000 22 C 6.875234 0.000000 23 C 5.072201 8.852153 0.000000 24 C 7.805556 2.539338 9.806886 0.000000 25 C 2.089705 7.664055 5.631435 7.930203 0.000000 26 C 8.856838 3.029355 11.108786 1.403345 9.055413 27 C 7.956402 3.776030 9.766149 1.402929 7.724483 28 C 9.889564 4.412638 12.213302 2.425530 9.874026 29 C 9.088985 4.958489 11.000642 2.426026 8.664333 30 C 9.999887 5.220287 12.170217 2.803608 9.700627 31 C 11.223429 6.625641 13.440799 4.232594 10.773568 32 H 4.948968 4.213324 4.838790 5.688320 6.037983 33 H 3.201961 3.824650 6.133011 4.641683 3.870379 34 H 2.648002 4.605596 5.111624 6.043691 4.137127 35 H 6.404075 4.865815 5.735781 4.895360 6.522056 36 H 6.152016 5.780722 4.323238 6.395754 6.579452 37 H 7.008183 4.632920 5.936806 5.357828 7.591617 38 H 3.679111 5.669689 5.131056 5.619074 3.143056 39 H 4.692632 7.283776 3.373841 7.427703 4.288528 40 H 5.042625 8.511457 2.162420 9.983776 6.325014 41 H 5.782213 9.438061 2.144950 9.846258 5.548939 42 H 1.081164 6.942547 5.166406 8.195445 3.149278 43 H 7.612256 1.080614 9.823243 2.949016 8.470723 44 H 3.135245 8.483093 6.222862 8.493022 1.081409 45 H 9.018807 2.733369 11.352793 2.164893 9.444819 46 H 7.345002 4.039228 8.860552 2.146571 7.005565 47 H 10.746909 5.073336 13.203908 3.408825 10.792006 48 H 9.408127 5.900114 11.153551 3.409494 8.755189 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718568 3.719467 2.452977 2.453516 1.428987 32 H 6.809180 6.140471 8.076874 7.519646 8.393290 33 H 5.726160 4.945008 6.825761 6.182845 7.027856 34 H 7.074073 6.498748 8.291987 7.805533 8.620786 35 H 6.231110 4.686001 7.171673 5.872428 7.023146 36 H 7.688616 6.364375 8.747770 7.604506 8.716487 37 H 6.514697 5.552928 7.612953 6.804284 7.744596 38 H 6.945522 5.268772 7.798532 6.343948 7.541452 39 H 8.815694 7.029236 9.702195 8.105282 9.391218 40 H 11.151684 10.242956 12.388779 11.574237 12.588346 41 H 11.226545 9.500013 12.161295 10.580482 11.872513 42 H 9.177940 8.508178 10.291247 9.696803 10.532820 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.616997 8.136614 10.323245 8.954011 10.023316 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344736 3.257875 0.000000 34 H 9.981538 2.609188 1.779648 0.000000 35 H 8.265175 3.059496 4.253869 4.743352 0.000000 36 H 9.995852 2.499027 4.713876 4.530881 1.776339 37 H 9.054184 2.476452 4.852332 4.878296 1.774386 38 H 8.707994 4.034413 2.593439 3.459706 3.483182 39 H 10.540171 4.309254 4.529280 4.583338 3.537618 40 H 13.946075 4.494154 6.149470 4.651479 6.451221 41 H 13.017708 5.796706 6.603377 6.120599 5.557147 42 H 11.802671 4.912398 3.586331 2.548796 6.839662 43 H 6.636524 5.146413 4.666354 5.387857 5.922137 44 H 10.998613 6.969317 4.764618 5.189277 7.117448 45 H 4.581839 6.841829 5.922665 7.089237 6.698159 46 H 4.598653 5.572173 4.465123 5.997025 3.825586 47 H 2.674798 8.955087 7.710559 9.129051 8.192174 48 H 2.675887 8.048520 6.678336 8.332605 6.087635 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984348 4.817122 0.000000 39 H 3.153651 4.698821 2.421694 0.000000 40 H 4.950478 6.147357 6.059177 4.950865 0.000000 41 H 4.513226 6.281188 4.778149 2.500402 4.299670 42 H 6.418910 7.185367 4.509753 5.359453 4.681586 43 H 6.816081 5.593355 6.664931 8.344939 9.350621 44 H 7.263219 8.337613 3.667692 4.675053 7.143749 45 H 8.000847 6.729495 7.468066 9.319559 11.188572 46 H 5.531502 4.937822 4.364761 6.013030 9.487890 47 H 9.734455 8.528167 8.826484 10.759002 13.290928 48 H 7.849090 7.215585 6.434482 8.081301 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242045 0.000000 43 H 10.483428 7.606876 0.000000 44 H 5.818817 4.166165 9.291852 0.000000 45 H 11.664052 9.217001 2.261047 10.089187 0.000000 46 H 8.482002 7.961234 4.792174 7.392876 4.297025 47 H 13.211960 11.101005 4.708317 11.248175 2.453834 48 H 10.525209 10.105638 6.344599 8.925422 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740323 0.0625456 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802475556 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A*A^-1 deviation from orthogonality is 2.39D-15 for 3038 2462. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 374. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2405 722. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000343 -0.000002384 -0.000001600 2 9 0.000000318 -0.000001763 -0.000000328 3 9 -0.000000171 0.000001079 0.000000230 4 8 -0.000000121 0.000001006 0.000000456 5 7 -0.000000089 -0.000000784 0.000002593 6 7 -0.000000234 -0.000000282 -0.000000994 7 7 0.000000135 0.000000402 0.000002534 8 7 0.000000131 -0.000001156 0.000004210 9 7 -0.000000389 0.000001754 -0.000000442 10 6 0.000000039 0.000000045 0.000000141 11 6 0.000000239 -0.000000419 -0.000001119 12 6 0.000000271 -0.000001173 0.000001014 13 6 0.000000021 0.000000376 0.000000107 14 6 -0.000000079 0.000000820 -0.000002136 15 6 0.000000480 -0.000000628 -0.000001457 16 6 0.000000053 -0.000000592 0.000000095 17 6 -0.000000419 0.000001526 0.000000261 18 6 0.000000003 -0.000000917 -0.000001571 19 6 -0.000000016 -0.000000370 -0.000000110 20 6 -0.000000332 0.000001781 0.000000500 21 6 -0.000000146 -0.000000953 0.000002962 22 6 0.000000453 -0.000002147 -0.000001367 23 6 -0.000000115 0.000000869 0.000000165 24 6 0.000000245 -0.000000355 -0.000001005 25 6 -0.000000386 0.000000327 0.000004291 26 6 0.000000406 -0.000001000 -0.000001309 27 6 -0.000000134 0.000000951 -0.000000884 28 6 0.000000077 -0.000000455 -0.000001330 29 6 -0.000000038 0.000001468 -0.000000464 30 6 -0.000000068 0.000000769 -0.000000794 31 6 -0.000000396 0.000001262 -0.000000514 32 1 0.000000233 -0.000000995 -0.000001522 33 1 0.000000216 -0.000001097 0.000001091 34 1 0.000000275 -0.000001853 0.000000775 35 1 -0.000000234 0.000001535 -0.000001851 36 1 -0.000000149 0.000001184 -0.000002119 37 1 -0.000000017 0.000000554 -0.000003093 38 1 -0.000000336 0.000001273 0.000001445 39 1 -0.000000419 0.000002249 0.000000620 40 1 0.000000218 -0.000001092 -0.000000239 41 1 -0.000000500 0.000002708 0.000000674 42 1 0.000000384 -0.000002230 0.000002700 43 1 0.000000668 -0.000002925 -0.000001600 44 1 -0.000000296 0.000000891 0.000004729 45 1 0.000000395 -0.000002007 -0.000001639 46 1 -0.000000255 0.000001396 -0.000000539 47 1 0.000000194 -0.000001029 -0.000001342 48 1 -0.000000459 0.000002380 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004729 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000070 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 47 DE= 3.14D-11 DEPred=-1.22D-11 R=-2.57D+00 Trust test=-2.57D+00 RLast= 1.55D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00082 0.00236 0.00269 0.00351 0.00521 Eigenvalues --- 0.00608 0.00975 0.01322 0.01468 0.01494 Eigenvalues --- 0.01796 0.01906 0.01965 0.02051 0.02063 Eigenvalues --- 0.02125 0.02133 0.02157 0.02162 0.02175 Eigenvalues --- 0.02177 0.02191 0.02202 0.02212 0.02231 Eigenvalues --- 0.02240 0.02261 0.02269 0.02284 0.02462 Eigenvalues --- 0.02506 0.02636 0.02733 0.02910 0.03892 Eigenvalues --- 0.04844 0.04935 0.05447 0.05599 0.05686 Eigenvalues --- 0.05742 0.05831 0.06171 0.06635 0.06989 Eigenvalues --- 0.07388 0.08185 0.08480 0.09311 0.12442 Eigenvalues --- 0.14571 0.14861 0.15560 0.15962 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16012 Eigenvalues --- 0.16048 0.16081 0.16159 0.16826 0.17359 Eigenvalues --- 0.17795 0.18903 0.19891 0.21874 0.22049 Eigenvalues --- 0.22674 0.22738 0.23329 0.23824 0.24080 Eigenvalues --- 0.24224 0.24625 0.24775 0.24882 0.25009 Eigenvalues --- 0.25055 0.25748 0.25842 0.26139 0.26864 Eigenvalues --- 0.27619 0.28256 0.29163 0.29622 0.30876 Eigenvalues --- 0.32257 0.32887 0.33754 0.34437 0.34485 Eigenvalues --- 0.34497 0.34545 0.34812 0.34991 0.35304 Eigenvalues --- 0.35396 0.35424 0.35470 0.35494 0.35532 Eigenvalues --- 0.35557 0.35632 0.35710 0.35972 0.36074 Eigenvalues --- 0.36374 0.41260 0.41793 0.42377 0.42469 Eigenvalues --- 0.42898 0.44164 0.44963 0.45630 0.46257 Eigenvalues --- 0.46668 0.46697 0.47378 0.47469 0.47601 Eigenvalues --- 0.47924 0.48758 0.49077 0.49908 0.52392 Eigenvalues --- 0.53158 0.54007 0.55784 0.56722 0.61165 Eigenvalues --- 0.63491 0.66404 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 47 46 45 44 43 42 41 40 39 38 RFO step: Lambda=-4.55223970D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43134 0.56866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 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1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19240 -0.00000 -0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 -0.00000 0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 -0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 -0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 -0.00000 0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 -0.00000 0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 -0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 -0.00000 0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92777 0.00000 0.00000 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2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09949 -0.00000 -0.00000 0.00000 0.00000 2.09949 A77 2.09204 0.00000 0.00000 -0.00000 0.00000 2.09204 A78 2.09144 -0.00000 -0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 -0.00000 -0.00000 0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D2 3.12112 -0.00000 -0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 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0.00000 0.00000 -3.07199 D43 1.12663 0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 -0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 -0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 -0.00000 -0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 -0.00000 0.00000 0.00000 0.05352 D50 1.12909 -0.00000 -0.00000 0.00000 -0.00000 1.12909 D51 -2.00633 -0.00000 -0.00000 0.00000 -0.00000 -2.00633 D52 -0.98340 -0.00000 -0.00000 0.00000 -0.00000 -0.98340 D53 2.16437 -0.00000 -0.00000 0.00000 -0.00000 2.16437 D54 1.12674 0.00000 -0.00000 0.00000 -0.00000 1.12674 D55 -0.97579 0.00000 -0.00000 0.00000 -0.00000 -0.97579 D56 -3.06491 0.00000 -0.00000 0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 -0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 -0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 -0.00000 0.00000 0.00000 1.02073 D60 -3.11795 -0.00000 -0.00000 0.00000 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-0.00000 0.00310 D79 0.00216 -0.00000 -0.00000 0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13585 -0.00000 0.00001 -0.00000 0.00000 -3.13584 D87 3.13892 0.00000 -0.00000 -0.00000 -0.00000 3.13891 D88 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D89 -3.05099 0.00000 0.00004 0.00000 0.00004 -3.05095 D90 0.09120 0.00000 0.00004 0.00000 0.00004 0.09124 D91 0.09485 0.00000 0.00004 0.00000 0.00004 0.09490 D92 -3.04614 0.00000 0.00004 0.00000 0.00004 -3.04610 D93 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D96 -3.13993 0.00000 -0.00000 0.00000 -0.00000 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0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000160 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.435350D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720602 2.572122 2 9 0 -3.568664 -1.110780 1.745523 3 9 0 -7.012483 -1.111376 -1.421966 4 8 0 -0.870880 0.268613 -1.268147 5 7 0 -2.116367 2.042200 0.709441 6 7 0 1.546300 -1.023606 0.239131 7 7 0 -1.807970 2.736005 -0.408267 8 7 0 -3.470205 3.763720 0.716439 9 7 0 8.641668 0.969560 -1.663908 10 6 0 -1.557700 -0.217220 -0.142859 11 6 0 -0.888940 -1.569582 0.262739 12 6 0 -1.426300 0.804078 1.011935 13 6 0 -3.036612 -0.461812 -0.473750 14 6 0 -0.805623 -2.526574 -0.929583 15 6 0 0.475064 -1.390098 0.874460 16 6 0 -3.968622 -0.892775 0.471576 17 6 0 -3.517902 -0.264002 -1.770258 18 6 0 2.648258 -0.974219 1.063731 19 6 0 -5.305126 -1.117966 0.185343 20 6 0 -4.850777 -0.476842 -2.109085 21 6 0 -3.108904 2.666782 1.363129 22 6 0 2.400798 -1.320551 2.369777 23 6 0 -5.723948 -0.900679 -1.119188 24 6 0 3.942807 -0.566296 0.498535 25 6 0 -2.650064 3.756347 -0.360001 26 6 0 5.123703 -0.597733 1.256080 27 6 0 4.007691 -0.131726 -0.833812 28 6 0 6.332104 -0.203682 0.705803 29 6 0 5.211368 0.264033 -1.395377 30 6 0 6.383507 0.231342 -0.627062 31 6 0 7.628224 0.638197 -1.199036 32 1 0 -1.532968 -2.012619 1.028647 33 1 0 -0.366504 1.026402 1.160718 34 1 0 -1.844473 0.412609 1.939186 35 1 0 -0.148432 -2.116447 -1.697669 36 1 0 -1.795883 -2.689947 -1.362427 37 1 0 -0.407203 -3.492174 -0.607320 38 1 0 -1.058944 1.225532 -1.330625 39 1 0 -2.811912 0.059086 -2.526917 40 1 0 -5.991245 -1.450681 0.954965 41 1 0 -5.211351 -0.319958 -3.119393 42 1 0 -3.524110 2.297227 2.290464 43 1 0 3.083841 -1.358044 3.206303 44 1 0 -2.663318 4.517481 -1.128080 45 1 0 5.106114 -0.939056 2.285858 46 1 0 3.095973 -0.108436 -1.420059 47 1 0 7.239292 -0.232895 1.299859 48 1 0 5.250623 0.599981 -2.426198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748956 4.678983 0.000000 4 O 4.617837 4.273519 6.296612 0.000000 5 N 5.082430 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332886 8.718929 3.128015 4.799530 7 N 5.939316 4.747273 6.551098 2.775888 1.351201 8 N 7.163241 4.982916 6.394300 4.786527 2.190105 9 N 9.353916 12.846954 15.793710 9.546545 11.068814 10 C 3.866020 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678918 2.965561 6.387353 2.407070 1.449358 13 C 5.018252 2.372638 4.138672 2.419706 2.918367 14 C 3.914629 4.098178 6.385166 2.816372 5.027737 15 C 1.750889 4.145902 7.836748 3.025500 4.303883 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258854 3.616673 3.612679 2.746364 3.664939 18 C 2.538598 6.255686 9.976343 4.400752 5.650305 19 C 6.534257 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665475 21 C 5.965244 3.824601 6.104848 4.205185 1.342587 22 C 1.712817 6.005679 10.150416 5.144299 5.871081 23 C 7.495344 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633717 11.135700 5.195173 6.600175 25 C 7.080895 5.382006 6.622176 4.019268 2.089699 26 C 4.705557 8.721239 12.438761 6.561806 7.725714 27 C 4.975188 8.063043 11.079254 4.914201 6.679196 28 C 6.080283 9.996452 13.543609 7.483484 8.741891 29 C 6.293189 9.425727 12.301016 6.083581 7.828655 30 C 6.768106 10.318729 13.486561 7.282755 8.792798 31 C 8.193123 11.708956 14.746559 8.507417 10.028487 32 H 2.769296 2.339077 6.069830 3.304185 4.108990 33 H 3.283219 3.894018 7.443749 2.593844 2.073045 34 H 3.416215 2.308908 6.350449 3.354937 2.059554 35 H 4.380735 4.956301 6.942721 2.528820 5.192426 36 H 4.784358 3.910994 5.450537 3.101224 5.175766 37 H 3.818520 4.604534 7.068350 3.846453 5.940066 38 H 5.212972 4.606488 6.396414 0.977224 2.438639 39 H 6.468251 4.493885 4.498411 2.322931 3.858825 40 H 6.935513 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460649 42 H 5.871166 3.451588 6.129394 4.880432 2.132232 43 H 2.447697 6.815485 11.109342 6.189227 6.696128 44 H 8.014997 6.383931 7.119385 4.613603 3.130920 45 H 4.437183 8.693287 12.674307 7.057895 7.971023 46 H 4.904183 7.446005 10.158090 3.987627 6.027312 47 H 6.780323 10.852705 14.535926 8.521799 9.646398 48 H 7.116508 9.905038 12.422600 6.238885 8.135402 6 7 8 9 10 6 N 0.000000 7 N 5.079855 0.000000 8 N 6.950658 2.254814 0.000000 9 N 7.611735 10.672015 12.655862 0.000000 10 C 3.229705 2.975670 4.499328 10.380228 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574074 2.427959 3.608926 10.418805 1.547212 13 C 4.671926 3.426350 4.411311 11.825714 1.535088 14 C 3.025946 5.382490 7.026890 10.100172 2.552973 15 C 1.298271 4.886958 6.492454 8.871568 2.557872 16 C 5.521369 4.313998 4.689490 12.924704 2.578071 17 C 5.500980 3.711998 4.733760 12.222443 2.548138 18 C 1.377212 5.982517 7.746242 6.865803 4.440607 19 C 6.852288 5.237897 5.242123 14.222889 3.868109 20 C 6.836349 4.740658 5.279387 13.577051 3.844191 21 C 6.045929 2.198878 1.323639 12.252324 3.604400 22 C 2.314734 6.472009 7.940530 7.775839 4.816678 23 C 7.397071 5.391267 5.495953 14.497083 4.333354 24 C 2.453501 6.693199 8.587739 5.395767 5.548767 25 C 6.388770 1.323839 1.353296 11.703399 4.126700 26 C 3.743442 7.869685 9.652396 4.833096 6.836882 27 C 2.829329 6.498222 8.573022 4.834835 5.608770 28 C 4.877907 8.726037 10.574765 3.510856 7.935328 29 C 4.214541 7.507073 9.595692 3.512382 6.900775 30 C 5.071859 8.568635 10.553593 2.592162 7.968590 31 C 6.466816 9.698859 11.688159 1.163175 9.285927 32 H 3.329170 4.968880 6.100528 10.939216 2.143943 33 H 2.951386 2.731717 4.162121 9.440810 2.159829 34 H 4.055890 3.303033 3.920211 11.101875 2.194045 35 H 2.796000 5.287997 7.172061 9.316138 2.830288 36 H 4.063480 5.509221 6.983899 11.064598 2.767391 37 H 3.259828 6.386859 7.986382 10.144235 3.502097 38 H 3.782863 1.921799 4.055496 9.709710 1.934187 39 H 5.274207 3.558436 4.967597 11.522076 2.707974 40 H 7.583495 6.073428 5.796767 15.061149 4.731064 41 H 7.578962 5.317152 5.866993 13.988832 4.713754 42 H 6.398825 3.228127 2.151990 12.861022 4.013761 43 H 3.358569 7.331859 8.682592 7.747653 5.836288 44 H 7.091812 2.103190 2.149762 11.860757 4.960892 45 H 4.107130 8.280637 9.906182 5.634146 7.129245 46 H 2.447843 5.758752 7.916622 5.654756 4.826981 47 H 5.844700 9.673934 11.445813 3.492344 8.914524 48 H 4.843762 7.645808 9.794807 3.495262 7.227359 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904865 3.073815 0.000000 15 C 1.505631 2.906629 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825848 4.489542 17 C 3.570582 3.640905 1.397033 3.630761 4.920000 18 C 3.675298 4.446015 5.911358 4.279299 2.220710 19 C 4.439893 4.407131 2.451755 4.844870 5.827481 20 C 4.745079 4.807137 2.442487 4.685712 6.172533 21 C 4.907736 2.534592 3.628698 6.126383 5.435245 22 C 3.914589 4.583063 6.195846 4.756197 2.439111 23 C 5.072914 5.090939 2.798387 5.183571 6.530077 24 C 4.940441 5.564963 7.047591 5.331960 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171150 6.702777 8.342752 6.607151 4.731102 27 C 5.219851 5.814703 7.061218 5.377030 4.120819 28 C 7.362437 7.829568 9.446207 7.682283 5.978374 29 C 6.582192 7.081345 8.330992 6.648957 5.506441 30 C 7.544771 8.000464 9.446830 7.705920 6.308196 31 C 8.919258 9.322034 10.745919 9.012111 7.718877 32 H 1.094381 2.818765 2.631187 2.151244 2.107960 33 H 2.796148 1.093038 3.466373 4.145579 2.574812 34 H 2.766333 1.089913 2.829852 4.236490 3.124683 35 H 2.165782 4.183822 3.546460 1.090898 2.744481 36 H 2.172309 4.240565 2.700693 1.093005 3.442451 37 H 2.164586 4.703012 4.014315 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781971 3.749280 39 H 3.759330 3.872777 2.130098 3.641745 4.947091 40 H 5.150420 5.091749 3.427674 5.621366 6.467094 41 H 5.628820 5.714712 3.427687 5.392111 7.030745 42 H 5.099804 2.874880 3.935839 6.405305 5.620927 43 H 4.948970 5.461812 7.197636 5.796459 3.499176 44 H 6.491158 4.460857 5.035956 7.287602 6.982772 45 H 6.358558 6.879959 8.610876 6.914326 4.862316 46 H 4.565774 5.215192 6.215221 4.616320 3.711690 47 H 8.302440 8.732164 10.430354 8.657484 6.875672 48 H 7.044971 7.512903 8.580077 6.978060 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643822 6.823300 0.000000 19 C 1.385238 2.783487 8.003034 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768876 4.309860 6.818463 4.531544 4.997276 22 C 6.660006 7.299808 1.373659 8.012120 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918208 7.803908 1.470274 9.269665 9.172502 25 C 4.903514 4.348009 7.244134 5.577248 5.081568 26 C 9.130874 9.162283 2.511288 10.496552 10.527545 27 C 8.118177 7.584786 2.481637 9.420186 8.956444 28 C 10.326407 10.156630 3.780551 11.684688 11.534949 29 C 9.439064 8.753257 3.761651 10.724051 10.114596 30 C 10.470779 9.979487 4.273669 11.794269 11.353725 31 C 11.816160 11.197159 5.702636 13.125249 12.561726 32 H 2.738026 3.851168 4.308382 3.967461 4.817866 33 H 4.139253 4.493003 3.619486 5.471715 5.749788 34 H 2.893080 4.125305 4.782713 4.170701 5.120301 35 H 4.560356 3.845796 4.092858 5.579802 4.996961 36 H 3.363657 3.002812 5.346059 4.145058 3.845479 37 H 4.539228 4.631410 4.297481 5.500439 5.576098 38 H 4.025093 2.908343 4.931044 5.081359 4.228720 39 H 3.351862 1.084131 6.616186 3.867548 2.149133 40 H 2.153121 3.866843 8.653315 1.083410 3.411368 41 H 3.842857 2.165887 8.927488 3.401013 1.084135 42 H 3.698927 4.800979 7.092627 4.389431 5.367638 43 H 7.578419 8.339430 2.219835 8.919563 9.591039 44 H 5.790819 4.899519 7.948311 6.361014 5.539911 45 H 9.254437 9.554132 2.745158 10.622528 10.893523 46 H 7.355404 6.624966 2.668191 8.612487 7.985068 47 H 11.257834 11.186769 4.656491 12.624893 12.563844 48 H 9.778542 8.835369 4.629256 11.008875 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072192 8.852157 0.000000 24 C 7.805570 2.539338 9.806885 0.000000 25 C 2.089705 7.664059 5.631432 7.930212 0.000000 26 C 8.856880 3.029356 11.108789 1.403345 9.055450 27 C 7.956388 3.776029 9.766142 1.402929 7.724462 28 C 9.889604 4.412638 12.213304 2.425529 9.874063 29 C 9.088976 4.958488 11.000635 2.426025 8.664316 30 C 9.999904 5.220286 12.170215 2.803607 9.700638 31 C 11.223446 6.625640 13.440796 4.232594 10.773580 32 H 4.948963 4.213325 4.838793 5.688320 6.037981 33 H 3.201963 3.824654 6.133011 4.641695 3.870379 34 H 2.648002 4.605604 5.111624 6.043702 4.137127 35 H 6.404073 4.865814 5.735774 4.895357 6.522057 36 H 6.152009 5.780721 4.323232 6.395751 6.579452 37 H 7.008180 4.632918 5.936803 5.357823 7.591617 38 H 3.679110 5.669686 5.131057 5.619073 3.143056 39 H 4.692626 7.283774 3.373841 7.427697 4.288526 40 H 5.042617 8.511464 2.162420 9.983780 6.325012 41 H 5.782206 9.438061 2.144950 9.846253 5.548937 42 H 1.081164 6.942560 5.166394 8.195463 3.149278 43 H 7.612266 1.080614 9.823248 2.949015 8.470725 44 H 3.135245 8.483095 6.222861 8.493029 1.081409 45 H 9.018870 2.733371 11.352800 2.164892 9.444876 46 H 7.344962 4.039227 8.860541 2.146571 7.005513 47 H 10.746966 5.073336 13.203913 3.408825 10.792059 48 H 9.408100 5.900112 11.153541 3.409494 8.755151 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393290 33 H 5.726192 4.944997 6.825790 6.182838 7.027868 34 H 7.074101 6.498741 8.292012 7.805529 8.620797 35 H 6.231094 4.686014 7.171660 5.872438 7.023144 36 H 7.688602 6.364385 8.747758 7.604515 8.716485 37 H 6.514673 5.552945 7.612932 6.804298 7.744592 38 H 6.945535 5.268753 7.798544 6.343933 7.541452 39 H 8.815694 7.029224 9.702194 8.105270 9.391211 40 H 11.151693 10.242953 12.388787 11.574234 12.588348 41 H 11.226543 9.500002 12.161292 10.580470 11.872505 42 H 9.177985 8.508169 10.291290 9.696797 10.532839 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617033 8.136589 10.323281 8.953991 10.023325 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344748 3.257872 0.000000 34 H 9.981549 2.609185 1.779648 0.000000 35 H 8.265173 3.059497 4.253873 4.743352 0.000000 36 H 9.995850 2.499027 4.713877 4.530879 1.776339 37 H 9.054180 2.476453 4.852334 4.878295 1.774386 38 H 8.707994 4.034412 2.593438 3.459705 3.483185 39 H 10.540164 4.309257 4.529280 4.583338 3.537615 40 H 13.946077 4.494156 6.149471 4.651479 6.451215 41 H 13.017700 5.796709 6.603377 6.120599 5.557142 42 H 11.802692 4.912392 3.586334 2.548796 6.839658 43 H 6.636520 5.146414 4.666356 5.387864 5.922136 44 H 10.998623 6.969316 4.764618 5.189277 7.117450 45 H 4.581839 6.841822 5.922712 7.089277 6.698134 46 H 4.598653 5.572178 4.465089 5.997001 3.825617 47 H 2.674798 8.955083 7.710598 9.129085 8.192155 48 H 2.675887 8.048524 6.678317 8.332591 6.087655 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984352 4.817124 0.000000 39 H 3.153654 4.698821 2.421695 0.000000 40 H 4.950470 6.147353 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418901 7.185361 4.509751 5.359446 4.681574 43 H 6.816081 5.593355 6.664926 8.344936 9.350630 44 H 7.263221 8.337614 3.667693 4.675052 7.143748 45 H 8.000823 6.729455 7.468088 9.319562 11.188585 46 H 5.531526 4.937861 4.364723 6.013011 9.487882 47 H 9.734436 8.528137 8.826504 10.759004 13.290939 48 H 7.849107 7.215612 6.434456 8.081286 11.917092 41 42 43 44 45 41 H 0.000000 42 H 6.242034 0.000000 43 H 10.483428 7.606890 0.000000 44 H 5.818816 4.166165 9.291851 0.000000 45 H 11.664052 9.217067 2.261053 10.089244 0.000000 46 H 8.481988 7.961199 4.792170 7.392820 4.297024 47 H 13.211959 11.101064 4.708318 11.248228 2.453834 48 H 10.525194 10.105616 6.344594 8.925378 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740324 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802000030 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A*A^-1 deviation from orthogonality is 2.80D-15 for 1623 966. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1880. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2578 204. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000491 -0.000002388 -0.000001626 2 9 0.000000322 -0.000001748 -0.000000358 3 9 -0.000000198 0.000001083 0.000000222 4 8 -0.000000204 0.000001130 0.000000492 5 7 0.000000091 -0.000000774 0.000002337 6 7 0.000000055 -0.000000192 -0.000001115 7 7 -0.000000141 0.000000347 0.000002882 8 7 0.000000042 -0.000000825 0.000004137 9 7 -0.000000281 0.000001790 -0.000000482 10 6 -0.000000027 0.000000078 0.000000090 11 6 0.000000110 -0.000000309 -0.000001236 12 6 0.000000152 -0.000001038 0.000001064 13 6 -0.000000047 0.000000325 0.000000210 14 6 -0.000000080 0.000000824 -0.000002120 15 6 0.000000189 -0.000000809 -0.000001301 16 6 0.000000104 -0.000000580 -0.000000055 17 6 -0.000000307 0.000001520 0.000000391 18 6 0.000000250 -0.000000936 -0.000001249 19 6 0.000000055 -0.000000354 -0.000000087 20 6 -0.000000342 0.000001789 0.000000450 21 6 0.000000072 -0.000001297 0.000003063 22 6 0.000000426 -0.000002124 -0.000001554 23 6 -0.000000157 0.000000841 0.000000231 24 6 0.000000100 -0.000000360 -0.000001098 25 6 -0.000000200 0.000000235 0.000004037 26 6 0.000000222 -0.000001015 -0.000001327 27 6 -0.000000112 0.000000873 -0.000000719 28 6 0.000000133 -0.000000447 -0.000001232 29 6 -0.000000171 0.000001422 -0.000000522 30 6 -0.000000063 0.000000776 -0.000000820 31 6 -0.000000374 0.000001278 -0.000000532 32 1 0.000000227 -0.000001016 -0.000001516 33 1 0.000000185 -0.000001100 0.000001095 34 1 0.000000300 -0.000001879 0.000000797 35 1 -0.000000222 0.000001549 -0.000001853 36 1 -0.000000146 0.000001189 -0.000002107 37 1 0.000000006 0.000000534 -0.000003086 38 1 -0.000000268 0.000001180 0.000001398 39 1 -0.000000421 0.000002241 0.000000606 40 1 0.000000212 -0.000001087 -0.000000255 41 1 -0.000000508 0.000002713 0.000000663 42 1 0.000000319 -0.000002262 0.000002807 43 1 0.000000575 -0.000002894 -0.000001698 44 1 -0.000000324 0.000000936 0.000004725 45 1 0.000000413 -0.000001972 -0.000001638 46 1 -0.000000237 0.000001382 -0.000000545 47 1 0.000000213 -0.000000997 -0.000001339 48 1 -0.000000432 0.000002370 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004725 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000148 RMS 0.000000022 Search for a local minimum. Step number 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= -5.50D-11 DEPred=-1.44D-11 R= 3.83D+00 Trust test= 3.83D+00 RLast= 8.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00232 0.00281 0.00349 0.00517 Eigenvalues --- 0.00601 0.00977 0.01314 0.01459 0.01497 Eigenvalues --- 0.01797 0.01919 0.01959 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02162 0.02162 0.02175 Eigenvalues --- 0.02177 0.02192 0.02202 0.02214 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02285 0.02467 Eigenvalues --- 0.02506 0.02637 0.02751 0.02907 0.03903 Eigenvalues --- 0.04832 0.04944 0.05446 0.05600 0.05688 Eigenvalues --- 0.05748 0.05834 0.06195 0.06635 0.06981 Eigenvalues --- 0.07387 0.08195 0.08484 0.09313 0.12420 Eigenvalues --- 0.14630 0.14895 0.15625 0.15962 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16047 0.16083 0.16159 0.16821 0.17362 Eigenvalues --- 0.17804 0.18898 0.19804 0.21949 0.22161 Eigenvalues --- 0.22715 0.22793 0.23328 0.23843 0.24074 Eigenvalues --- 0.24277 0.24626 0.24762 0.24882 0.25011 Eigenvalues --- 0.25057 0.25763 0.25838 0.26213 0.26868 Eigenvalues --- 0.27628 0.28310 0.29189 0.29634 0.30869 Eigenvalues --- 0.32402 0.32789 0.33876 0.34434 0.34481 Eigenvalues --- 0.34502 0.34545 0.34811 0.34958 0.35298 Eigenvalues --- 0.35396 0.35422 0.35475 0.35484 0.35541 Eigenvalues --- 0.35555 0.35632 0.35697 0.35991 0.36047 Eigenvalues --- 0.36403 0.41297 0.41850 0.42373 0.42460 Eigenvalues --- 0.42898 0.44448 0.44958 0.45626 0.46257 Eigenvalues --- 0.46651 0.46718 0.47387 0.47470 0.47589 Eigenvalues --- 0.47947 0.48740 0.49097 0.49958 0.52080 Eigenvalues --- 0.53177 0.54029 0.55796 0.56763 0.61158 Eigenvalues --- 0.63357 0.66499 1.26226 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 48 47 46 45 44 43 42 41 40 39 RFO step: Lambda=-1.00892404D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.52582 0.47418 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002195 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 -0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 -0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 -0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000131 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-7.116209D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568669 -1.110791 1.745516 3 9 0 -7.012475 -1.111383 -1.421987 4 8 0 -0.870878 0.268629 -1.268135 5 7 0 -2.116381 2.042200 0.709457 6 7 0 1.546304 -1.023601 0.239131 7 7 0 -1.807982 2.736014 -0.408245 8 7 0 -3.470234 3.763709 0.716455 9 7 0 8.641679 0.969519 -1.663926 10 6 0 -1.557700 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262740 12 6 0 -1.426309 0.804080 1.011947 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526562 -0.929585 15 6 0 0.475067 -1.390088 0.874462 16 6 0 -3.968622 -0.892780 0.471569 17 6 0 -3.517896 -0.263993 -1.770260 18 6 0 2.648261 -0.974210 1.063731 19 6 0 -5.305125 -1.117976 0.185329 20 6 0 -4.850769 -0.476836 -2.109093 21 6 0 -3.108928 2.666769 1.363141 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723942 -0.900683 -1.119202 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650083 3.756350 -0.359979 26 6 0 5.123704 -0.597708 1.256084 27 6 0 4.007701 -0.131759 -0.833825 28 6 0 6.332107 -0.203667 0.705804 29 6 0 5.211380 0.263990 -1.395395 30 6 0 6.383515 0.231322 -0.627072 31 6 0 7.628233 0.638166 -1.199051 32 1 0 -1.532963 -2.012615 1.028648 33 1 0 -0.366515 1.026409 1.160735 34 1 0 -1.844484 0.412605 1.939194 35 1 0 -0.148430 -2.116430 -1.697670 36 1 0 -1.795877 -2.689938 -1.362428 37 1 0 -0.407193 -3.492161 -0.607325 38 1 0 -1.058946 1.225548 -1.330609 39 1 0 -2.811904 0.059103 -2.526914 40 1 0 -5.991245 -1.450697 0.954947 41 1 0 -5.211340 -0.319947 -3.119401 42 1 0 -3.524138 2.297206 2.290470 43 1 0 3.083842 -1.358024 3.206305 44 1 0 -2.663338 4.517489 -1.128053 45 1 0 5.106111 -0.939003 2.285872 46 1 0 3.095986 -0.108486 -1.420078 47 1 0 7.239291 -0.232862 1.299865 48 1 0 5.250639 0.599912 -2.426224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082419 3.622693 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799542 7 N 5.939304 4.747274 6.551099 2.775890 1.351201 8 N 7.163231 4.982911 6.394289 4.786526 2.190105 9 N 9.353917 12.846967 15.793708 9.546551 11.068850 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918365 14 C 3.914634 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478720 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255694 9.976344 4.400749 5.650315 19 C 6.534260 2.334420 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965235 3.824596 6.104839 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135700 5.195173 6.600193 25 C 7.080884 5.382004 6.622171 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561801 7.725719 27 C 4.975189 8.063057 11.079255 4.914211 6.679236 28 C 6.080284 9.996461 13.543608 7.483481 8.741903 29 C 6.293189 9.425741 12.301016 6.083591 7.828698 30 C 6.768107 10.318740 13.486560 7.282759 8.792828 31 C 8.193124 11.708968 14.746558 8.507422 10.028520 32 H 2.769297 2.339077 6.069834 3.304185 4.108988 33 H 3.283206 3.894019 7.443749 2.593843 2.073045 34 H 3.416208 2.308909 6.350450 3.354936 2.059554 35 H 4.380741 4.956296 6.942711 2.528822 5.192427 36 H 4.784362 3.910985 5.450530 3.101231 5.175766 37 H 3.818529 4.604532 7.068347 3.846455 5.940066 38 H 5.212961 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609188 5.840919 5.222563 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871159 3.451580 6.129381 4.880429 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014985 6.383929 7.119381 4.613604 3.130920 45 H 4.437184 8.693290 12.674307 7.057885 7.971013 46 H 4.904183 7.446021 10.158090 3.987645 6.027366 47 H 6.780323 10.852712 14.535925 8.521793 9.646403 48 H 7.116509 9.905054 12.422600 6.238901 8.135457 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672049 12.655913 0.000000 10 C 3.229708 2.975672 4.499325 10.380237 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574086 2.427960 3.608926 10.418831 1.547212 13 C 4.671928 3.426351 4.411305 11.825719 1.535088 14 C 3.025941 5.382493 7.026886 10.100160 2.552973 15 C 1.298270 4.886958 6.492456 8.871568 2.557871 16 C 5.521372 4.313999 4.689482 12.924712 2.578071 17 C 5.500980 3.711998 4.733751 12.222443 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440608 19 C 6.852290 5.237898 5.242114 14.222894 3.868109 20 C 6.836348 4.740659 5.279377 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252369 3.604397 22 C 2.314734 6.472004 7.940531 7.775840 4.816676 23 C 7.397071 5.391268 5.495942 14.497084 4.333354 24 C 2.453501 6.693214 8.587762 5.395767 5.548771 25 C 6.388782 1.323839 1.353296 11.703444 4.126699 26 C 3.743443 7.869686 9.652405 4.833095 6.836882 27 C 2.829328 6.498262 8.573071 4.834835 5.608782 28 C 4.877908 8.726045 10.574784 3.510856 7.935330 29 C 4.214540 7.507117 9.595747 3.512382 6.900788 30 C 5.071859 8.568663 10.553634 2.592162 7.968598 31 C 6.466816 9.698891 11.688206 1.163175 9.285936 32 H 3.329170 4.968880 6.100524 10.939215 2.143944 33 H 2.951401 2.731716 4.162123 9.440842 2.159829 34 H 4.055902 3.303034 3.920211 11.101902 2.194045 35 H 2.795997 5.288000 7.172058 9.316128 2.830287 36 H 4.063477 5.509226 6.983894 11.064588 2.767392 37 H 3.259820 6.386862 7.986379 10.144214 3.502097 38 H 3.782867 1.921801 4.055495 9.709725 1.934187 39 H 5.274205 3.558437 4.967589 11.522073 2.707975 40 H 7.583498 6.073429 5.796758 15.061155 4.731064 41 H 7.578959 5.317153 5.866982 13.988826 4.713754 42 H 6.398839 3.228127 2.151990 12.861069 4.013757 43 H 3.358569 7.331852 8.682592 7.747655 5.836286 44 H 7.091823 2.103190 2.149761 11.860803 4.960892 45 H 4.107132 8.280622 9.906173 5.634146 7.129240 46 H 2.447841 5.758810 7.916685 5.654756 4.827000 47 H 5.844701 9.673934 11.445823 3.492344 8.914524 48 H 4.843760 7.645868 9.794879 3.495262 7.227376 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628691 6.126379 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564978 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171151 6.702782 8.342752 6.607153 4.731102 27 C 5.219850 5.814735 7.061225 5.377014 4.120818 28 C 7.362437 7.829578 9.446208 7.682281 5.978374 29 C 6.582191 7.081378 8.330999 6.648941 5.506441 30 C 7.544770 8.000487 9.446835 7.705911 6.308196 31 C 8.919257 9.322059 10.745924 9.012100 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130099 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099800 2.874880 3.935830 6.405299 5.620930 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358560 6.879952 8.610873 6.914335 4.862317 46 H 4.565771 5.215235 6.215232 4.616295 3.711689 47 H 8.302440 8.732169 10.430353 8.657485 6.875672 48 H 7.044969 7.512945 8.580087 6.978038 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385239 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768868 4.309852 6.818476 4.531536 4.997267 22 C 6.660009 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387236 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903511 4.348004 7.244143 5.577244 5.081563 26 C 9.130877 9.162280 2.511288 10.496555 10.527542 27 C 8.118186 7.584788 2.481637 9.420192 8.956443 28 C 10.326411 10.156628 3.780551 11.684691 11.534946 29 C 9.439074 8.753259 3.761651 10.724057 10.114595 30 C 10.470786 9.979487 4.273669 11.794274 11.353722 31 C 11.816168 11.197159 5.702636 13.125254 12.561724 32 H 2.738029 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560349 3.845789 4.092858 5.579794 4.996952 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539226 4.631410 4.297476 5.500436 5.576097 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698916 4.800969 7.092642 4.389419 5.367627 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790817 4.899516 7.948318 6.361012 5.539907 45 H 9.254438 9.554127 2.745158 10.622530 10.893520 46 H 7.355415 6.624971 2.668191 8.612495 7.985070 47 H 11.257836 11.186765 4.656491 12.624895 12.563840 48 H 9.778553 8.835373 4.629256 11.008883 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072183 8.852158 0.000000 24 C 7.805593 2.539338 9.806886 0.000000 25 C 2.089705 7.664056 5.631428 7.930231 0.000000 26 C 8.856890 3.029356 11.108789 1.403345 9.055454 27 C 7.956433 3.776030 9.766144 1.402929 7.724507 28 C 9.889623 4.412638 12.213304 2.425529 9.874076 29 C 9.089026 4.958489 11.000637 2.426025 8.664368 30 C 9.999941 5.220287 12.170216 2.803607 9.700673 31 C 11.223489 6.625640 13.440797 4.232594 10.773621 32 H 4.948958 4.213325 4.838797 5.688319 6.037979 33 H 3.201966 3.824651 6.133011 4.641714 3.870379 34 H 2.648002 4.605606 5.111625 6.043719 4.137127 35 H 6.404070 4.865817 5.735765 4.895353 6.522057 36 H 6.152003 5.780722 4.323226 6.395747 6.579452 37 H 7.008176 4.632920 5.936800 5.357812 7.591617 38 H 3.679108 5.669678 5.131056 5.619078 3.143056 39 H 4.692619 7.283769 3.373841 7.427694 4.288522 40 H 5.042609 8.511470 2.162420 9.983785 6.325008 41 H 5.782196 9.438059 2.144950 9.846249 5.548931 42 H 1.081164 6.942566 5.166381 8.195488 3.149278 43 H 7.612268 1.080614 9.823250 2.949016 8.470720 44 H 3.135245 8.483091 6.222858 8.493047 1.081409 45 H 9.018864 2.733370 11.352799 2.164892 9.444862 46 H 7.345020 4.039228 8.860544 2.146571 7.005575 47 H 10.746976 5.073336 13.203911 3.408825 10.792063 48 H 9.408164 5.900113 11.153543 3.409494 8.755220 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076871 7.519646 8.393289 33 H 5.726198 4.945036 6.825802 6.182879 7.027896 34 H 7.074108 6.498772 8.292025 7.805561 8.620821 35 H 6.231097 4.685998 7.171660 5.872422 7.023135 36 H 7.688604 6.364372 8.747757 7.604501 8.716477 37 H 6.514673 5.552918 7.612927 6.804270 7.744575 38 H 6.945531 5.268775 7.798544 6.343956 7.541464 39 H 8.815688 7.029225 9.702188 8.105271 9.391209 40 H 11.151697 10.242960 12.388791 11.574242 12.588354 41 H 11.226538 9.499999 12.161286 10.580467 11.872500 42 H 9.177998 8.508213 10.291312 9.696847 10.532878 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617035 8.136635 10.323292 8.954044 10.023360 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344778 3.257870 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499026 4.713880 4.530876 1.776339 37 H 9.054160 2.476454 4.852336 4.878295 1.774386 38 H 8.708008 4.034412 2.593436 3.459705 3.483187 39 H 10.540162 4.309261 4.529279 4.583338 3.537611 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017694 5.796714 6.603376 6.120600 5.557133 42 H 11.802735 4.912385 3.586337 2.548795 6.839653 43 H 6.636522 5.146414 4.666352 5.387865 5.922140 44 H 10.998665 6.969315 4.764618 5.189277 7.117451 45 H 4.581839 6.841824 5.922703 7.089273 6.698145 46 H 4.598653 5.572175 4.465142 5.997040 3.825589 47 H 2.674798 8.955084 7.710603 9.129092 8.192159 48 H 2.675887 8.048521 6.678367 8.332630 6.087631 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418890 7.185356 4.509749 5.359438 4.681561 43 H 6.816083 5.593357 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667694 4.675049 7.143745 45 H 8.000832 6.729467 7.468075 9.319554 11.188588 46 H 5.531505 4.937822 4.364758 6.013015 9.487889 47 H 9.734438 8.528137 8.826499 10.758997 13.290943 48 H 7.849087 7.215575 6.434489 8.081288 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818811 4.166165 9.291845 0.000000 45 H 11.664047 9.217065 2.261050 10.089228 0.000000 46 H 8.481986 7.961254 4.792172 7.392884 4.297025 47 H 13.211953 11.101079 4.708318 11.248230 2.453834 48 H 10.525191 10.105678 6.344596 8.925451 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798957990 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1664. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2532 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2833 2537. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000455 -0.000002398 -0.000001732 2 9 0.000000332 -0.000001719 -0.000000397 3 9 -0.000000206 0.000001085 0.000000246 4 8 -0.000000244 0.000001132 0.000000428 5 7 0.000000020 -0.000000778 0.000002399 6 7 0.000000137 -0.000000232 -0.000001164 7 7 -0.000000095 0.000000287 0.000002825 8 7 0.000000027 -0.000000762 0.000004170 9 7 -0.000000199 0.000001828 -0.000000514 10 6 0.000000003 0.000000029 0.000000195 11 6 0.000000045 -0.000000244 -0.000001213 12 6 0.000000127 -0.000000978 0.000001096 13 6 -0.000000084 0.000000356 0.000000093 14 6 -0.000000054 0.000000806 -0.000002133 15 6 0.000000168 -0.000000841 -0.000001197 16 6 0.000000072 -0.000000636 -0.000000015 17 6 -0.000000265 0.000001507 0.000000465 18 6 0.000000103 -0.000000899 -0.000001313 19 6 0.000000133 -0.000000339 -0.000000013 20 6 -0.000000371 0.000001773 0.000000474 21 6 0.000000166 -0.000001372 0.000003089 22 6 0.000000516 -0.000002152 -0.000001465 23 6 -0.000000164 0.000000864 0.000000122 24 6 0.000000119 -0.000000354 -0.000001108 25 6 -0.000000222 0.000000220 0.000004045 26 6 0.000000318 -0.000001042 -0.000001282 27 6 -0.000000136 0.000000899 -0.000000789 28 6 0.000000183 -0.000000432 -0.000001310 29 6 -0.000000073 0.000001445 -0.000000465 30 6 0.000000019 0.000000813 -0.000000846 31 6 -0.000000617 0.000001188 -0.000000427 32 1 0.000000218 -0.000001012 -0.000001551 33 1 0.000000129 -0.000001082 0.000001098 34 1 0.000000322 -0.000001870 0.000000765 35 1 -0.000000222 0.000001555 -0.000001846 36 1 -0.000000144 0.000001198 -0.000002101 37 1 -0.000000000 0.000000538 -0.000003076 38 1 -0.000000230 0.000001195 0.000001372 39 1 -0.000000415 0.000002221 0.000000618 40 1 0.000000187 -0.000001086 -0.000000268 41 1 -0.000000517 0.000002711 0.000000657 42 1 0.000000313 -0.000002252 0.000002800 43 1 0.000000586 -0.000002887 -0.000001695 44 1 -0.000000311 0.000000935 0.000004694 45 1 0.000000392 -0.000001992 -0.000001657 46 1 -0.000000245 0.000001401 -0.000000513 47 1 0.000000182 -0.000001015 -0.000001359 48 1 -0.000000459 0.000002393 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004694 RMS 0.000001283 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 0.000000037 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= 5.41D-11 DEPred=-7.12D-12 R=-7.60D+00 Trust test=-7.60D+00 RLast= 5.32D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00271 0.00282 0.00353 0.00512 Eigenvalues --- 0.00593 0.00974 0.01317 0.01462 0.01493 Eigenvalues --- 0.01797 0.01898 0.01958 0.02051 0.02063 Eigenvalues --- 0.02125 0.02133 0.02157 0.02163 0.02174 Eigenvalues --- 0.02176 0.02191 0.02202 0.02213 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02284 0.02463 Eigenvalues --- 0.02506 0.02643 0.02739 0.02910 0.03885 Eigenvalues --- 0.04798 0.04936 0.05447 0.05597 0.05687 Eigenvalues --- 0.05732 0.05836 0.06179 0.06632 0.06979 Eigenvalues --- 0.07383 0.08143 0.08475 0.09312 0.12364 Eigenvalues --- 0.14434 0.14727 0.15580 0.15962 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16048 0.16087 0.16155 0.16813 0.17336 Eigenvalues --- 0.17786 0.18899 0.19906 0.21902 0.22049 Eigenvalues --- 0.22637 0.22729 0.23325 0.23772 0.24079 Eigenvalues --- 0.24219 0.24623 0.24775 0.24885 0.25008 Eigenvalues --- 0.25053 0.25757 0.25839 0.26132 0.26824 Eigenvalues --- 0.27612 0.28275 0.29196 0.29630 0.30787 Eigenvalues --- 0.32322 0.32822 0.33835 0.34435 0.34482 Eigenvalues --- 0.34495 0.34543 0.34818 0.34936 0.35267 Eigenvalues --- 0.35394 0.35422 0.35472 0.35490 0.35533 Eigenvalues --- 0.35555 0.35631 0.35702 0.35973 0.36045 Eigenvalues --- 0.36393 0.41322 0.41859 0.42361 0.42425 Eigenvalues --- 0.42897 0.44226 0.44970 0.45628 0.46245 Eigenvalues --- 0.46635 0.46665 0.47364 0.47456 0.47593 Eigenvalues --- 0.47900 0.48751 0.49012 0.49896 0.52130 Eigenvalues --- 0.53163 0.53942 0.55764 0.56725 0.61127 Eigenvalues --- 0.63397 0.66565 1.26217 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 49 48 47 46 45 44 43 42 41 40 RFO step: Lambda=-1.88015427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49801 0.50199 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 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 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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 0.000014 0.000004 NO Predicted change in Energy=-5.867705D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720598 2.572122 2 9 0 -3.568665 -1.110784 1.745520 3 9 0 -7.012481 -1.111377 -1.421972 4 8 0 -0.870880 0.268617 -1.268144 5 7 0 -2.116370 2.042199 0.709446 6 7 0 1.546301 -1.023606 0.239131 7 7 0 -1.807974 2.736007 -0.408260 8 7 0 -3.470212 3.763717 0.716446 9 7 0 8.641670 0.969549 -1.663913 10 6 0 -1.557700 -0.217219 -0.142857 11 6 0 -0.888940 -1.569580 0.262738 12 6 0 -1.426303 0.804077 1.011939 13 6 0 -3.036611 -0.461810 -0.473750 14 6 0 -0.805621 -2.526570 -0.929585 15 6 0 0.475064 -1.390096 0.874460 16 6 0 -3.968622 -0.892776 0.471574 17 6 0 -3.517900 -0.263999 -1.770259 18 6 0 2.648259 -0.974217 1.063730 19 6 0 -5.305126 -1.117969 0.185339 20 6 0 -4.850775 -0.476840 -2.109087 21 6 0 -3.108909 2.666778 1.363135 22 6 0 2.400799 -1.320547 2.369777 23 6 0 -5.723947 -0.900679 -1.119192 24 6 0 3.942808 -0.566296 0.498534 25 6 0 -2.650069 3.756348 -0.359993 26 6 0 5.123702 -0.597720 1.256083 27 6 0 4.007695 -0.131741 -0.833818 28 6 0 6.332104 -0.203672 0.705805 29 6 0 5.211373 0.264016 -1.395384 30 6 0 6.383509 0.231337 -0.627065 31 6 0 7.628226 0.638188 -1.199040 32 1 0 -1.532967 -2.012618 1.028646 33 1 0 -0.366507 1.026403 1.160723 34 1 0 -1.844476 0.412607 1.939188 35 1 0 -0.148432 -2.116442 -1.697670 36 1 0 -1.795882 -2.689944 -1.362429 37 1 0 -0.407201 -3.492170 -0.607323 38 1 0 -1.058945 1.225536 -1.330620 39 1 0 -2.811910 0.059092 -2.526916 40 1 0 -5.991245 -1.450685 0.954960 41 1 0 -5.211348 -0.319953 -3.119395 42 1 0 -3.524116 2.297222 2.290468 43 1 0 3.083841 -1.358039 3.206303 44 1 0 -2.663323 4.517483 -1.128071 45 1 0 5.106111 -0.939031 2.285865 46 1 0 3.095978 -0.108460 -1.420068 47 1 0 7.239289 -0.232875 1.299864 48 1 0 5.250629 0.599952 -2.426208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617835 4.273519 6.296612 0.000000 5 N 5.082427 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332888 8.718929 3.128015 4.799533 7 N 5.939313 4.747273 6.551097 2.775888 1.351201 8 N 7.163237 4.982915 6.394298 4.786527 2.190105 9 N 9.353916 12.846957 15.793709 9.546546 11.068823 10 C 3.866019 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678915 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914630 4.098177 6.385165 2.816373 5.027737 15 C 1.750890 4.145903 7.836748 3.025499 4.303884 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255688 9.976343 4.400751 5.650307 19 C 6.534257 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665475 21 C 5.965241 3.824600 6.104847 4.205184 1.342587 22 C 1.712817 6.005680 10.150417 5.144297 5.871080 23 C 7.495344 3.591094 1.340295 4.994167 5.001906 24 C 3.980068 7.633719 11.135700 5.195172 6.600179 25 C 7.080892 5.382005 6.622174 4.019268 2.089699 26 C 4.705557 8.721240 12.438761 6.561804 7.725712 27 C 4.975188 8.063048 11.079255 4.914205 6.679210 28 C 6.080283 9.996454 13.543608 7.483482 8.741891 29 C 6.293189 9.425732 12.301017 6.083585 7.828669 30 C 6.768106 10.318732 13.486561 7.282755 8.792806 31 C 8.193123 11.708959 14.746558 8.507417 10.028495 32 H 2.769297 2.339077 6.069831 3.304185 4.108989 33 H 3.283216 3.894018 7.443749 2.593844 2.073045 34 H 3.416213 2.308908 6.350449 3.354937 2.059554 35 H 4.380737 4.956300 6.942718 2.528820 5.192426 36 H 4.784359 3.910992 5.450535 3.101226 5.175766 37 H 3.818523 4.604534 7.068349 3.846453 5.940066 38 H 5.212969 4.606488 6.396414 0.977224 2.438639 39 H 6.468250 4.493885 4.498411 2.322931 3.858825 40 H 6.935514 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460648 42 H 5.871163 3.451587 6.129392 4.880431 2.132232 43 H 2.447697 6.815487 11.109343 6.189224 6.696126 44 H 8.014993 6.383930 7.119384 4.613604 3.130920 45 H 4.437184 8.693286 12.674307 7.057890 7.971014 46 H 4.904183 7.446011 10.158091 3.987635 6.027333 47 H 6.780323 10.852705 14.535925 8.521795 9.646394 48 H 7.116508 9.905044 12.422601 6.238891 8.135422 6 7 8 9 10 6 N 0.000000 7 N 5.079858 0.000000 8 N 6.950661 2.254814 0.000000 9 N 7.611734 10.672024 12.655875 0.000000 10 C 3.229706 2.975670 4.499328 10.380230 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574078 2.427960 3.608926 10.418812 1.547212 13 C 4.671927 3.426350 4.411310 11.825715 1.535088 14 C 3.025944 5.382491 7.026889 10.100169 2.552973 15 C 1.298271 4.886958 6.492454 8.871568 2.557872 16 C 5.521370 4.313998 4.689489 12.924706 2.578071 17 C 5.500980 3.711997 4.733759 12.222443 2.548138 18 C 1.377212 5.982518 7.746245 6.865803 4.440607 19 C 6.852288 5.237897 5.242122 14.222890 3.868109 20 C 6.836349 4.740658 5.279386 13.577050 3.844191 21 C 6.045932 2.198878 1.323639 12.252335 3.604400 22 C 2.314734 6.472008 7.940529 7.775839 4.816677 23 C 7.397071 5.391267 5.495951 14.497083 4.333354 24 C 2.453501 6.693203 8.587744 5.395767 5.548768 25 C 6.388773 1.323839 1.353296 11.703411 4.126699 26 C 3.743443 7.869682 9.652393 4.833095 6.836881 27 C 2.829328 6.498236 8.573039 4.834835 5.608774 28 C 4.877908 8.726036 10.574766 3.510855 7.935327 29 C 4.214541 7.507088 9.595709 3.512382 6.900779 30 C 5.071859 8.568643 10.553603 2.592162 7.968592 31 C 6.466816 9.698868 11.688171 1.163175 9.285929 32 H 3.329170 4.968880 6.100527 10.939216 2.143943 33 H 2.951390 2.731717 4.162121 9.440818 2.159829 34 H 4.055893 3.303034 3.920211 11.101882 2.194045 35 H 2.795999 5.287998 7.172060 9.316135 2.830288 36 H 4.063479 5.509222 6.983898 11.064595 2.767391 37 H 3.259826 6.386860 7.986382 10.144229 3.502097 38 H 3.782865 1.921800 4.055496 9.709714 1.934187 39 H 5.274206 3.558436 4.967596 11.522075 2.707974 40 H 7.583496 6.073427 5.796765 15.061150 4.731064 41 H 7.578961 5.317152 5.866992 13.988830 4.713754 42 H 6.398828 3.228127 2.151990 12.861034 4.013760 43 H 3.358569 7.331857 8.682591 7.747653 5.836287 44 H 7.091815 2.103190 2.149762 11.860769 4.960892 45 H 4.107131 8.280627 9.906171 5.634146 7.129242 46 H 2.447842 5.758775 7.916647 5.654756 4.826988 47 H 5.844700 9.673929 11.445809 3.492344 8.914522 48 H 4.843761 7.645830 9.794833 3.495262 7.227365 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825846 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446017 5.911358 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844869 5.827482 20 C 4.745080 4.807137 2.442487 4.685711 6.172533 21 C 4.907736 2.534592 3.628697 6.126383 5.435246 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183570 6.530078 24 C 4.940442 5.564967 7.047592 5.331959 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702776 8.342752 6.607154 4.731102 27 C 5.219851 5.814714 7.061221 5.377024 4.120819 28 C 7.362437 7.829569 9.446206 7.682284 5.978374 29 C 6.582192 7.081356 8.330994 6.648951 5.506441 30 C 7.544770 8.000470 9.446832 7.705918 6.308196 31 C 8.919257 9.322040 10.745920 9.012108 7.718877 32 H 1.094381 2.818764 2.631187 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145580 2.574812 34 H 2.766333 1.089913 2.829853 4.236489 3.124684 35 H 2.165782 4.183822 3.546458 1.090898 2.744482 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781971 3.749280 39 H 3.759330 3.872777 2.130098 3.641745 4.947091 40 H 5.150421 5.091749 3.427674 5.621364 6.467095 41 H 5.628820 5.714712 3.427687 5.392111 7.030745 42 H 5.099804 2.874880 3.935838 6.405304 5.620928 43 H 4.948970 5.461811 7.197635 5.796460 3.499176 44 H 6.491158 4.460857 5.035955 7.287602 6.982772 45 H 6.358559 6.879953 8.610874 6.914332 4.862316 46 H 4.565773 5.215209 6.215226 4.616310 3.711690 47 H 8.302440 8.732162 10.430352 8.657486 6.875672 48 H 7.044970 7.512918 8.580081 6.978051 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643824 6.823300 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768875 4.309859 6.818465 4.531543 4.997275 22 C 6.660006 7.299808 1.373659 8.012121 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918209 7.803907 1.470274 9.269667 9.172502 25 C 4.903513 4.348008 7.244136 5.577247 5.081566 26 C 9.130874 9.162281 2.511288 10.496552 10.527543 27 C 8.118180 7.584787 2.481637 9.420189 8.956444 28 C 10.326407 10.156629 3.780551 11.684689 11.534948 29 C 9.439068 8.753258 3.761651 10.724053 10.114596 30 C 10.470781 9.979487 4.273669 11.794271 11.353724 31 C 11.816162 11.197159 5.702636 13.125250 12.561725 32 H 2.738027 3.851169 4.308382 3.967461 4.817867 33 H 4.139253 4.493003 3.619489 5.471715 5.749788 34 H 2.893080 4.125305 4.782716 4.170701 5.120301 35 H 4.560354 3.845794 4.092858 5.579800 4.996958 36 H 3.363655 3.002812 5.346059 4.145055 3.845478 37 H 4.539227 4.631410 4.297481 5.500438 5.576098 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653316 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698925 4.800978 7.092630 4.389430 5.367637 43 H 7.578420 8.339429 2.219835 8.919564 9.591038 44 H 5.790818 4.899519 7.948312 6.361013 5.539910 45 H 9.254436 9.554129 2.745158 10.622528 10.893522 46 H 7.355409 6.624969 2.668191 8.612491 7.985070 47 H 11.257833 11.186767 4.656491 12.624893 12.563842 48 H 9.778546 8.835371 4.629256 11.008878 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072191 8.852157 0.000000 24 C 7.805576 2.539338 9.806885 0.000000 25 C 2.089705 7.664057 5.631431 7.930217 0.000000 26 C 8.856878 3.029356 11.108789 1.403345 9.055447 27 C 7.956403 3.776029 9.766143 1.402929 7.724478 28 C 9.889605 4.412638 12.213304 2.425529 9.874062 29 C 9.088992 4.958488 11.000636 2.426025 8.664334 30 C 9.999913 5.220286 12.170215 2.803607 9.700647 31 C 11.223457 6.625639 13.440796 4.232593 10.773591 32 H 4.948962 4.213325 4.838794 5.688320 6.037981 33 H 3.201964 3.824652 6.133011 4.641700 3.870379 34 H 2.648002 4.605604 5.111624 6.043706 4.137127 35 H 6.404073 4.865815 5.735772 4.895356 6.522057 36 H 6.152008 5.780721 4.323231 6.395750 6.579452 37 H 7.008179 4.632919 5.936802 5.357820 7.591617 38 H 3.679110 5.669683 5.131056 5.619074 3.143056 39 H 4.692625 7.283772 3.373841 7.427696 4.288526 40 H 5.042616 8.511466 2.162420 9.983781 6.325011 41 H 5.782204 9.438060 2.144950 9.846252 5.548935 42 H 1.081164 6.942561 5.166392 8.195468 3.149278 43 H 7.612265 1.080614 9.823248 2.949016 8.470723 44 H 3.135245 8.483093 6.222860 8.493034 1.081409 45 H 9.018861 2.733370 11.352799 2.164892 9.444865 46 H 7.344984 4.039227 8.860543 2.146571 7.005537 47 H 10.746962 5.073336 13.203911 3.408825 10.792054 48 H 9.408122 5.900113 11.153542 3.409494 8.755176 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140473 8.076872 7.519648 8.393290 33 H 5.726191 4.945010 6.825791 6.182852 7.027875 34 H 7.074100 6.498752 8.292014 7.805540 8.620803 35 H 6.231097 4.686008 7.171661 5.872432 7.023141 36 H 7.688605 6.364380 8.747759 7.604510 8.716483 37 H 6.514676 5.552935 7.612934 6.804288 7.744588 38 H 6.945532 5.268761 7.798542 6.343941 7.541455 39 H 8.815691 7.029225 9.702191 8.105271 9.391210 40 H 11.151694 10.242956 12.388788 11.574237 12.588350 41 H 11.226541 9.500002 12.161290 10.580470 11.872504 42 H 9.177984 8.508183 10.291292 9.696813 10.532849 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617029 8.136605 10.323280 8.954009 10.023334 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344755 3.257871 0.000000 34 H 9.981555 2.609184 1.779648 0.000000 35 H 8.265170 3.059497 4.253874 4.743353 0.000000 36 H 9.995847 2.499027 4.713878 4.530878 1.776339 37 H 9.054175 2.476453 4.852335 4.878295 1.774386 38 H 8.707998 4.034412 2.593438 3.459706 3.483185 39 H 10.540163 4.309258 4.529280 4.583338 3.537614 40 H 13.946078 4.494157 6.149471 4.651479 6.451213 41 H 13.017698 5.796710 6.603376 6.120600 5.557139 42 H 11.802702 4.912391 3.586335 2.548796 6.839657 43 H 6.636521 5.146414 4.666354 5.387864 5.922138 44 H 10.998634 6.969316 4.764618 5.189277 7.117450 45 H 4.581839 6.841824 5.922704 7.089272 6.698140 46 H 4.598652 5.572177 4.465109 5.997016 3.825605 47 H 2.674798 8.955084 7.710595 9.129084 8.192158 48 H 2.675887 8.048523 6.678335 8.332605 6.087645 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984353 4.817124 0.000000 39 H 3.153655 4.698821 2.421694 0.000000 40 H 4.950467 6.147352 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418899 7.185360 4.509751 5.359445 4.681572 43 H 6.816082 5.593356 6.664924 8.344935 9.350632 44 H 7.263221 8.337614 3.667693 4.675051 7.143747 45 H 8.000828 6.729463 7.468081 9.319559 11.188585 46 H 5.531517 4.937845 4.364737 6.013013 9.487885 47 H 9.734439 8.528140 8.826500 10.759001 13.290939 48 H 7.849099 7.215598 6.434469 8.081287 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242033 0.000000 43 H 10.483427 7.606890 0.000000 44 H 5.818814 4.166165 9.291849 0.000000 45 H 11.664050 9.217059 2.261051 10.089233 0.000000 46 H 8.481988 7.961220 4.792171 7.392845 4.297025 47 H 13.211957 11.101062 4.708318 11.248222 2.453834 48 H 10.525194 10.105637 6.344595 8.925405 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801215802 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2319 1853. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2613. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 3221 2901. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000500 -0.000002359 -0.000001626 2 9 0.000000327 -0.000001750 -0.000000345 3 9 -0.000000213 0.000001082 0.000000224 4 8 -0.000000213 0.000001121 0.000000482 5 7 0.000000003 -0.000000730 0.000002381 6 7 0.000000075 -0.000000187 -0.000001152 7 7 -0.000000113 0.000000309 0.000002907 8 7 -0.000000006 -0.000000846 0.000004178 9 7 -0.000000320 0.000001776 -0.000000466 10 6 -0.000000032 0.000000067 0.000000152 11 6 0.000000093 -0.000000303 -0.000001233 12 6 0.000000164 -0.000001008 0.000001052 13 6 -0.000000073 0.000000325 0.000000160 14 6 -0.000000085 0.000000814 -0.000002123 15 6 0.000000188 -0.000000810 -0.000001270 16 6 0.000000117 -0.000000564 -0.000000100 17 6 -0.000000279 0.000001516 0.000000443 18 6 0.000000200 -0.000000930 -0.000001241 19 6 0.000000061 -0.000000356 -0.000000069 20 6 -0.000000332 0.000001790 0.000000451 21 6 0.000000151 -0.000001359 0.000003048 22 6 0.000000422 -0.000002148 -0.000001538 23 6 -0.000000150 0.000000835 0.000000227 24 6 0.000000115 -0.000000361 -0.000001092 25 6 -0.000000178 0.000000255 0.000004005 26 6 0.000000241 -0.000001023 -0.000001320 27 6 -0.000000154 0.000000876 -0.000000723 28 6 0.000000101 -0.000000489 -0.000001147 29 6 -0.000000254 0.000001431 -0.000000559 30 6 -0.000000097 0.000000754 -0.000000769 31 6 -0.000000171 0.000001345 -0.000000626 32 1 0.000000242 -0.000001021 -0.000001522 33 1 0.000000169 -0.000001110 0.000001096 34 1 0.000000315 -0.000001869 0.000000764 35 1 -0.000000217 0.000001550 -0.000001857 36 1 -0.000000144 0.000001186 -0.000002111 37 1 0.000000007 0.000000529 -0.000003087 38 1 -0.000000266 0.000001194 0.000001400 39 1 -0.000000430 0.000002241 0.000000609 40 1 0.000000208 -0.000001089 -0.000000258 41 1 -0.000000515 0.000002714 0.000000656 42 1 0.000000323 -0.000002246 0.000002780 43 1 0.000000574 -0.000002898 -0.000001703 44 1 -0.000000324 0.000000952 0.000004709 45 1 0.000000409 -0.000001972 -0.000001648 46 1 -0.000000239 0.000001385 -0.000000541 47 1 0.000000227 -0.000000998 -0.000001342 48 1 -0.000000427 0.000002382 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004709 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000055 RMS 0.000000014 Search for a local minimum. Step number 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= -5.28D-11 DEPred=-5.87D-12 R= 8.99D+00 Trust test= 8.99D+00 RLast= 3.24D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00218 0.00275 0.00347 0.00524 Eigenvalues --- 0.00607 0.00977 0.01318 0.01461 0.01495 Eigenvalues --- 0.01796 0.01913 0.01963 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02160 0.02163 0.02175 Eigenvalues --- 0.02176 0.02192 0.02202 0.02214 0.02231 Eigenvalues --- 0.02240 0.02261 0.02269 0.02285 0.02464 Eigenvalues --- 0.02506 0.02641 0.02744 0.02908 0.03904 Eigenvalues --- 0.04853 0.04944 0.05447 0.05600 0.05688 Eigenvalues --- 0.05750 0.05835 0.06193 0.06625 0.06982 Eigenvalues --- 0.07396 0.08199 0.08486 0.09314 0.12460 Eigenvalues --- 0.14631 0.14935 0.15634 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16004 0.16009 0.16010 Eigenvalues --- 0.16050 0.16092 0.16162 0.16836 0.17356 Eigenvalues --- 0.17800 0.18897 0.19860 0.21946 0.22161 Eigenvalues --- 0.22720 0.22820 0.23338 0.23881 0.24080 Eigenvalues --- 0.24272 0.24625 0.24768 0.24880 0.25015 Eigenvalues --- 0.25058 0.25764 0.25842 0.26231 0.26848 Eigenvalues --- 0.27654 0.28305 0.29199 0.29642 0.30918 Eigenvalues --- 0.32410 0.32803 0.33854 0.34436 0.34486 Eigenvalues --- 0.34502 0.34547 0.34813 0.34979 0.35334 Eigenvalues --- 0.35396 0.35423 0.35473 0.35490 0.35540 Eigenvalues --- 0.35557 0.35631 0.35726 0.35991 0.36054 Eigenvalues --- 0.36415 0.41373 0.41986 0.42400 0.42468 Eigenvalues --- 0.42900 0.44438 0.44965 0.45631 0.46261 Eigenvalues --- 0.46653 0.46698 0.47369 0.47476 0.47595 Eigenvalues --- 0.47958 0.48772 0.49064 0.49950 0.52127 Eigenvalues --- 0.53178 0.54026 0.55831 0.56761 0.61120 Eigenvalues --- 0.63397 0.66524 1.26397 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 50 49 48 47 46 45 44 43 42 41 RFO step: Lambda=-5.14868301D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66993 0.33007 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 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 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0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 0.00000 2.10104 A71 2.07227 0.00000 -0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 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0.00000 -0.71853 D7 1.40478 -0.00000 -0.00000 0.00000 -0.00000 1.40478 D8 3.11190 -0.00000 -0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 -0.00000 -0.00000 -0.00000 -0.00000 -0.98591 D11 1.09986 -0.00000 -0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 -0.00000 -0.00000 -0.00000 -0.00000 -3.12375 D13 2.11950 -0.00000 -0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 -0.00000 -0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 -0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 -0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 -0.00000 -0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 -0.00000 -0.00000 -0.00000 -3.13421 D24 0.00544 -0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13212 0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13584 -0.00000 -0.00000 0.00000 -0.00000 -3.13584 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 0.00000 -0.00000 0.00000 0.00000 0.00166 D89 -3.05096 -0.00000 -0.00000 0.00000 -0.00000 -3.05096 D90 0.09123 -0.00000 -0.00000 0.00000 -0.00000 0.09123 D91 0.09488 -0.00000 -0.00000 0.00000 -0.00000 0.09488 D92 -3.04611 -0.00000 -0.00000 0.00000 -0.00000 -3.04611 D93 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00003 D96 -3.13993 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-3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.732221D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720587 2.572125 2 9 0 -3.568667 -1.110788 1.745518 3 9 0 -7.012477 -1.111382 -1.421981 4 8 0 -0.870879 0.268624 -1.268138 5 7 0 -2.116377 2.042200 0.709452 6 7 0 1.546303 -1.023603 0.239131 7 7 0 -1.807979 2.736011 -0.408251 8 7 0 -3.470226 3.763712 0.716450 9 7 0 8.641675 0.969530 -1.663921 10 6 0 -1.557700 -0.217215 -0.142855 11 6 0 -0.888938 -1.569576 0.262740 12 6 0 -1.426307 0.804079 1.011944 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805619 -2.526565 -0.929584 15 6 0 0.475066 -1.390091 0.874462 16 6 0 -3.968622 -0.892779 0.471571 17 6 0 -3.517897 -0.263996 -1.770260 18 6 0 2.648260 -0.974213 1.063731 19 6 0 -5.305125 -1.117973 0.185333 20 6 0 -4.850771 -0.476838 -2.109091 21 6 0 -3.108921 2.666773 1.363138 22 6 0 2.400800 -1.320538 2.369779 23 6 0 -5.723944 -0.900682 -1.119198 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650078 3.756349 -0.359986 26 6 0 5.123704 -0.597717 1.256083 27 6 0 4.007698 -0.131748 -0.833821 28 6 0 6.332107 -0.203673 0.705803 29 6 0 5.211377 0.264004 -1.395389 30 6 0 6.383513 0.231328 -0.627069 31 6 0 7.628230 0.638174 -1.199046 32 1 0 -1.532965 -2.012616 1.028648 33 1 0 -0.366512 1.026407 1.160730 34 1 0 -1.844481 0.412606 1.939192 35 1 0 -0.148430 -2.116435 -1.697669 36 1 0 -1.795879 -2.689940 -1.362427 37 1 0 -0.407196 -3.492164 -0.607323 38 1 0 -1.058945 1.225543 -1.330614 39 1 0 -2.811906 0.059098 -2.526915 40 1 0 -5.991245 -1.450693 0.954952 41 1 0 -5.211343 -0.319951 -3.119399 42 1 0 -3.524130 2.297213 2.290468 43 1 0 3.083842 -1.358028 3.206305 44 1 0 -2.663332 4.517486 -1.128062 45 1 0 5.106113 -0.939022 2.285867 46 1 0 3.095982 -0.108468 -1.420071 47 1 0 7.239292 -0.232875 1.299862 48 1 0 5.250634 0.599935 -2.426215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082422 3.622693 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799539 7 N 5.939307 4.747273 6.551098 2.775889 1.351201 8 N 7.163233 4.982913 6.394292 4.786526 2.190105 9 N 9.353916 12.846963 15.793709 9.546549 11.068840 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098175 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478720 17 C 6.258852 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255691 9.976344 4.400750 5.650312 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824598 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144294 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633724 11.135700 5.195173 6.600188 25 C 7.080887 5.382004 6.622172 4.019268 2.089699 26 C 4.705557 8.721244 12.438761 6.561803 7.725719 27 C 4.975189 8.063053 11.079255 4.914208 6.679224 28 C 6.080283 9.996459 13.543608 7.483482 8.741901 29 C 6.293189 9.425737 12.301016 6.083588 7.828685 30 C 6.768107 10.318737 13.486560 7.282758 8.792820 31 C 8.193123 11.708964 14.746558 8.507420 10.028511 32 H 2.769297 2.339077 6.069832 3.304185 4.108988 33 H 3.283210 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350450 3.354936 2.059554 35 H 4.380739 4.956298 6.942714 2.528821 5.192426 36 H 4.784361 3.910988 5.450531 3.101229 5.175766 37 H 3.818527 4.604532 7.068347 3.846454 5.940066 38 H 5.212964 4.606488 6.396414 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871161 3.451583 6.129386 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189221 6.696126 44 H 8.014988 6.383929 7.119382 4.613604 3.130920 45 H 4.437184 8.693290 12.674307 7.057888 7.971018 46 H 4.904183 7.446016 10.158090 3.987639 6.027349 47 H 6.780323 10.852710 14.535925 8.521795 9.646403 48 H 7.116508 9.905049 12.422600 6.238896 8.135440 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672040 12.655898 0.000000 10 C 3.229708 2.975671 4.499326 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574083 2.427960 3.608926 10.418824 1.547212 13 C 4.671928 3.426351 4.411307 11.825718 1.535088 14 C 3.025942 5.382492 7.026887 10.100163 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521371 4.313998 4.689485 12.924710 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982521 7.746251 6.865803 4.440608 19 C 6.852289 5.237898 5.242117 14.222892 3.868109 20 C 6.836348 4.740658 5.279380 13.577050 3.844191 21 C 6.045939 2.198878 1.323639 12.252356 3.604398 22 C 2.314734 6.472006 7.940531 7.775839 4.816677 23 C 7.397071 5.391267 5.495946 14.497084 4.333354 24 C 2.453501 6.693210 8.587756 5.395767 5.548770 25 C 6.388779 1.323839 1.353296 11.703431 4.126699 26 C 3.743443 7.869687 9.652404 4.833095 6.836883 27 C 2.829328 6.498249 8.573056 4.834835 5.608779 28 C 4.877908 8.726044 10.574780 3.510855 7.935330 29 C 4.214541 7.507104 9.595730 3.512382 6.900784 30 C 5.071859 8.568655 10.553622 2.592162 7.968596 31 C 6.466815 9.698882 11.688192 1.163175 9.285933 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951398 2.731717 4.162122 9.440833 2.159829 34 H 4.055899 3.303034 3.920211 11.101894 2.194045 35 H 2.795997 5.287999 7.172059 9.316130 2.830288 36 H 4.063478 5.509224 6.983895 11.064591 2.767392 37 H 3.259822 6.386861 7.986380 10.144220 3.502097 38 H 3.782866 1.921801 4.055496 9.709721 1.934187 39 H 5.274205 3.558437 4.967592 11.522074 2.707974 40 H 7.583497 6.073428 5.796761 15.061153 4.731064 41 H 7.578960 5.317153 5.866986 13.988828 4.713754 42 H 6.398835 3.228127 2.151990 12.861056 4.013758 43 H 3.358569 7.331854 8.682592 7.747654 5.836286 44 H 7.091820 2.103190 2.149762 11.860790 4.960892 45 H 4.107131 8.280628 9.906178 5.634146 7.129242 46 H 2.447842 5.758791 7.916665 5.654755 4.826994 47 H 5.844700 9.673936 11.445822 3.492344 8.914524 48 H 4.843761 7.645849 9.794857 3.495262 7.227371 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446021 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807137 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564974 7.047593 5.331956 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171151 6.702781 8.342753 6.607152 4.731102 27 C 5.219851 5.814725 7.061223 5.377020 4.120819 28 C 7.362437 7.829576 9.446208 7.682281 5.978374 29 C 6.582192 7.081368 8.330997 6.648946 5.506441 30 C 7.544770 8.000481 9.446834 7.705914 6.308196 31 C 8.919257 9.322052 10.745922 9.012103 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124686 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358559 6.879956 8.610875 6.914332 4.862317 46 H 4.565772 5.215222 6.215228 4.616304 3.711689 47 H 8.302440 8.732169 10.430354 8.657484 6.875672 48 H 7.044970 7.512932 8.580084 6.978045 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309855 6.818472 4.531539 4.997270 22 C 6.660008 7.299807 1.373659 8.012123 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269668 9.172501 25 C 4.903512 4.348006 7.244141 5.577245 5.081564 26 C 9.130877 9.162281 2.511288 10.496554 10.527543 27 C 8.118183 7.584787 2.481637 9.420191 8.956443 28 C 10.326410 10.156629 3.780551 11.684691 11.534947 29 C 9.439071 8.753259 3.761651 10.724055 10.114595 30 C 10.470784 9.979487 4.273669 11.794273 11.353723 31 C 11.816165 11.197159 5.702636 13.125252 12.561724 32 H 2.738028 3.851170 4.308382 3.967463 4.817868 33 H 4.139253 4.493003 3.619495 5.471716 5.749788 34 H 2.893081 4.125305 4.782721 4.170702 5.120301 35 H 4.560351 3.845791 4.092857 5.579796 4.996954 36 H 3.363652 3.002812 5.346058 4.145051 3.845477 37 H 4.539226 4.631410 4.297478 5.500436 5.576097 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698920 4.800973 7.092638 4.389423 5.367631 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790817 4.899517 7.948316 6.361012 5.539908 45 H 9.254438 9.554128 2.745158 10.622530 10.893521 46 H 7.355412 6.624970 2.668191 8.612492 7.985069 47 H 11.257836 11.186766 4.656491 12.624895 12.563841 48 H 9.778550 8.835372 4.629256 11.008880 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805587 2.539338 9.806885 0.000000 25 C 2.089705 7.664057 5.631429 7.930226 0.000000 26 C 8.856889 3.029356 11.108789 1.403345 9.055454 27 C 7.956420 3.776029 9.766143 1.402929 7.724493 28 C 9.889619 4.412638 12.213304 2.425529 9.874073 29 C 9.089011 4.958488 11.000637 2.426025 8.664352 30 C 9.999931 5.220286 12.170215 2.803607 9.700663 31 C 11.223477 6.625640 13.440797 4.232593 10.773609 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641709 3.870379 34 H 2.648002 4.605605 5.111625 6.043714 4.137127 35 H 6.404071 4.865816 5.735768 4.895354 6.522057 36 H 6.152005 5.780722 4.323228 6.395748 6.579452 37 H 7.008177 4.632919 5.936801 5.357815 7.591616 38 H 3.679109 5.669680 5.131057 5.619077 3.143056 39 H 4.692622 7.283771 3.373841 7.427695 4.288524 40 H 5.042612 8.511468 2.162420 9.983783 6.325009 41 H 5.782200 9.438060 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166385 8.195481 3.149278 43 H 7.612267 1.080614 9.823249 2.949016 8.470721 44 H 3.135245 8.483092 6.222858 8.493042 1.081409 45 H 9.018867 2.733370 11.352800 2.164892 9.444868 46 H 7.345001 4.039227 8.860543 2.146571 7.005555 47 H 10.746975 5.073336 13.203912 3.408825 10.792064 48 H 9.408144 5.900113 11.153542 3.409494 8.755198 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726198 4.945025 6.825800 6.182867 7.027888 34 H 7.074107 6.498763 8.292022 7.805552 8.620814 35 H 6.231096 4.686003 7.171659 5.872427 7.023137 36 H 7.688603 6.364376 8.747757 7.604506 8.716479 37 H 6.514673 5.552926 7.612928 6.804279 7.744580 38 H 6.945533 5.268768 7.798545 6.343949 7.541460 39 H 8.815690 7.029224 9.702190 8.105270 9.391209 40 H 11.151697 10.242958 12.388790 11.574240 12.588353 41 H 11.226539 9.500000 12.161288 10.580468 11.872502 42 H 9.177996 8.508200 10.291307 9.696832 10.532867 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617036 8.136621 10.323290 8.954028 10.023350 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344769 3.257870 0.000000 34 H 9.981567 2.609183 1.779648 0.000000 35 H 8.265165 3.059497 4.253877 4.743353 0.000000 36 H 9.995843 2.499027 4.713879 4.530877 1.776339 37 H 9.054166 2.476453 4.852335 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309259 4.529279 4.583338 3.537612 40 H 13.946081 4.494157 6.149471 4.651480 6.451209 41 H 13.017696 5.796712 6.603376 6.120600 5.557136 42 H 11.802723 4.912388 3.586336 2.548795 6.839655 43 H 6.636521 5.146414 4.666353 5.387865 5.922139 44 H 10.998653 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841824 5.922707 7.089276 6.698140 46 H 4.598652 5.572176 4.465125 5.997028 3.825598 47 H 2.674798 8.955083 7.710603 9.129092 8.192157 48 H 2.675887 8.048522 6.678352 8.332618 6.087639 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153657 4.698822 2.421694 0.000000 40 H 4.950462 6.147350 6.059177 4.950865 0.000000 41 H 4.513224 6.281186 4.778149 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359441 4.681566 43 H 6.816083 5.593357 6.664920 8.344933 9.350635 44 H 7.263222 8.337615 3.667693 4.675050 7.143746 45 H 8.000828 6.729462 7.468080 9.319557 11.188587 46 H 5.531512 4.937835 4.364746 6.013013 9.487887 47 H 9.734437 8.528136 8.826501 10.758999 13.290942 48 H 7.849094 7.215586 6.434479 8.081287 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818812 4.166165 9.291846 0.000000 45 H 11.664049 9.217067 2.261051 10.089235 0.000000 46 H 8.481986 7.961237 4.792171 7.392863 4.297025 47 H 13.211955 11.101076 4.708318 11.248231 2.453834 48 H 10.525191 10.105659 6.344595 8.925428 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799845336 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3170 616. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 230. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3210 2905. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000580 -0.000002361 -0.000001689 2 9 0.000000330 -0.000001741 -0.000000348 3 9 -0.000000234 0.000001083 0.000000223 4 8 -0.000000220 0.000001125 0.000000452 5 7 -0.000000086 -0.000000719 0.000002466 6 7 0.000000187 -0.000000145 -0.000001284 7 7 -0.000000082 0.000000244 0.000002869 8 7 0.000000008 -0.000000858 0.000004254 9 7 -0.000000299 0.000001793 -0.000000470 10 6 -0.000000077 0.000000045 0.000000189 11 6 0.000000022 -0.000000258 -0.000001285 12 6 0.000000138 -0.000000990 0.000001055 13 6 -0.000000118 0.000000312 0.000000150 14 6 -0.000000083 0.000000805 -0.000002131 15 6 0.000000058 -0.000000879 -0.000001118 16 6 0.000000105 -0.000000560 -0.000000177 17 6 -0.000000206 0.000001507 0.000000535 18 6 0.000000224 -0.000000953 -0.000001090 19 6 0.000000125 -0.000000345 -0.000000024 20 6 -0.000000346 0.000001790 0.000000427 21 6 0.000000221 -0.000001394 0.000003029 22 6 0.000000398 -0.000002154 -0.000001538 23 6 -0.000000160 0.000000833 0.000000248 24 6 0.000000135 -0.000000359 -0.000001101 25 6 -0.000000205 0.000000299 0.000003969 26 6 0.000000242 -0.000001033 -0.000001320 27 6 -0.000000151 0.000000877 -0.000000728 28 6 0.000000103 -0.000000496 -0.000001132 29 6 -0.000000243 0.000001441 -0.000000567 30 6 -0.000000091 0.000000764 -0.000000771 31 6 -0.000000209 0.000001326 -0.000000615 32 1 0.000000252 -0.000001022 -0.000001525 33 1 0.000000171 -0.000001102 0.000001098 34 1 0.000000331 -0.000001865 0.000000751 35 1 -0.000000212 0.000001555 -0.000001856 36 1 -0.000000135 0.000001193 -0.000002103 37 1 0.000000010 0.000000525 -0.000003078 38 1 -0.000000249 0.000001203 0.000001388 39 1 -0.000000430 0.000002233 0.000000597 40 1 0.000000199 -0.000001083 -0.000000271 41 1 -0.000000525 0.000002714 0.000000638 42 1 0.000000337 -0.000002224 0.000002750 43 1 0.000000547 -0.000002891 -0.000001747 44 1 -0.000000321 0.000000955 0.000004693 45 1 0.000000408 -0.000001976 -0.000001665 46 1 -0.000000248 0.000001391 -0.000000543 47 1 0.000000227 -0.000000999 -0.000001353 48 1 -0.000000427 0.000002395 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004693 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000178 RMS 0.000000025 Search for a local minimum. Step number 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 DE= 4.68D-11 DEPred=-1.73D-12 R=-2.70D+01 Trust test=-2.70D+01 RLast= 1.66D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00261 0.00279 0.00352 0.00510 Eigenvalues --- 0.00589 0.00975 0.01313 0.01460 0.01495 Eigenvalues --- 0.01798 0.01909 0.01955 0.02052 0.02063 Eigenvalues --- 0.02125 0.02133 0.02159 0.02163 0.02175 Eigenvalues --- 0.02176 0.02192 0.02202 0.02213 0.02231 Eigenvalues --- 0.02240 0.02261 0.02268 0.02285 0.02465 Eigenvalues --- 0.02506 0.02645 0.02742 0.02909 0.03895 Eigenvalues --- 0.04816 0.04945 0.05447 0.05598 0.05687 Eigenvalues --- 0.05736 0.05837 0.06194 0.06629 0.06972 Eigenvalues --- 0.07383 0.08162 0.08478 0.09312 0.12365 Eigenvalues --- 0.14520 0.14736 0.15619 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16050 0.16088 0.16156 0.16828 0.17348 Eigenvalues --- 0.17787 0.18891 0.19864 0.21936 0.22106 Eigenvalues --- 0.22693 0.22734 0.23324 0.23800 0.24084 Eigenvalues --- 0.24241 0.24630 0.24774 0.24881 0.25009 Eigenvalues --- 0.25057 0.25765 0.25840 0.26173 0.26823 Eigenvalues --- 0.27638 0.28292 0.29204 0.29632 0.30822 Eigenvalues --- 0.32406 0.32794 0.33901 0.34436 0.34482 Eigenvalues --- 0.34500 0.34543 0.34817 0.34937 0.35276 Eigenvalues --- 0.35396 0.35420 0.35471 0.35493 0.35540 Eigenvalues --- 0.35556 0.35631 0.35734 0.35979 0.36030 Eigenvalues --- 0.36424 0.41346 0.41912 0.42363 0.42380 Eigenvalues --- 0.42898 0.44316 0.44962 0.45638 0.46259 Eigenvalues --- 0.46656 0.46671 0.47359 0.47455 0.47590 Eigenvalues --- 0.47911 0.48771 0.49038 0.50005 0.52092 Eigenvalues --- 0.53179 0.54007 0.55797 0.56759 0.61128 Eigenvalues --- 0.63366 0.66708 1.26275 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 51 50 49 48 47 46 45 44 43 42 RFO step: Lambda=-5.21783200D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.51114598D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 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A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -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 0.000012 0.000004 NO Predicted change in Energy=-1.296600D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720603 2.572120 2 9 0 -3.568663 -1.110780 1.745522 3 9 0 -7.012484 -1.111375 -1.421964 4 8 0 -0.870881 0.268614 -1.268148 5 7 0 -2.116367 2.042199 0.709443 6 7 0 1.546301 -1.023606 0.239130 7 7 0 -1.807973 2.736005 -0.408265 8 7 0 -3.470206 3.763718 0.716444 9 7 0 8.641669 0.969556 -1.663907 10 6 0 -1.557700 -0.217220 -0.142860 11 6 0 -0.888940 -1.569582 0.262736 12 6 0 -1.426299 0.804077 1.011935 13 6 0 -3.036612 -0.461811 -0.473750 14 6 0 -0.805622 -2.526572 -0.929587 15 6 0 0.475064 -1.390099 0.874458 16 6 0 -3.968621 -0.892774 0.471576 17 6 0 -3.517903 -0.264001 -1.770258 18 6 0 2.648258 -0.974219 1.063730 19 6 0 -5.305126 -1.117966 0.185344 20 6 0 -4.850778 -0.476841 -2.109084 21 6 0 -3.108903 2.666780 1.363133 22 6 0 2.400797 -1.320551 2.369777 23 6 0 -5.723949 -0.900678 -1.119187 24 6 0 3.942807 -0.566296 0.498535 25 6 0 -2.650066 3.756347 -0.359998 26 6 0 5.123701 -0.597723 1.256084 27 6 0 4.007694 -0.131736 -0.833815 28 6 0 6.332103 -0.203673 0.705807 29 6 0 5.211372 0.264022 -1.395380 30 6 0 6.383508 0.231341 -0.627061 31 6 0 7.628225 0.638194 -1.199035 32 1 0 -1.532968 -2.012619 1.028644 33 1 0 -0.366503 1.026403 1.160717 34 1 0 -1.844471 0.412608 1.939185 35 1 0 -0.148431 -2.116445 -1.697672 36 1 0 -1.795882 -2.689944 -1.362432 37 1 0 -0.407203 -3.492172 -0.607325 38 1 0 -1.058946 1.225534 -1.330626 39 1 0 -2.811913 0.059087 -2.526917 40 1 0 -5.991245 -1.450681 0.954966 41 1 0 -5.211353 -0.319956 -3.119392 42 1 0 -3.524107 2.297225 2.290468 43 1 0 3.083839 -1.358045 3.206302 44 1 0 -2.663322 4.517482 -1.128076 45 1 0 5.106111 -0.939038 2.285865 46 1 0 3.095977 -0.108453 -1.420065 47 1 0 7.239289 -0.232878 1.299866 48 1 0 5.250628 0.599963 -2.426203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748954 4.678982 0.000000 4 O 4.617837 4.273519 6.296612 0.000000 5 N 5.082429 3.622692 6.201604 2.933889 0.000000 6 N 2.562503 5.332886 8.718930 3.128017 4.799530 7 N 5.939316 4.747271 6.551096 2.775888 1.351201 8 N 7.163238 4.982914 6.394299 4.786528 2.190105 9 N 9.353916 12.846954 15.793712 9.546547 11.068817 10 C 3.866020 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096784 6.367571 2.392258 3.840714 12 C 3.678917 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918367 14 C 3.914629 4.098179 6.385167 2.816372 5.027737 15 C 1.750889 4.145901 7.836748 3.025501 4.303883 16 C 5.228881 1.352935 3.591432 3.737841 3.478720 17 C 6.258853 3.616673 3.612679 2.746364 3.664939 18 C 2.538598 6.255685 9.976343 4.400753 5.650305 19 C 6.534255 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665476 21 C 5.965242 3.824599 6.104848 4.205185 1.342587 22 C 1.712817 6.005677 10.150415 5.144300 5.871079 23 C 7.495342 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633716 11.135701 5.195175 6.600176 25 C 7.080894 5.382004 6.622174 4.019269 2.089699 26 C 4.705557 8.721237 12.438761 6.561807 7.725710 27 C 4.975188 8.063044 11.079257 4.914206 6.679204 28 C 6.080283 9.996450 13.543609 7.483484 8.741888 29 C 6.293189 9.425728 12.301019 6.083585 7.828662 30 C 6.768106 10.318728 13.486563 7.282757 8.792800 31 C 8.193123 11.708955 14.746561 8.507419 10.028489 32 H 2.769296 2.339077 6.069829 3.304185 4.108990 33 H 3.283219 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308907 6.350450 3.354937 2.059554 35 H 4.380736 4.956302 6.942723 2.528820 5.192426 36 H 4.784359 3.910996 5.450538 3.101223 5.175766 37 H 3.818521 4.604536 7.068350 3.846453 5.940066 38 H 5.212973 4.606487 6.396414 0.977224 2.438639 39 H 6.468251 4.493885 4.498411 2.322931 3.858827 40 H 6.935511 2.570878 2.609187 5.840919 5.222563 41 H 8.358549 5.195308 2.598399 4.755335 5.460649 42 H 5.871162 3.451586 6.129395 4.880432 2.132231 43 H 2.447697 6.815483 11.109340 6.189228 6.696127 44 H 8.014997 6.383928 7.119383 4.613604 3.130920 45 H 4.437184 8.693283 12.674306 7.057894 7.971014 46 H 4.904183 7.446008 10.158093 3.987634 6.027324 47 H 6.780323 10.852702 14.535926 8.521798 9.646392 48 H 7.116508 9.905040 12.422604 6.238891 8.135413 6 7 8 9 10 6 N 0.000000 7 N 5.079857 0.000000 8 N 6.950658 2.254814 0.000000 9 N 7.611734 10.672019 12.655866 0.000000 10 C 3.229705 2.975670 4.499328 10.380229 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574074 2.427959 3.608926 10.418805 1.547212 13 C 4.671927 3.426349 4.411311 11.825715 1.535088 14 C 3.025945 5.382490 7.026890 10.100171 2.552973 15 C 1.298271 4.886959 6.492454 8.871568 2.557872 16 C 5.521369 4.313996 4.689489 12.924705 2.578071 17 C 5.500982 3.711997 4.733761 12.222445 2.548138 18 C 1.377212 5.982518 7.746242 6.865803 4.440607 19 C 6.852288 5.237895 5.242122 14.222889 3.868109 20 C 6.836350 4.740658 5.279388 13.577054 3.844191 21 C 6.045929 2.198878 1.323639 12.252326 3.604400 22 C 2.314735 6.472010 7.940529 7.775839 4.816678 23 C 7.397071 5.391266 5.495952 14.497085 4.333354 24 C 2.453501 6.693201 8.587740 5.395767 5.548768 25 C 6.388772 1.323839 1.353296 11.703405 4.126700 26 C 3.743443 7.869683 9.652390 4.833095 6.836882 27 C 2.829328 6.498231 8.573031 4.834835 5.608773 28 C 4.877908 8.726036 10.574761 3.510855 7.935327 29 C 4.214541 7.507083 9.595701 3.512382 6.900778 30 C 5.071859 8.568639 10.553596 2.592162 7.968591 31 C 6.466816 9.698864 11.688163 1.163175 9.285928 32 H 3.329170 4.968880 6.100528 10.939216 2.143943 33 H 2.951386 2.731717 4.162121 9.440810 2.159829 34 H 4.055889 3.303034 3.920211 11.101874 2.194045 35 H 2.795999 5.287997 7.172061 9.316137 2.830288 36 H 4.063480 5.509220 6.983899 11.064597 2.767391 37 H 3.259828 6.386859 7.986382 10.144233 3.502097 38 H 3.782866 1.921800 4.055497 9.709713 1.934187 39 H 5.274208 3.558437 4.967598 11.522079 2.707974 40 H 7.583495 6.073426 5.796765 15.061149 4.731064 41 H 7.578963 5.317152 5.866995 13.988835 4.713754 42 H 6.398824 3.228127 2.151989 12.861023 4.013761 43 H 3.358569 7.331860 8.682590 7.747653 5.836288 44 H 7.091815 2.103190 2.149762 11.860764 4.960892 45 H 4.107131 8.280629 9.906170 5.634146 7.129243 46 H 2.447842 5.758768 7.916638 5.654756 4.826986 47 H 5.844700 9.673930 11.445805 3.492344 8.914523 48 H 4.843761 7.645822 9.794822 3.495262 7.227363 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904865 3.073816 0.000000 15 C 1.505631 2.906628 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825849 4.489542 17 C 3.570581 3.640906 1.397033 3.630761 4.920000 18 C 3.675298 4.446014 5.911358 4.279299 2.220710 19 C 4.439893 4.407131 2.451755 4.844872 5.827481 20 C 4.745079 4.807137 2.442487 4.685712 6.172533 21 C 4.907736 2.534592 3.628698 6.126384 5.435245 22 C 3.914589 4.583061 6.195846 4.756197 2.439111 23 C 5.072913 5.090939 2.798387 5.183572 6.530077 24 C 4.940442 5.564962 7.047592 5.331960 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146237 26 C 6.171151 6.702773 8.342752 6.607154 4.731102 27 C 5.219851 5.814707 7.061221 5.377027 4.120819 28 C 7.362437 7.829565 9.446206 7.682285 5.978374 29 C 6.582192 7.081349 8.330995 6.648954 5.506441 30 C 7.544771 8.000465 9.446832 7.705920 6.308196 31 C 8.919257 9.322034 10.745920 9.012110 7.718877 32 H 1.094381 2.818765 2.631186 2.151244 2.107960 33 H 2.796148 1.093038 3.466373 4.145579 2.574812 34 H 2.766333 1.089913 2.829853 4.236490 3.124682 35 H 2.165782 4.183822 3.546461 1.090898 2.744481 36 H 2.172309 4.240565 2.700693 1.093005 3.442451 37 H 2.164585 4.703012 4.014315 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781971 3.749281 39 H 3.759329 3.872778 2.130098 3.641745 4.947091 40 H 5.150421 5.091748 3.427674 5.621367 6.467093 41 H 5.628819 5.714713 3.427687 5.392111 7.030745 42 H 5.099804 2.874880 3.935840 6.405305 5.620926 43 H 4.948970 5.461810 7.197635 5.796460 3.499176 44 H 6.491158 4.460857 5.035955 7.287602 6.982773 45 H 6.358559 6.879951 8.610874 6.914332 4.862316 46 H 4.565773 5.215201 6.215225 4.616313 3.711690 47 H 8.302440 8.732159 10.430353 8.657487 6.875672 48 H 7.044971 7.512910 8.580081 6.978054 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643822 6.823301 0.000000 19 C 1.385238 2.783487 8.003033 0.000000 20 C 2.758806 1.391640 8.157799 2.425257 0.000000 21 C 3.768875 4.309861 6.818462 4.531544 4.997277 22 C 6.660004 7.299808 1.373659 8.012119 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918208 7.803909 1.470274 9.269666 9.172504 25 C 4.903513 4.348009 7.244136 5.577246 5.081567 26 C 9.130873 9.162283 2.511288 10.496551 10.527545 27 C 8.118179 7.584789 2.481637 9.420188 8.956447 28 C 10.326406 10.156631 3.780551 11.684688 11.534950 29 C 9.439067 8.753261 3.761651 10.724053 10.114599 30 C 10.470780 9.979489 4.273669 11.794270 11.353727 31 C 11.816161 11.197161 5.702636 13.125250 12.561728 32 H 2.738026 3.851167 4.308382 3.967460 4.817864 33 H 4.139253 4.493003 3.619486 5.471715 5.749788 34 H 2.893081 4.125306 4.782711 4.170702 5.120302 35 H 4.560357 3.845797 4.092858 5.579804 4.996962 36 H 3.363659 3.002812 5.346060 4.145060 3.845479 37 H 4.539229 4.631410 4.297482 5.500439 5.576098 38 H 4.025093 2.908343 4.931045 5.081358 4.228720 39 H 3.351862 1.084131 6.616188 3.867548 2.149133 40 H 2.153121 3.866843 8.653314 1.083410 3.411368 41 H 3.842857 2.165887 8.927489 3.401013 1.084135 42 H 3.698926 4.800981 7.092625 4.389431 5.367640 43 H 7.578417 8.339429 2.219835 8.919561 9.591038 44 H 5.790817 4.899519 7.948313 6.361012 5.539910 45 H 9.254434 9.554131 2.745158 10.622526 10.893523 46 H 7.355408 6.624971 2.668191 8.612491 7.985073 47 H 11.257832 11.186769 4.656491 12.624892 12.563844 48 H 9.778545 8.835374 4.629256 11.008878 10.163586 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072192 8.852156 0.000000 24 C 7.805570 2.539338 9.806886 0.000000 25 C 2.089705 7.664059 5.631431 7.930215 0.000000 26 C 8.856874 3.029356 11.108789 1.403345 9.055447 27 C 7.956395 3.776029 9.766144 1.402929 7.724472 28 C 9.889599 4.412638 12.213305 2.425529 9.874060 29 C 9.088983 4.958488 11.000638 2.426025 8.664327 30 C 9.999906 5.220286 12.170217 2.803607 9.700643 31 C 11.223448 6.625640 13.440798 4.232593 10.773585 32 H 4.948963 4.213325 4.838792 5.688320 6.037981 33 H 3.201963 3.824653 6.133011 4.641694 3.870379 34 H 2.648002 4.605600 5.111625 6.043700 4.137127 35 H 6.404074 4.865814 5.735776 4.895357 6.522058 36 H 6.152010 5.780721 4.323234 6.395751 6.579452 37 H 7.008180 4.632919 5.936803 5.357823 7.591617 38 H 3.679110 5.669687 5.131056 5.619076 3.143056 39 H 4.692628 7.283774 3.373841 7.427699 4.288527 40 H 5.042616 8.511462 2.162420 9.983779 6.325009 41 H 5.782207 9.438061 2.144951 9.846255 5.548937 42 H 1.081164 6.942557 5.166395 8.195461 3.149278 43 H 7.612263 1.080614 9.823246 2.949016 8.470725 44 H 3.135245 8.483096 6.222859 8.493033 1.081409 45 H 9.018858 2.733371 11.352799 2.164892 9.444867 46 H 7.344974 4.039227 8.860544 2.146571 7.005529 47 H 10.746957 5.073336 13.203912 3.408825 10.792053 48 H 9.408112 5.900113 11.153544 3.409494 8.755167 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140473 8.076872 7.519648 8.393290 33 H 5.726187 4.945002 6.825786 6.182843 7.027868 34 H 7.074095 6.498744 8.292007 7.805531 8.620796 35 H 6.231097 4.686010 7.171662 5.872435 7.023143 36 H 7.688605 6.364382 8.747760 7.604512 8.716485 37 H 6.514678 5.552940 7.612936 6.804293 7.744591 38 H 6.945535 5.268760 7.798544 6.343940 7.541455 39 H 8.815695 7.029228 9.702195 8.105275 9.391214 40 H 11.151692 10.242955 12.388786 11.574236 12.588348 41 H 11.226544 9.500006 12.161293 10.580474 11.872508 42 H 9.177977 8.508174 10.291284 9.696803 10.532839 43 H 2.922752 4.322023 4.258670 5.322873 5.301758 44 H 9.617030 8.136601 10.323280 8.954003 10.023331 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344748 3.257873 0.000000 34 H 9.981547 2.609185 1.779648 0.000000 35 H 8.265171 3.059496 4.253872 4.743352 0.000000 36 H 9.995849 2.499027 4.713877 4.530879 1.776339 37 H 9.054178 2.476452 4.852334 4.878295 1.774386 38 H 8.707997 4.034412 2.593437 3.459706 3.483185 39 H 10.540167 4.309256 4.529280 4.583339 3.537616 40 H 13.946077 4.494155 6.149471 4.651480 6.451217 41 H 13.017703 5.796708 6.603377 6.120600 5.557143 42 H 11.802692 4.912392 3.586334 2.548796 6.839658 43 H 6.636521 5.146414 4.666355 5.387860 5.922137 44 H 10.998630 6.969316 4.764618 5.189277 7.117450 45 H 4.581839 6.841824 5.922703 7.089268 6.698139 46 H 4.598653 5.572177 4.465098 5.997007 3.825609 47 H 2.674798 8.955084 7.710591 9.129078 8.192158 48 H 2.675887 8.048523 6.678324 8.332596 6.087649 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984351 4.817124 0.000000 39 H 3.153652 4.698820 2.421695 0.000000 40 H 4.950472 6.147354 6.059177 4.950865 0.000000 41 H 4.513224 6.281186 4.778149 2.500402 4.299670 42 H 6.418902 7.185361 4.509752 5.359448 4.681573 43 H 6.816082 5.593355 6.664928 8.344937 9.350628 44 H 7.263220 8.337614 3.667693 4.675053 7.143745 45 H 8.000828 6.729463 7.468085 9.319562 11.188582 46 H 5.531520 4.937851 4.364734 6.013016 9.487884 47 H 9.734439 8.528142 8.826502 10.759004 13.290937 48 H 7.849102 7.215604 6.434466 8.081291 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242036 0.000000 43 H 10.483427 7.606886 0.000000 44 H 5.818815 4.166165 9.291852 0.000000 45 H 11.664053 9.217054 2.261052 10.089236 0.000000 46 H 8.481992 7.961210 4.792170 7.392838 4.297025 47 H 13.211961 11.101054 4.708318 11.248223 2.453834 48 H 10.525199 10.105625 6.344595 8.925396 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801853971 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 904. Iteration 1 A*A^-1 deviation from orthogonality is 2.69D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 904. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2340 1768. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000367 -0.000002400 -0.000001573 2 9 0.000000329 -0.000001765 -0.000000305 3 9 -0.000000169 0.000001085 0.000000227 4 8 -0.000000199 0.000001138 0.000000507 5 7 0.000000158 -0.000000777 0.000002227 6 7 -0.000000068 -0.000000245 -0.000000930 7 7 -0.000000202 0.000000387 0.000002961 8 7 -0.000000003 -0.000000753 0.000004063 9 7 -0.000000357 0.000001766 -0.000000450 10 6 0.000000042 0.000000099 0.000000105 11 6 0.000000181 -0.000000328 -0.000001156 12 6 0.000000194 -0.000001021 0.000001042 13 6 -0.000000002 0.000000334 0.000000184 14 6 -0.000000073 0.000000831 -0.000002117 15 6 0.000000363 -0.000000728 -0.000001471 16 6 0.000000099 -0.000000576 -0.000000020 17 6 -0.000000376 0.000001528 0.000000305 18 6 0.000000210 -0.000000892 -0.000001481 19 6 -0.000000021 -0.000000366 -0.000000120 20 6 -0.000000338 0.000001783 0.000000478 21 6 0.000000085 -0.000001336 0.000003082 22 6 0.000000447 -0.000002119 -0.000001572 23 6 -0.000000141 0.000000848 0.000000186 24 6 0.000000071 -0.000000363 -0.000001113 25 6 -0.000000136 0.000000181 0.000004033 26 6 0.000000186 -0.000001010 -0.000001362 27 6 -0.000000133 0.000000867 -0.000000677 28 6 0.000000110 -0.000000486 -0.000001150 29 6 -0.000000307 0.000001409 -0.000000537 30 6 -0.000000164 0.000000734 -0.000000766 31 6 -0.000000083 0.000001372 -0.000000661 32 1 0.000000226 -0.000001023 -0.000001512 33 1 0.000000159 -0.000001118 0.000001091 34 1 0.000000285 -0.000001884 0.000000812 35 1 -0.000000229 0.000001541 -0.000001850 36 1 -0.000000156 0.000001180 -0.000002119 37 1 -0.000000000 0.000000540 -0.000003098 38 1 -0.000000278 0.000001161 0.000001407 39 1 -0.000000426 0.000002249 0.000000622 40 1 0.000000219 -0.000001093 -0.000000241 41 1 -0.000000497 0.000002711 0.000000690 42 1 0.000000279 -0.000002281 0.000002862 43 1 0.000000634 -0.000002901 -0.000001622 44 1 -0.000000333 0.000000937 0.000004743 45 1 0.000000420 -0.000001982 -0.000001608 46 1 -0.000000205 0.000001385 -0.000000529 47 1 0.000000246 -0.000000999 -0.000001333 48 1 -0.000000413 0.000002380 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004743 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000035 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= -8.19D-12 DEPred=-1.30D-12 R= 6.31D+00 Trust test= 6.31D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00205 0.00277 0.00349 0.00532 Eigenvalues --- 0.00602 0.00977 0.01323 0.01460 0.01495 Eigenvalues --- 0.01798 0.01913 0.01962 0.02052 0.02063 Eigenvalues --- 0.02125 0.02133 0.02159 0.02162 0.02175 Eigenvalues --- 0.02176 0.02192 0.02202 0.02213 0.02231 Eigenvalues --- 0.02240 0.02261 0.02269 0.02285 0.02464 Eigenvalues --- 0.02506 0.02643 0.02744 0.02909 0.03897 Eigenvalues --- 0.04851 0.04942 0.05448 0.05601 0.05689 Eigenvalues --- 0.05746 0.05835 0.06209 0.06627 0.06978 Eigenvalues --- 0.07403 0.08188 0.08485 0.09312 0.12455 Eigenvalues --- 0.14618 0.14925 0.15649 0.15962 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16052 0.16090 0.16161 0.16848 0.17363 Eigenvalues --- 0.17792 0.18893 0.19888 0.21945 0.22182 Eigenvalues --- 0.22724 0.22826 0.23333 0.23865 0.24093 Eigenvalues --- 0.24304 0.24629 0.24776 0.24882 0.25013 Eigenvalues --- 0.25057 0.25772 0.25844 0.26235 0.26852 Eigenvalues --- 0.27657 0.28330 0.29203 0.29634 0.30970 Eigenvalues --- 0.32401 0.32879 0.34056 0.34437 0.34487 Eigenvalues --- 0.34502 0.34548 0.34815 0.34989 0.35322 Eigenvalues --- 0.35396 0.35423 0.35479 0.35495 0.35541 Eigenvalues --- 0.35557 0.35633 0.35714 0.35994 0.36108 Eigenvalues --- 0.36496 0.41365 0.41926 0.42384 0.42522 Eigenvalues --- 0.42904 0.44437 0.44993 0.45645 0.46261 Eigenvalues --- 0.46666 0.46697 0.47376 0.47466 0.47602 Eigenvalues --- 0.47962 0.48778 0.49115 0.49984 0.52086 Eigenvalues --- 0.53170 0.54059 0.55840 0.56779 0.61150 Eigenvalues --- 0.63469 0.66704 1.26420 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 52 51 50 49 48 47 46 45 44 43 RFO step: Lambda=-1.86995215D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.14446056D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006330 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45337 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 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-3.14115 D83 3.13212 0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13891 0.00000 0.00000 0.00001 0.00001 3.13892 D88 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05096 -0.00000 0.00000 -0.00006 -0.00006 -3.05102 D90 0.09124 -0.00000 0.00000 -0.00006 -0.00006 0.09117 D91 0.09489 -0.00000 0.00000 -0.00007 -0.00007 0.09482 D92 -3.04610 -0.00000 0.00000 -0.00007 -0.00007 -3.04618 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13678 -0.00000 0.00000 -0.00001 -0.00001 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13035 D105 3.13762 0.00000 0.00000 0.00001 0.00001 3.13763 D106 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00001 0.00001 3.13250 D112 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000396 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-1.565813D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720552 2.572127 2 9 0 -3.568674 -1.110813 1.745503 3 9 0 -7.012464 -1.111391 -1.422018 4 8 0 -0.870876 0.268658 -1.268117 5 7 0 -2.116402 2.042198 0.709486 6 7 0 1.546310 -1.023596 0.239128 7 7 0 -1.808001 2.736029 -0.408204 8 7 0 -3.470275 3.763692 0.716492 9 7 0 8.641698 0.969453 -1.663953 10 6 0 -1.557702 -0.217201 -0.142845 11 6 0 -0.888932 -1.569563 0.262736 12 6 0 -1.426323 0.804080 1.011967 13 6 0 -3.036608 -0.461801 -0.473753 14 6 0 -0.805608 -2.526539 -0.929597 15 6 0 0.475071 -1.390074 0.874459 16 6 0 -3.968622 -0.892789 0.471556 17 6 0 -3.517889 -0.263973 -1.770262 18 6 0 2.648266 -0.974198 1.063729 19 6 0 -5.305122 -1.117991 0.185307 20 6 0 -4.850758 -0.476821 -2.109105 21 6 0 -3.108963 2.666749 1.363169 22 6 0 2.400801 -1.320507 2.369781 23 6 0 -5.723934 -0.900685 -1.119223 24 6 0 3.942818 -0.566295 0.498528 25 6 0 -2.650115 3.756355 -0.359935 26 6 0 5.123699 -0.597642 1.256100 27 6 0 4.007723 -0.131838 -0.833855 28 6 0 6.332105 -0.203618 0.705814 29 6 0 5.211405 0.263894 -1.395430 30 6 0 6.383529 0.231289 -0.627088 31 6 0 7.628250 0.638115 -1.199072 32 1 0 -1.532956 -2.012613 1.028640 33 1 0 -0.366530 1.026416 1.160761 34 1 0 -1.844498 0.412593 1.939208 35 1 0 -0.148426 -2.116396 -1.697681 36 1 0 -1.795868 -2.689920 -1.362439 37 1 0 -0.407175 -3.492138 -0.607347 38 1 0 -1.058950 1.225576 -1.330583 39 1 0 -2.811896 0.059137 -2.526909 40 1 0 -5.991244 -1.450726 0.954918 41 1 0 -5.211325 -0.319922 -3.119413 42 1 0 -3.524177 2.297170 2.290490 43 1 0 3.083841 -1.357996 3.206308 44 1 0 -2.663371 4.517502 -1.128000 45 1 0 5.106096 -0.938869 2.285910 46 1 0 3.096017 -0.108614 -1.420123 47 1 0 7.239280 -0.232762 1.299892 48 1 0 5.250675 0.599753 -2.426279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748962 4.678983 0.000000 4 O 4.617814 4.273519 6.296612 0.000000 5 N 5.082398 3.622693 6.201601 2.933888 0.000000 6 N 2.562503 5.332901 8.718929 3.128018 4.799561 7 N 5.939282 4.747274 6.551098 2.775891 1.351201 8 N 7.163210 4.982905 6.394276 4.786524 2.190105 9 N 9.353919 12.846987 15.793709 9.546563 11.068908 10 C 3.866005 2.899726 5.673649 1.405001 2.478608 11 C 2.834542 3.096784 6.367571 2.392257 3.840714 12 C 3.678888 2.965562 6.387354 2.407069 1.449359 13 C 5.018246 2.372638 4.138672 2.419706 2.918363 14 C 3.914644 4.098168 6.385154 2.816378 5.027737 15 C 1.750890 4.145911 7.836750 3.025491 4.303887 16 C 5.228885 1.352935 3.591432 3.737841 3.478718 17 C 6.258847 3.616673 3.612679 2.746365 3.664934 18 C 2.538598 6.255703 9.976345 4.400745 5.650327 19 C 6.534262 2.334420 2.344899 4.868036 4.519900 20 C 7.402937 4.111410 2.355364 4.135512 4.665471 21 C 5.965216 3.824590 6.104828 4.205180 1.342587 22 C 1.712817 6.005691 10.150420 5.144280 5.871072 23 C 7.495347 3.591094 1.340295 4.994167 5.001902 24 C 3.980068 7.633739 11.135701 5.195174 6.600219 25 C 7.080862 5.382001 6.622164 4.019268 2.089699 26 C 4.705557 8.721251 12.438759 6.561789 7.725711 27 C 4.975190 8.063081 11.079259 4.914235 6.679315 28 C 6.080284 9.996469 13.543606 7.483474 8.741910 29 C 6.293191 9.425766 12.301020 6.083615 7.828780 30 C 6.768108 10.318758 13.486561 7.282767 8.792875 31 C 8.193125 11.708987 14.746558 8.507432 10.028574 32 H 2.769299 2.339078 6.069838 3.304186 4.108986 33 H 3.283182 3.894020 7.443749 2.593841 2.073045 34 H 3.416190 2.308911 6.350452 3.354936 2.059554 35 H 4.380751 4.956291 6.942698 2.528823 5.192427 36 H 4.784370 3.910975 5.450521 3.101240 5.175766 37 H 3.818546 4.604529 7.068344 3.846456 5.940066 38 H 5.212944 4.606488 6.396413 0.977224 2.438639 39 H 6.468242 4.493885 4.498410 2.322932 3.858821 40 H 6.935522 2.570877 2.609188 5.840919 5.222562 41 H 8.358547 5.195307 2.598398 4.755336 5.460644 42 H 5.871141 3.451570 6.129368 4.880426 2.132232 43 H 2.447696 6.815498 11.109347 6.189206 6.696116 44 H 8.014963 6.383927 7.119375 4.613605 3.130920 45 H 4.437185 8.693287 12.674304 7.057863 7.970969 46 H 4.904185 7.446053 10.158098 3.987691 6.027482 47 H 6.780323 10.852715 14.535921 8.521779 9.646389 48 H 7.116510 9.905086 12.422606 6.238938 8.135570 6 7 8 9 10 6 N 0.000000 7 N 5.079883 0.000000 8 N 6.950692 2.254814 0.000000 9 N 7.611734 10.672109 12.655993 0.000000 10 C 3.229716 2.975673 4.499322 10.380254 0.000000 11 C 2.495804 4.453422 5.942460 10.049460 1.562252 12 C 3.574104 2.427960 3.608926 10.418874 1.547212 13 C 4.671932 3.426351 4.411297 11.825730 1.535087 14 C 3.025933 5.382496 7.026882 10.100140 2.552973 15 C 1.298270 4.886959 6.492458 8.871567 2.557871 16 C 5.521377 4.313998 4.689473 12.924725 2.578070 17 C 5.500980 3.711998 4.733740 12.222446 2.548138 18 C 1.377213 5.982531 7.746270 6.865803 4.440611 19 C 6.852294 5.237898 5.242103 14.222903 3.868109 20 C 6.836347 4.740658 5.279364 13.577049 3.844191 21 C 6.045963 2.198878 1.323639 12.252441 3.604394 22 C 2.314734 6.471993 7.940527 7.775842 4.816671 23 C 7.397072 5.391268 5.495930 14.497087 4.333354 24 C 2.453501 6.693237 8.587796 5.395768 5.548779 25 C 6.388801 1.323839 1.353296 11.703517 4.126698 26 C 3.743445 7.869672 9.652398 4.833096 6.836878 27 C 2.829325 6.498344 8.573166 4.834835 5.608809 28 C 4.877909 8.726047 10.574796 3.510856 7.935330 29 C 4.214538 7.507205 9.595851 3.512382 6.900814 30 C 5.071859 8.568710 10.553696 2.592162 7.968612 31 C 6.466815 9.698946 11.688279 1.163175 9.285951 32 H 3.329168 4.968880 6.100519 10.939212 2.143944 33 H 2.951425 2.731715 4.162125 9.440891 2.159829 34 H 4.055920 3.303034 3.920210 11.101944 2.194046 35 H 2.795991 5.288002 7.172053 9.316108 2.830286 36 H 4.063472 5.509231 6.983888 11.064569 2.767394 37 H 3.259804 6.386864 7.986375 10.144176 3.502098 38 H 3.782875 1.921803 4.055494 9.709753 1.934187 39 H 5.274204 3.558436 4.967579 11.522074 2.707975 40 H 7.583502 6.073429 5.796748 15.061166 4.731063 41 H 7.578956 5.317152 5.866969 13.988821 4.713754 42 H 6.398860 3.228127 2.151990 12.861141 4.013752 43 H 3.358569 7.331838 8.682586 7.747659 5.836280 44 H 7.091841 2.103191 2.149761 11.860880 4.960892 45 H 4.107137 8.280571 9.906123 5.634145 7.129225 46 H 2.447835 5.758938 7.916821 5.654756 4.827041 47 H 5.844703 9.673914 11.445810 3.492345 8.914517 48 H 4.843756 7.645993 9.795023 3.495262 7.227412 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531145 3.904867 3.073809 0.000000 15 C 1.505631 2.906634 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825837 4.489547 17 C 3.570583 3.640904 1.397034 3.630757 4.919998 18 C 3.675298 4.446035 5.911361 4.279294 2.220710 19 C 4.439893 4.407131 2.451755 4.844858 5.827486 20 C 4.745080 4.807136 2.442487 4.685705 6.172531 21 C 4.907731 2.534592 3.628683 6.126375 5.435251 22 C 3.914589 4.583056 6.195843 4.756202 2.439111 23 C 5.072914 5.090939 2.798388 5.183560 6.530079 24 C 4.940441 5.565000 7.047598 5.331946 3.584022 25 C 5.644012 3.477888 4.237354 6.572783 6.146238 26 C 6.171153 6.702777 8.342749 6.607162 4.731104 27 C 5.219846 5.814796 7.061242 5.376980 4.120816 28 C 7.362438 7.829584 9.446207 7.682283 5.978375 29 C 6.582187 7.081440 8.331017 6.648906 5.506439 30 C 7.544769 8.000523 9.446844 7.705895 6.308196 31 C 8.919255 9.322099 10.745934 9.012081 7.718877 32 H 1.094381 2.818760 2.631193 2.151244 2.107961 33 H 2.796150 1.093038 3.466373 4.145585 2.574817 34 H 2.766334 1.089913 2.829854 4.236489 3.124692 35 H 2.165782 4.183825 3.546447 1.090898 2.744484 36 H 2.172309 4.240566 2.700687 1.093005 3.442451 37 H 2.164586 4.703013 4.014313 1.093149 2.718966 38 H 3.221858 2.408352 2.737248 3.781976 3.749274 39 H 3.759332 3.872777 2.130099 3.641747 4.947087 40 H 5.150420 5.091749 3.427674 5.621352 6.467099 41 H 5.628820 5.714711 3.427687 5.392105 7.030742 42 H 5.099796 2.874879 3.935821 6.405291 5.620934 43 H 4.948970 5.461802 7.197632 5.796466 3.499176 44 H 6.491159 4.460857 5.035951 7.287604 6.982773 45 H 6.358566 6.879920 8.610863 6.914363 4.862322 46 H 4.565764 5.215326 6.215259 4.616238 3.711685 47 H 8.302443 8.732160 10.430348 8.657497 6.875674 48 H 7.044963 7.513028 8.580111 6.977988 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643832 6.823297 0.000000 19 C 1.385239 2.783488 8.003042 0.000000 20 C 2.758805 1.391640 8.157795 2.425257 0.000000 21 C 3.768860 4.309843 6.818492 4.531526 4.997256 22 C 6.660011 7.299802 1.373659 8.012127 8.564889 23 C 2.368916 2.386607 8.652423 1.387236 1.386349 24 C 7.918221 7.803906 1.470273 9.269675 9.172499 25 C 4.903507 4.347998 7.244155 5.577239 5.081555 26 C 9.130878 9.162273 2.511289 10.496555 10.527536 27 C 8.118203 7.584797 2.481637 9.420206 8.956448 28 C 10.326414 10.156622 3.780551 11.684694 11.534940 29 C 9.439092 8.753268 3.761651 10.724070 10.114599 30 C 10.470798 9.979489 4.273669 11.794283 11.353722 31 C 11.816180 11.197162 5.702637 13.125263 12.561723 32 H 2.738032 3.851176 4.308382 3.967468 4.817875 33 H 4.139253 4.493001 3.619512 5.471716 5.749787 34 H 2.893083 4.125306 4.782738 4.170704 5.120303 35 H 4.560341 3.845780 4.092858 5.579783 4.996940 36 H 3.363640 3.002814 5.346056 4.145039 3.845474 37 H 4.539224 4.631410 4.297468 5.500433 5.576096 38 H 4.025092 2.908342 4.931043 5.081358 4.228719 39 H 3.351862 1.084131 6.616179 3.867548 2.149133 40 H 2.153121 3.866843 8.653326 1.083410 3.411368 41 H 3.842857 2.165887 8.927481 3.401013 1.084135 42 H 3.698904 4.800959 7.092661 4.389406 5.367614 43 H 7.578425 8.339423 2.219836 8.919572 9.591035 44 H 5.790813 4.899511 7.948329 6.361007 5.539901 45 H 9.254432 9.554116 2.745160 10.622527 10.893511 46 H 7.355441 6.624989 2.668190 8.612513 7.985080 47 H 11.257835 11.186755 4.656491 12.624894 12.563831 48 H 9.778577 8.835388 4.629256 11.008900 10.163590 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072173 8.852159 0.000000 24 C 7.805626 2.539339 9.806887 0.000000 25 C 2.089705 7.664047 5.631421 7.930260 0.000000 26 C 8.856886 3.029355 11.108787 1.403345 9.055442 27 C 7.956520 3.776032 9.766151 1.402929 7.724600 28 C 9.889635 4.412639 12.213302 2.425529 9.874081 29 C 9.089120 4.958491 11.000644 2.426026 8.664469 30 C 9.999999 5.220289 12.170218 2.803608 9.700730 31 C 11.223554 6.625642 13.440800 4.232594 10.773688 32 H 4.948953 4.213325 4.838801 5.688318 6.037977 33 H 3.201968 3.824643 6.133011 4.641742 3.870380 34 H 2.648002 4.605604 5.111627 6.043742 4.137127 35 H 6.404066 4.865823 5.735753 4.895347 6.522056 36 H 6.151996 5.780725 4.323219 6.395741 6.579453 37 H 7.008172 4.632925 5.936798 5.357794 7.591616 38 H 3.679107 5.669665 5.131056 5.619087 3.143056 39 H 4.692611 7.283762 3.373841 7.427691 4.288516 40 H 5.042600 8.511475 2.162420 9.983792 6.325004 41 H 5.782186 9.438055 2.144951 9.846245 5.548923 42 H 1.081164 6.942567 5.166368 8.195522 3.149278 43 H 7.612263 1.080614 9.823251 2.949017 8.470709 44 H 3.135245 8.483081 6.222852 8.493075 1.081409 45 H 9.018820 2.733369 11.352794 2.164893 9.444809 46 H 7.345143 4.039230 8.860556 2.146571 7.005712 47 H 10.746967 5.073336 13.203907 3.408825 10.792043 48 H 9.408290 5.900116 11.153553 3.409494 8.755363 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426883 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809180 6.140466 8.076872 7.519641 8.393287 33 H 5.726192 4.945112 6.825810 6.182954 7.027939 34 H 7.074107 6.498829 8.292033 7.805619 8.620857 35 H 6.231110 4.685962 7.171665 5.872386 7.023120 36 H 7.688613 6.364342 8.747760 7.604470 8.716463 37 H 6.514684 5.552859 7.612927 6.804211 7.744544 38 H 6.945517 5.268822 7.798539 6.344004 7.541485 39 H 8.815678 7.029232 9.702180 8.105277 9.391208 40 H 11.151700 10.242974 12.388796 11.574256 12.588364 41 H 11.226530 9.500000 12.161278 10.580466 11.872496 42 H 9.177999 8.508297 10.291328 9.696938 10.532936 43 H 2.922750 4.322029 4.258671 5.322879 5.301762 44 H 9.617021 8.136730 10.323296 8.954150 10.023419 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793710 0.000000 33 H 8.344825 3.257867 0.000000 34 H 9.981614 2.609179 1.779648 0.000000 35 H 8.265145 3.059497 4.253884 4.743354 0.000000 36 H 9.995824 2.499025 4.713883 4.530874 1.776339 37 H 9.054125 2.476455 4.852338 4.878295 1.774385 38 H 8.708034 4.034412 2.593435 3.459705 3.483187 39 H 10.540162 4.309265 4.529278 4.583339 3.537603 40 H 13.946094 4.494161 6.149472 4.651482 6.451195 41 H 13.017689 5.796719 6.603374 6.120601 5.557121 42 H 11.802802 4.912378 3.586340 2.548794 6.839647 43 H 6.636526 5.146414 4.666341 5.387862 5.922147 44 H 10.998734 6.969314 4.764619 5.189277 7.117450 45 H 4.581838 6.841832 5.922663 7.089246 6.698176 46 H 4.598653 5.572167 4.465253 5.997120 3.825524 47 H 2.674798 8.955086 7.710592 9.129087 8.192174 48 H 2.675887 8.048514 6.678465 8.332706 6.087578 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984365 4.817126 0.000000 39 H 3.153667 4.698825 2.421693 0.000000 40 H 4.950447 6.147346 6.059177 4.950865 0.000000 41 H 4.513225 6.281185 4.778148 2.500401 4.299670 42 H 6.418879 7.185349 4.509748 5.359429 4.681549 43 H 6.816086 5.593364 6.664903 8.344924 9.350643 44 H 7.263226 8.337616 3.667695 4.675044 7.143741 45 H 8.000858 6.729508 7.468041 9.319541 11.188587 46 H 5.531456 4.937732 4.364840 6.013031 9.487908 47 H 9.734450 8.528151 8.826481 10.758984 13.290944 48 H 7.849042 7.215494 6.434561 8.081302 11.917118 41 42 43 44 45 41 H 0.000000 42 H 6.242010 0.000000 43 H 10.483421 7.606896 0.000000 44 H 5.818803 4.166165 9.291832 0.000000 45 H 11.664038 9.217026 2.261042 10.089171 0.000000 46 H 8.481991 7.961370 4.792178 7.393026 4.297025 47 H 13.211942 11.101074 4.708316 11.248207 2.453832 48 H 10.525193 10.105798 6.344603 8.925604 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740332 0.0625450 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5794171018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000002 -0.000002 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 490 438. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1646. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3071 1962. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000405 -0.000002372 -0.000001935 2 9 0.000000317 -0.000001681 -0.000000560 3 9 -0.000000235 0.000001071 0.000000270 4 8 -0.000000264 0.000001091 0.000000300 5 7 -0.000000001 -0.000000780 0.000002355 6 7 0.000000415 -0.000000235 -0.000001269 7 7 0.000000048 0.000000202 0.000002675 8 7 0.000000042 -0.000000654 0.000004042 9 7 -0.000000188 0.000001860 -0.000000517 10 6 0.000000111 -0.000000006 0.000000262 11 6 -0.000000013 -0.000000234 -0.000001179 12 6 0.000000078 -0.000000857 0.000001072 13 6 -0.000000137 0.000000394 -0.000000101 14 6 -0.000000042 0.000000697 -0.000002185 15 6 0.000000036 -0.000000888 -0.000000871 16 6 -0.000000028 -0.000000762 0.000000294 17 6 -0.000000227 0.000001509 0.000000490 18 6 -0.000000123 -0.000000856 -0.000001314 19 6 0.000000311 -0.000000318 0.000000127 20 6 -0.000000484 0.000001736 0.000000510 21 6 0.000000187 -0.000001382 0.000003153 22 6 0.000000692 -0.000002162 -0.000001407 23 6 -0.000000119 0.000000935 -0.000000101 24 6 0.000000170 -0.000000346 -0.000001081 25 6 -0.000000369 0.000000172 0.000004349 26 6 0.000000295 -0.000001076 -0.000001263 27 6 -0.000000190 0.000000894 -0.000000783 28 6 0.000000179 -0.000000538 -0.000001017 29 6 -0.000000238 0.000001471 -0.000000567 30 6 -0.000000096 0.000000801 -0.000000859 31 6 -0.000000385 0.000001233 -0.000000528 32 1 0.000000215 -0.000000992 -0.000001578 33 1 0.000000122 -0.000001064 0.000001113 34 1 0.000000310 -0.000001894 0.000000764 35 1 -0.000000212 0.000001586 -0.000001847 36 1 -0.000000144 0.000001219 -0.000002096 37 1 -0.000000027 0.000000562 -0.000003052 38 1 -0.000000218 0.000001239 0.000001393 39 1 -0.000000383 0.000002211 0.000000640 40 1 0.000000150 -0.000001094 -0.000000283 41 1 -0.000000519 0.000002712 0.000000656 42 1 0.000000283 -0.000002226 0.000002803 43 1 0.000000572 -0.000002897 -0.000001733 44 1 -0.000000279 0.000000873 0.000004696 45 1 0.000000396 -0.000001978 -0.000001708 46 1 -0.000000211 0.000001409 -0.000000509 47 1 0.000000230 -0.000000998 -0.000001374 48 1 -0.000000432 0.000002411 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004696 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000302 RMS 0.000000063 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= 5.23D-11 DEPred=-1.57D-11 R=-3.34D+00 Trust test=-3.34D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00265 0.00274 0.00350 0.00518 Eigenvalues --- 0.00581 0.00974 0.01312 0.01463 0.01493 Eigenvalues --- 0.01799 0.01908 0.01954 0.02052 0.02064 Eigenvalues --- 0.02125 0.02133 0.02158 0.02163 0.02176 Eigenvalues --- 0.02176 0.02191 0.02202 0.02213 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02285 0.02463 Eigenvalues --- 0.02506 0.02654 0.02740 0.02909 0.03888 Eigenvalues --- 0.04796 0.04939 0.05449 0.05598 0.05687 Eigenvalues --- 0.05728 0.05837 0.06217 0.06628 0.06977 Eigenvalues --- 0.07392 0.08142 0.08477 0.09311 0.12329 Eigenvalues --- 0.14401 0.14724 0.15645 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16054 0.16081 0.16153 0.16829 0.17380 Eigenvalues --- 0.17775 0.18891 0.19870 0.21945 0.22155 Eigenvalues --- 0.22676 0.22762 0.23330 0.23779 0.24089 Eigenvalues --- 0.24268 0.24627 0.24777 0.24887 0.25009 Eigenvalues --- 0.25056 0.25768 0.25847 0.26177 0.26810 Eigenvalues --- 0.27640 0.28305 0.29228 0.29646 0.30818 Eigenvalues --- 0.32408 0.32808 0.34045 0.34437 0.34481 Eigenvalues --- 0.34502 0.34545 0.34819 0.34925 0.35270 Eigenvalues --- 0.35395 0.35419 0.35476 0.35495 0.35536 Eigenvalues --- 0.35557 0.35633 0.35703 0.35989 0.36051 Eigenvalues --- 0.36489 0.41304 0.41842 0.42346 0.42407 Eigenvalues --- 0.42900 0.44316 0.44988 0.45659 0.46257 Eigenvalues --- 0.46656 0.46717 0.47363 0.47451 0.47589 Eigenvalues --- 0.47885 0.48765 0.49120 0.49909 0.52025 Eigenvalues --- 0.53194 0.53975 0.55783 0.56773 0.61130 Eigenvalues --- 0.63403 0.66735 1.26181 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 53 52 51 50 49 48 47 46 45 44 RFO step: Lambda=-5.86221407D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29978 0.70022 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004067 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45337 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90089 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 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1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 -0.00000 0.00000 -0.00000 2.10889 A38 2.19240 0.00000 -0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 -0.00000 0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 0.00000 2.13443 A43 2.05508 -0.00000 -0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 -0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 0.00000 2.11082 A50 2.12342 -0.00000 -0.00000 0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 -0.00000 0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 -0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 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0.00000 0.00544 D25 -3.14101 0.00000 0.00000 -0.00000 0.00000 -3.14101 D26 0.00736 0.00000 -0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 -0.00000 0.00000 0.00000 -0.00812 D29 3.13844 -0.00000 -0.00000 0.00000 -0.00000 3.13844 D30 -0.91569 0.00000 0.00001 -0.00000 0.00001 -0.91569 D31 1.25265 0.00000 0.00001 -0.00000 0.00001 1.25266 D32 -2.98203 0.00000 0.00001 -0.00000 0.00001 -2.98203 D33 -2.98591 0.00000 0.00001 -0.00000 0.00000 -2.98591 D34 -0.81757 -0.00000 0.00001 -0.00000 0.00000 -0.81757 D35 1.23093 0.00000 0.00001 -0.00000 0.00000 1.23093 D36 1.18052 0.00000 0.00001 -0.00000 0.00000 1.18052 D37 -2.93433 0.00000 0.00001 -0.00000 0.00000 -2.93432 D38 -0.88583 0.00000 0.00001 -0.00000 0.00001 -0.88582 D39 1.16052 -0.00000 -0.00000 -0.00000 -0.00000 1.16051 D40 -0.92405 0.00000 -0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 -0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 -0.00000 -0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 -0.00000 -0.00000 -0.00000 1.12663 D44 -0.97334 0.00000 -0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 -0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 0.00000 -0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 0.00000 -0.00000 -0.00000 -0.00000 1.13228 D48 -3.09425 -0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 0.00000 0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 -0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 -0.00000 0.00000 2.16436 D54 1.12673 0.00000 0.00000 -0.00000 0.00000 1.12674 D55 -0.97580 0.00000 0.00000 -0.00000 0.00000 -0.97580 D56 -3.06492 0.00000 0.00000 -0.00000 0.00000 -3.06491 D57 -1.07081 -0.00000 0.00000 -0.00000 0.00000 -1.07080 D58 3.10984 -0.00000 0.00000 -0.00000 0.00000 3.10985 D59 1.02073 -0.00000 0.00000 -0.00000 0.00000 1.02073 D60 -3.11796 0.00000 0.00000 -0.00000 0.00000 -3.11796 D61 1.06269 0.00000 0.00000 -0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 -0.00000 0.00000 -1.02642 D63 1.93528 0.00000 0.00002 -0.00000 0.00002 1.93530 D64 -1.23685 0.00000 0.00002 -0.00000 0.00002 -1.23684 D65 -2.16758 0.00000 0.00002 -0.00000 0.00002 -2.16756 D66 0.94348 0.00000 0.00002 -0.00000 0.00002 0.94349 D67 -0.10286 0.00000 0.00002 -0.00000 0.00002 -0.10284 D68 3.00819 0.00000 0.00002 -0.00000 0.00002 3.00821 D69 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 -0.00000 0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 -0.00000 0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 -0.00000 0.00000 -0.00000 -0.00503 D73 3.14007 0.00000 0.00000 -0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D75 0.00424 0.00000 0.00000 -0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 -0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 -0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 -0.00000 0.00000 -0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 -0.00000 0.00000 -0.00000 0.00141 D86 -3.13585 -0.00000 0.00001 0.00000 0.00001 -3.13584 D87 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D88 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05102 0.00000 0.00004 0.00000 0.00005 -3.05097 D90 0.09117 0.00000 0.00005 0.00000 0.00005 0.09122 D91 0.09482 0.00000 0.00005 0.00000 0.00005 0.09487 D92 -3.04618 0.00000 0.00005 0.00000 0.00005 -3.04612 D93 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D94 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 0.00000 -0.00000 0.00000 -3.13679 D102 0.01184 0.00000 0.00001 0.00000 0.00001 0.01185 D103 0.00421 0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00001 0.00000 0.00001 -3.13034 D105 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13762 D106 -0.00198 -0.00000 -0.00000 0.00000 -0.00000 -0.00198 D107 -0.00338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 -0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000266 0.000006 NO RMS Displacement 0.000041 0.000004 NO Predicted change in Energy=-2.891312D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720577 2.572126 2 9 0 -3.568670 -1.110795 1.745514 3 9 0 -7.012474 -1.111385 -1.421992 4 8 0 -0.870878 0.268633 -1.268132 5 7 0 -2.116384 2.042200 0.709461 6 7 0 1.546305 -1.023601 0.239131 7 7 0 -1.807984 2.736016 -0.408239 8 7 0 -3.470238 3.763708 0.716459 9 7 0 8.641681 0.969511 -1.663930 10 6 0 -1.557701 -0.217211 -0.142851 11 6 0 -0.888936 -1.569572 0.262740 12 6 0 -1.426312 0.804080 1.011950 13 6 0 -3.036610 -0.461807 -0.473751 14 6 0 -0.805616 -2.526559 -0.929586 15 6 0 0.475067 -1.390086 0.874462 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517895 -0.263990 -1.770260 18 6 0 2.648262 -0.974209 1.063731 19 6 0 -5.305124 -1.117979 0.185325 20 6 0 -4.850768 -0.476834 -2.109095 21 6 0 -3.108933 2.666768 1.363144 22 6 0 2.400801 -1.320529 2.369780 23 6 0 -5.723941 -0.900684 -1.119205 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650086 3.756351 -0.359974 26 6 0 5.123703 -0.597701 1.256086 27 6 0 4.007704 -0.131768 -0.833829 28 6 0 6.332107 -0.203662 0.705804 29 6 0 5.211383 0.263979 -1.395399 30 6 0 6.383517 0.231318 -0.627075 31 6 0 7.628235 0.638159 -1.199054 32 1 0 -1.532962 -2.012614 1.028647 33 1 0 -0.366518 1.026410 1.160740 34 1 0 -1.844487 0.412603 1.939196 35 1 0 -0.148429 -2.116426 -1.697671 36 1 0 -1.795876 -2.689935 -1.362429 37 1 0 -0.407191 -3.492158 -0.607327 38 1 0 -1.058946 1.225551 -1.330605 39 1 0 -2.811903 0.059108 -2.526913 40 1 0 -5.991245 -1.450703 0.954942 41 1 0 -5.211338 -0.319943 -3.119403 42 1 0 -3.524144 2.297203 2.290472 43 1 0 3.083843 -1.358019 3.206306 44 1 0 -2.663340 4.517491 -1.128046 45 1 0 5.106110 -0.938988 2.285876 46 1 0 3.095990 -0.108501 -1.420083 47 1 0 7.239290 -0.232851 1.299867 48 1 0 5.250643 0.599893 -2.426230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082417 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332894 8.718929 3.128015 4.799545 7 N 5.939300 4.747275 6.551100 2.775890 1.351201 8 N 7.163228 4.982913 6.394290 4.786526 2.190105 9 N 9.353917 12.846970 15.793708 9.546552 11.068858 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098171 6.385159 2.816375 5.027737 15 C 1.750890 4.145907 7.836749 3.025496 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255695 9.976344 4.400748 5.650317 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824598 6.104839 4.205183 1.342587 22 C 1.712817 6.005687 10.150419 5.144290 5.871079 23 C 7.495347 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633728 11.135700 5.195173 6.600197 25 C 7.080880 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721247 12.438760 6.561800 7.725720 27 C 4.975189 8.063060 11.079255 4.914214 6.679246 28 C 6.080284 9.996462 13.543608 7.483480 8.741905 29 C 6.293189 9.425745 12.301016 6.083594 7.828709 30 C 6.768107 10.318743 13.486560 7.282760 8.792834 31 C 8.193124 11.708971 14.746558 8.507423 10.028528 32 H 2.769298 2.339076 6.069834 3.304185 4.108987 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354936 2.059554 35 H 4.380742 4.956295 6.942709 2.528822 5.192427 36 H 4.784363 3.910983 5.450528 3.101232 5.175766 37 H 3.818532 4.604530 7.068346 3.846455 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935519 2.570878 2.609188 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871158 3.451582 6.129381 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189217 6.696124 44 H 8.014981 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693291 12.674307 7.057882 7.971009 46 H 4.904183 7.446025 10.158091 3.987650 6.027380 47 H 6.780323 10.852713 14.535925 8.521791 9.646402 48 H 7.116509 9.905058 12.422600 6.238906 8.135472 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672056 12.655922 0.000000 10 C 3.229710 2.975672 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574089 2.427960 3.608926 10.418838 1.547212 13 C 4.671929 3.426352 4.411305 11.825721 1.535088 14 C 3.025940 5.382493 7.026886 10.100158 2.552973 15 C 1.298270 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.314000 4.689484 12.924714 2.578071 17 C 5.500980 3.711998 4.733751 12.222443 2.548138 18 C 1.377212 5.982523 7.746256 6.865803 4.440609 19 C 6.852290 5.237899 5.242116 14.222895 3.868109 20 C 6.836348 4.740659 5.279376 13.577049 3.844191 21 C 6.045946 2.198878 1.323639 12.252379 3.604397 22 C 2.314734 6.472002 7.940531 7.775840 4.816675 23 C 7.397071 5.391269 5.495943 14.497084 4.333354 24 C 2.453501 6.693216 8.587766 5.395767 5.548773 25 C 6.388784 1.323839 1.353296 11.703452 4.126699 26 C 3.743444 7.869684 9.652404 4.833095 6.836882 27 C 2.829328 6.498271 8.573082 4.834835 5.608786 28 C 4.877908 8.726046 10.574786 3.510856 7.935330 29 C 4.214540 7.507127 9.595759 3.512382 6.900791 30 C 5.071859 8.568668 10.553641 2.592162 7.968600 31 C 6.466816 9.698898 11.688214 1.163175 9.285938 32 H 3.329170 4.968880 6.100524 10.939214 2.143943 33 H 2.951406 2.731716 4.162123 9.440850 2.159829 34 H 4.055906 3.303034 3.920211 11.101909 2.194045 35 H 2.795995 5.288000 7.172058 9.316125 2.830287 36 H 4.063476 5.509226 6.983894 11.064585 2.767392 37 H 3.259818 6.386862 7.986379 10.144209 3.502097 38 H 3.782868 1.921801 4.055495 9.709728 1.934187 39 H 5.274205 3.558436 4.967588 11.522073 2.707975 40 H 7.583499 6.073430 5.796761 15.061157 4.731064 41 H 7.578959 5.317153 5.866982 13.988825 4.713754 42 H 6.398843 3.228127 2.151990 12.861079 4.013757 43 H 3.358569 7.331849 8.682591 7.747655 5.836285 44 H 7.091825 2.103190 2.149761 11.860810 4.960892 45 H 4.107132 8.280615 9.906167 5.634146 7.129239 46 H 2.447841 5.758824 7.916701 5.654756 4.827005 47 H 5.844701 9.673932 11.445822 3.492344 8.914524 48 H 4.843760 7.645882 9.794896 3.495262 7.227380 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825841 4.489545 17 C 3.570583 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446026 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844863 5.827484 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628691 6.126379 5.435249 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183565 6.530078 24 C 4.940441 5.564982 7.047594 5.331953 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171151 6.702782 8.342752 6.607154 4.731102 27 C 5.219850 5.814743 7.061228 5.377010 4.120818 28 C 7.362437 7.829581 9.446208 7.682281 5.978374 29 C 6.582191 7.081387 8.331002 6.648937 5.506440 30 C 7.544770 8.000493 9.446836 7.705909 6.308196 31 C 8.919257 9.322065 10.745925 9.012098 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124689 35 H 2.165782 4.183824 3.546453 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781974 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621357 6.467097 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935830 6.405298 5.620932 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358560 6.879949 8.610872 6.914338 4.862318 46 H 4.565771 5.215247 6.215235 4.616289 3.711689 47 H 8.302441 8.732169 10.430353 8.657486 6.875672 48 H 7.044969 7.512956 8.580090 6.978032 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643828 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768869 4.309851 6.818478 4.531537 4.997266 22 C 6.660010 7.299806 1.373659 8.012125 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803907 1.470274 9.269670 9.172501 25 C 4.903513 4.348004 7.244144 5.577246 5.081563 26 C 9.130878 9.162279 2.511288 10.496555 10.527541 27 C 8.118188 7.584789 2.481637 9.420194 8.956444 28 C 10.326412 10.156627 3.780551 11.684692 11.534945 29 C 9.439076 8.753260 3.761651 10.724058 10.114595 30 C 10.470788 9.979487 4.273669 11.794275 11.353722 31 C 11.816170 11.197159 5.702636 13.125255 12.561724 32 H 2.738029 3.851172 4.308382 3.967464 4.817871 33 H 4.139253 4.493002 3.619500 5.471716 5.749788 34 H 2.893081 4.125305 4.782727 4.170702 5.120301 35 H 4.560348 3.845788 4.092857 5.579792 4.996951 36 H 3.363647 3.002813 5.346057 4.145047 3.845476 37 H 4.539224 4.631410 4.297475 5.500434 5.576097 38 H 4.025094 2.908343 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653321 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698917 4.800968 7.092646 4.389419 5.367625 43 H 7.578423 8.339427 2.219835 8.919569 9.591038 44 H 5.790819 4.899516 7.948318 6.361014 5.539908 45 H 9.254437 9.554125 2.745158 10.622530 10.893519 46 H 7.355418 6.624973 2.668190 8.612497 7.985071 47 H 11.257837 11.186764 4.656491 12.624896 12.563839 48 H 9.778556 8.835375 4.629256 11.008885 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072183 8.852159 0.000000 24 C 7.805598 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631429 7.930234 0.000000 26 C 8.856891 3.029355 11.108789 1.403345 9.055452 27 C 7.956444 3.776030 9.766144 1.402929 7.724517 28 C 9.889626 4.412638 12.213304 2.425529 9.874076 29 C 9.089038 4.958489 11.000638 2.426025 8.664379 30 C 9.999949 5.220287 12.170216 2.803607 9.700679 31 C 11.223497 6.625640 13.440797 4.232594 10.773628 32 H 4.948958 4.213325 4.838798 5.688319 6.037979 33 H 3.201965 3.824650 6.133011 4.641719 3.870379 34 H 2.648002 4.605607 5.111624 6.043723 4.137127 35 H 6.404070 4.865817 5.735764 4.895352 6.522057 36 H 6.152003 5.780722 4.323225 6.395746 6.579453 37 H 7.008176 4.632921 5.936799 5.357810 7.591617 38 H 3.679108 5.669676 5.131057 5.619078 3.143056 39 H 4.692618 7.283768 3.373841 7.427693 4.288521 40 H 5.042611 8.511471 2.162420 9.983786 6.325011 41 H 5.782195 9.438059 2.144950 9.846248 5.548931 42 H 1.081164 6.942568 5.166381 8.195493 3.149278 43 H 7.612267 1.080614 9.823251 2.949016 8.470718 44 H 3.135245 8.483088 6.222859 8.493049 1.081409 45 H 9.018860 2.733370 11.352799 2.164892 9.444856 46 H 7.345035 4.039228 8.860545 2.146571 7.005590 47 H 10.746977 5.073336 13.203911 3.408825 10.792060 48 H 9.408179 5.900114 11.153544 3.409494 8.755236 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076871 7.519646 8.393289 33 H 5.726199 4.945047 6.825805 6.182890 7.027903 34 H 7.074110 6.498780 8.292028 7.805570 8.620827 35 H 6.231098 4.685993 7.171660 5.872417 7.023133 36 H 7.688605 6.364368 8.747757 7.604497 8.716475 37 H 6.514674 5.552911 7.612927 6.804263 7.744571 38 H 6.945529 5.268780 7.798543 6.343961 7.541466 39 H 8.815687 7.029225 9.702187 8.105271 9.391208 40 H 11.151698 10.242962 12.388792 11.574243 12.588356 41 H 11.226537 9.499999 12.161285 10.580466 11.872499 42 H 9.178000 8.508225 10.291316 9.696859 10.532887 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617032 8.136645 10.323292 8.954055 10.023366 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344785 3.257869 0.000000 34 H 9.981581 2.609181 1.779648 0.000000 35 H 8.265160 3.059497 4.253879 4.743354 0.000000 36 H 9.995838 2.499026 4.713880 4.530876 1.776339 37 H 9.054156 2.476454 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309262 4.529279 4.583338 3.537610 40 H 13.946085 4.494158 6.149471 4.651480 6.451204 41 H 13.017693 5.796715 6.603376 6.120599 5.557132 42 H 11.802745 4.912386 3.586337 2.548795 6.839653 43 H 6.636522 5.146414 4.666350 5.387866 5.922140 44 H 10.998671 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841825 5.922699 7.089272 6.698147 46 H 4.598653 5.572175 4.465157 5.997051 3.825581 47 H 2.674798 8.955084 7.710603 9.129094 8.192160 48 H 2.675887 8.048521 6.678381 8.332641 6.087624 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153661 4.698824 2.421694 0.000000 40 H 4.950457 6.147347 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418890 7.185356 4.509749 5.359436 4.681563 43 H 6.816083 5.593359 6.664915 8.344931 9.350638 44 H 7.263224 8.337615 3.667693 4.675048 7.143748 45 H 8.000834 6.729471 7.468070 9.319552 11.188588 46 H 5.531499 4.937812 4.364767 6.013016 9.487892 47 H 9.734439 8.528138 8.826497 10.758995 13.290944 48 H 7.849081 7.215565 6.434497 8.081289 11.917102 41 42 43 44 45 41 H 0.000000 42 H 6.242021 0.000000 43 H 10.483425 7.606897 0.000000 44 H 5.818811 4.166165 9.291842 0.000000 45 H 11.664046 9.217062 2.261049 10.089220 0.000000 46 H 8.481986 7.961269 4.792172 7.392899 4.297025 47 H 13.211952 11.101080 4.708317 11.248226 2.453834 48 H 10.525190 10.105693 6.344597 8.925468 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797691962 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2083. Iteration 1 A*A^-1 deviation from orthogonality is 2.56D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 20. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1329 381. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000501 -0.000002382 -0.000001681 2 9 0.000000345 -0.000001741 -0.000000329 3 9 -0.000000186 0.000001085 0.000000244 4 8 -0.000000247 0.000001117 0.000000461 5 7 -0.000000051 -0.000000709 0.000002425 6 7 0.000000141 -0.000000203 -0.000001205 7 7 -0.000000057 0.000000301 0.000002827 8 7 -0.000000010 -0.000000855 0.000004248 9 7 -0.000000294 0.000001780 -0.000000475 10 6 -0.000000016 0.000000038 0.000000160 11 6 0.000000040 -0.000000264 -0.000001251 12 6 0.000000142 -0.000001021 0.000001081 13 6 -0.000000068 0.000000347 0.000000121 14 6 -0.000000065 0.000000814 -0.000002141 15 6 0.000000143 -0.000000834 -0.000001188 16 6 0.000000053 -0.000000588 -0.000000136 17 6 -0.000000247 0.000001510 0.000000491 18 6 0.000000138 -0.000000923 -0.000001282 19 6 0.000000118 -0.000000350 -0.000000031 20 6 -0.000000359 0.000001780 0.000000469 21 6 0.000000139 -0.000001365 0.000003089 22 6 0.000000467 -0.000002147 -0.000001460 23 6 -0.000000188 0.000000843 0.000000183 24 6 0.000000146 -0.000000347 -0.000001090 25 6 -0.000000181 0.000000228 0.000004002 26 6 0.000000240 -0.000001025 -0.000001306 27 6 -0.000000147 0.000000863 -0.000000727 28 6 0.000000142 -0.000000465 -0.000001150 29 6 -0.000000204 0.000001430 -0.000000566 30 6 -0.000000104 0.000000766 -0.000000787 31 6 -0.000000262 0.000001317 -0.000000585 32 1 0.000000238 -0.000001019 -0.000001534 33 1 0.000000160 -0.000001092 0.000001100 34 1 0.000000327 -0.000001863 0.000000752 35 1 -0.000000225 0.000001549 -0.000001844 36 1 -0.000000137 0.000001193 -0.000002102 37 1 0.000000004 0.000000531 -0.000003076 38 1 -0.000000242 0.000001200 0.000001388 39 1 -0.000000421 0.000002233 0.000000609 40 1 0.000000197 -0.000001088 -0.000000274 41 1 -0.000000519 0.000002716 0.000000644 42 1 0.000000341 -0.000002229 0.000002739 43 1 0.000000565 -0.000002891 -0.000001709 44 1 -0.000000317 0.000000953 0.000004690 45 1 0.000000408 -0.000001964 -0.000001658 46 1 -0.000000244 0.000001382 -0.000000541 47 1 0.000000219 -0.000000990 -0.000001354 48 1 -0.000000423 0.000002378 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004690 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000085 RMS 0.000000024 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 54 DE= -1.14D-11 DEPred=-2.89D-11 R= 3.93D-01 Trust test= 3.93D-01 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00067 0.00208 0.00279 0.00347 0.00528 Eigenvalues --- 0.00602 0.00977 0.01323 0.01457 0.01496 Eigenvalues --- 0.01798 0.01915 0.01962 0.02053 0.02063 Eigenvalues --- 0.02125 0.02133 0.02161 0.02163 0.02175 Eigenvalues --- 0.02176 0.02192 0.02202 0.02214 0.02231 Eigenvalues --- 0.02240 0.02261 0.02269 0.02285 0.02466 Eigenvalues --- 0.02506 0.02648 0.02755 0.02908 0.03905 Eigenvalues --- 0.04853 0.04947 0.05448 0.05601 0.05689 Eigenvalues --- 0.05751 0.05837 0.06230 0.06625 0.06970 Eigenvalues --- 0.07403 0.08193 0.08486 0.09314 0.12458 Eigenvalues --- 0.14634 0.14904 0.15693 0.15961 0.16000 Eigenvalues --- 0.16001 0.16003 0.16005 0.16009 0.16010 Eigenvalues --- 0.16055 0.16089 0.16167 0.16857 0.17339 Eigenvalues --- 0.17807 0.18897 0.19871 0.21958 0.22242 Eigenvalues --- 0.22724 0.22934 0.23356 0.23901 0.24083 Eigenvalues --- 0.24362 0.24631 0.24795 0.24883 0.25020 Eigenvalues --- 0.25054 0.25777 0.25852 0.26283 0.26836 Eigenvalues --- 0.27684 0.28339 0.29229 0.29642 0.30947 Eigenvalues --- 0.32489 0.32813 0.34242 0.34437 0.34490 Eigenvalues --- 0.34508 0.34553 0.34819 0.34973 0.35341 Eigenvalues --- 0.35396 0.35426 0.35475 0.35501 0.35544 Eigenvalues --- 0.35559 0.35633 0.35760 0.35991 0.36064 Eigenvalues --- 0.36600 0.41344 0.41872 0.42393 0.42495 Eigenvalues --- 0.42907 0.44591 0.44981 0.45657 0.46267 Eigenvalues --- 0.46664 0.46756 0.47372 0.47480 0.47606 Eigenvalues --- 0.48000 0.48812 0.49102 0.49993 0.52165 Eigenvalues --- 0.53185 0.54089 0.55856 0.56793 0.61157 Eigenvalues --- 0.63482 0.66819 1.26425 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 54 53 52 51 50 49 48 47 46 45 RFO step: Lambda=-1.01138571D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65718 0.34282 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90089 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 -0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 -0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 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-3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000080 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-5.021539D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720585 2.572121 2 9 0 -3.568667 -1.110797 1.745513 3 9 0 -7.012477 -1.111380 -1.421987 4 8 0 -0.870879 0.268633 -1.268135 5 7 0 -2.116381 2.042198 0.709463 6 7 0 1.546304 -1.023603 0.239128 7 7 0 -1.807983 2.736015 -0.408237 8 7 0 -3.470232 3.763709 0.716468 9 7 0 8.641681 0.969514 -1.663926 10 6 0 -1.557701 -0.217212 -0.142854 11 6 0 -0.888937 -1.569574 0.262735 12 6 0 -1.426310 0.804077 1.011949 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805617 -2.526558 -0.929593 15 6 0 0.475067 -1.390090 0.874457 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517898 -0.263987 -1.770260 18 6 0 2.648261 -0.974211 1.063729 19 6 0 -5.305125 -1.117977 0.185328 20 6 0 -4.850771 -0.476830 -2.109093 21 6 0 -3.108926 2.666767 1.363151 22 6 0 2.400799 -1.320535 2.369777 23 6 0 -5.723943 -0.900680 -1.119202 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650084 3.756351 -0.359968 26 6 0 5.123698 -0.597678 1.256094 27 6 0 4.007708 -0.131789 -0.833836 28 6 0 6.332102 -0.203638 0.705813 29 6 0 5.211387 0.263958 -1.395405 30 6 0 6.383517 0.231320 -0.627073 31 6 0 7.628235 0.638161 -1.199051 32 1 0 -1.532963 -2.012618 1.028641 33 1 0 -0.366515 1.026406 1.160737 34 1 0 -1.844483 0.412599 1.939195 35 1 0 -0.148429 -2.116424 -1.697677 36 1 0 -1.795877 -2.689932 -1.362438 37 1 0 -0.407193 -3.492158 -0.607337 38 1 0 -1.058947 1.225552 -1.330607 39 1 0 -2.811907 0.059111 -2.526913 40 1 0 -5.991244 -1.450702 0.954945 41 1 0 -5.211343 -0.319937 -3.119400 42 1 0 -3.524135 2.297202 2.290479 43 1 0 3.083840 -1.358028 3.206303 44 1 0 -2.663339 4.517492 -1.128040 45 1 0 5.106101 -0.938946 2.285890 46 1 0 3.095997 -0.108539 -1.420096 47 1 0 7.239281 -0.232809 1.299883 48 1 0 5.250651 0.599856 -2.426242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082416 3.622694 6.201603 2.933889 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799543 7 N 5.939301 4.747274 6.551098 2.775889 1.351201 8 N 7.163227 4.982914 6.394292 4.786527 2.190105 9 N 9.353917 12.846968 15.793711 9.546554 11.068854 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400750 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824599 6.104841 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144292 5.871076 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633725 11.135701 5.195175 6.600193 25 C 7.080880 5.382005 6.622172 4.019268 2.089699 26 C 4.705557 8.721241 12.438759 6.561798 7.725704 27 C 4.975189 8.063061 11.079259 4.914221 6.679256 28 C 6.080284 9.996456 13.543607 7.483479 8.741891 29 C 6.293190 9.425746 12.301021 6.083600 7.828717 30 C 6.768107 10.318740 13.486562 7.282762 8.792831 31 C 8.193124 11.708968 14.746560 8.507425 10.028524 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956297 6.942713 2.528821 5.192427 36 H 4.784363 3.910986 5.450531 3.101229 5.175766 37 H 3.818532 4.604531 7.068347 3.846454 5.940066 38 H 5.212960 4.606488 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451584 6.129385 4.880430 2.132232 43 H 2.447696 6.815489 11.109343 6.189219 6.696122 44 H 8.014982 6.383930 7.119382 4.613604 3.130920 45 H 4.437184 8.693281 12.674305 7.057877 7.970984 46 H 4.904184 7.446030 10.158097 3.987664 6.027403 47 H 6.780323 10.852705 14.535923 8.521788 9.646381 48 H 7.116509 9.905062 12.422607 6.238915 8.135488 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672055 12.655917 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418835 1.547212 13 C 4.671929 3.426351 4.411307 11.825722 1.535088 14 C 3.025941 5.382492 7.026888 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924714 2.578071 17 C 5.500981 3.711997 4.733753 12.222446 2.548138 18 C 1.377212 5.982522 7.746252 6.865803 4.440609 19 C 6.852290 5.237898 5.242118 14.222895 3.868109 20 C 6.836349 4.740658 5.279380 13.577052 3.844191 21 C 6.045943 2.198878 1.323639 12.252373 3.604398 22 C 2.314734 6.472002 7.940527 7.775841 4.816675 23 C 7.397072 5.391267 5.495946 14.497086 4.333354 24 C 2.453501 6.693215 8.587761 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703449 4.126699 26 C 3.743445 7.869670 9.652384 4.833095 6.836878 27 C 2.829327 6.498284 8.573093 4.834835 5.608790 28 C 4.877909 8.726033 10.574767 3.510855 7.935327 29 C 4.214540 7.507139 9.595769 3.512382 6.900795 30 C 5.071859 8.568667 10.553636 2.592162 7.968600 31 C 6.466816 9.698897 11.688209 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440845 2.159829 34 H 4.055903 3.303034 3.920211 11.101904 2.194045 35 H 2.795996 5.287999 7.172059 9.316125 2.830288 36 H 4.063476 5.509224 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144211 3.502097 38 H 3.782869 1.921801 4.055496 9.709729 1.934187 39 H 5.274207 3.558436 4.967591 11.522077 2.707974 40 H 7.583498 6.073429 5.796762 15.061157 4.731064 41 H 7.578961 5.317152 5.866985 13.988830 4.713754 42 H 6.398839 3.228127 2.151990 12.861072 4.013758 43 H 3.358569 7.331850 8.682588 7.747656 5.836285 44 H 7.091824 2.103190 2.149762 11.860809 4.960892 45 H 4.107134 8.280593 9.906136 5.634145 7.129232 46 H 2.447838 5.758852 7.916727 5.654756 4.827014 47 H 5.844702 9.673912 11.445794 3.492344 8.914518 48 H 4.843759 7.645903 9.794916 3.495262 7.227387 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940442 5.564978 7.047595 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702770 8.342749 6.607161 4.731103 27 C 5.219849 5.814750 7.061232 5.377005 4.120818 28 C 7.362438 7.829569 9.446205 7.682287 5.978375 29 C 6.582190 7.081391 8.331005 6.648932 5.506440 30 C 7.544770 8.000489 9.446837 7.705910 6.308196 31 C 8.919257 9.322062 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358563 6.879930 8.610867 6.914351 4.862319 46 H 4.565769 5.215263 6.215243 4.616275 3.711687 47 H 8.302442 8.732153 10.430349 8.657496 6.875673 48 H 7.044967 7.512967 8.580096 6.978022 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768871 4.309854 6.818474 4.531539 4.997269 22 C 6.660007 7.299806 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269670 9.172503 25 C 4.903513 4.348005 7.244142 5.577246 5.081563 26 C 9.130874 9.162278 2.511289 10.496552 10.527541 27 C 8.118191 7.584794 2.481637 9.420197 8.956449 28 C 10.326408 10.156627 3.780551 11.684689 11.534946 29 C 9.439079 8.753266 3.761651 10.724061 10.114601 30 C 10.470787 9.979489 4.273669 11.794275 11.353725 31 C 11.816169 11.197162 5.702636 13.125255 12.561727 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845791 4.092858 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698920 4.800972 7.092639 4.389423 5.367630 43 H 7.578420 8.339427 2.219836 8.919566 9.591037 44 H 5.790818 4.899517 7.948317 6.361013 5.539908 45 H 9.254431 9.554123 2.745159 10.622525 10.893517 46 H 7.355425 6.624982 2.668190 8.612503 7.985079 47 H 11.257831 11.186762 4.656491 12.624891 12.563838 48 H 9.778561 8.835382 4.629256 11.008890 10.163590 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072186 8.852157 0.000000 24 C 7.805592 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631429 7.930231 0.000000 26 C 8.856871 3.029355 11.108788 1.403345 9.055435 27 C 7.956453 3.776031 9.766149 1.402929 7.724531 28 C 9.889607 4.412638 12.213303 2.425529 9.874060 29 C 9.089045 4.958490 11.000642 2.426026 8.664391 30 C 9.999943 5.220288 12.170218 2.803608 9.700677 31 C 11.223491 6.625641 13.440799 4.232594 10.773626 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824649 6.133011 4.641714 3.870379 34 H 2.648002 4.605603 5.111624 6.043718 4.137127 35 H 6.404072 4.865818 5.735767 4.895353 6.522058 36 H 6.152005 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936801 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619079 3.143056 39 H 4.692621 7.283770 3.373841 7.427696 4.288523 40 H 5.042612 8.511468 2.162420 9.983785 6.325010 41 H 5.782199 9.438059 2.144950 9.846251 5.548932 42 H 1.081164 6.942561 5.166385 8.195486 3.149278 43 H 7.612263 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483088 6.222858 8.493047 1.081409 45 H 9.018829 2.733369 11.352796 2.164893 9.444828 46 H 7.345057 4.039229 8.860552 2.146571 7.005619 47 H 10.746950 5.073335 13.203909 3.408825 10.792036 48 H 9.408196 5.900115 11.153550 3.409494 8.755259 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726184 4.945054 6.825792 6.182895 7.027898 34 H 7.074096 6.498785 8.292016 7.805573 8.620822 35 H 6.231105 4.685986 7.171666 5.872411 7.023134 36 H 7.688612 6.364362 8.747763 7.604492 8.716476 37 H 6.514687 5.552903 7.612938 6.804256 7.744573 38 H 6.945523 5.268790 7.798538 6.343970 7.541467 39 H 8.815687 7.029232 9.702188 8.105277 9.391212 40 H 11.151694 10.242964 12.388789 11.574246 12.588355 41 H 11.226538 9.500005 12.161287 10.580472 11.872504 42 H 9.177979 8.508232 10.291296 9.696865 10.532879 43 H 2.922750 4.322027 4.258670 5.322876 5.301760 44 H 9.617016 8.136660 10.323276 8.954069 10.023364 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257870 0.000000 34 H 9.981576 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499026 4.713879 4.530877 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708012 4.034412 2.593437 3.459705 3.483186 39 H 10.540165 4.309260 4.529279 4.583338 3.537612 40 H 13.946085 4.494157 6.149471 4.651480 6.451208 41 H 13.017698 5.796713 6.603376 6.120599 5.557136 42 H 11.802737 4.912387 3.586336 2.548795 6.839655 43 H 6.636523 5.146414 4.666350 5.387862 5.922140 44 H 10.998670 6.969315 4.764618 5.189277 7.117450 45 H 4.581838 6.841829 5.922677 7.089252 6.698160 46 H 4.598653 5.572172 4.465176 5.997064 3.825566 47 H 2.674798 8.955086 7.710585 9.129077 8.192169 48 H 2.675887 8.048519 6.678392 8.332649 6.087614 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418893 7.185357 4.509751 5.359440 4.681566 43 H 6.816084 5.593359 6.664917 8.344932 9.350634 44 H 7.263222 8.337615 3.667694 4.675049 7.143747 45 H 8.000846 6.729492 7.468059 9.319551 11.188582 46 H 5.531487 4.937793 4.364788 6.013026 9.487897 47 H 9.734448 8.528154 8.826488 10.758995 13.290939 48 H 7.849072 7.215552 6.434512 8.081298 11.917106 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818811 4.166165 9.291842 0.000000 45 H 11.664046 9.217030 2.261045 10.089193 0.000000 46 H 8.481994 7.961289 4.792174 7.392930 4.297025 47 H 13.211952 11.101053 4.708316 11.248202 2.453833 48 H 10.525198 10.105707 6.344599 8.925494 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797730595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2813. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2313 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3086 376. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000477 -0.000002374 -0.000001655 2 9 0.000000324 -0.000001748 -0.000000354 3 9 -0.000000195 0.000001085 0.000000233 4 8 -0.000000218 0.000001138 0.000000482 5 7 0.000000068 -0.000000753 0.000002298 6 7 0.000000066 -0.000000181 -0.000001144 7 7 -0.000000169 0.000000312 0.000002950 8 7 -0.000000021 -0.000000757 0.000004137 9 7 -0.000000277 0.000001797 -0.000000484 10 6 0.000000001 0.000000091 0.000000145 11 6 0.000000127 -0.000000315 -0.000001217 12 6 0.000000154 -0.000000989 0.000001055 13 6 -0.000000057 0.000000322 0.000000151 14 6 -0.000000077 0.000000821 -0.000002134 15 6 0.000000166 -0.000000802 -0.000001239 16 6 0.000000091 -0.000000575 -0.000000047 17 6 -0.000000299 0.000001518 0.000000411 18 6 0.000000198 -0.000000945 -0.000001275 19 6 0.000000068 -0.000000354 -0.000000059 20 6 -0.000000346 0.000001782 0.000000461 21 6 0.000000162 -0.000001387 0.000003063 22 6 0.000000430 -0.000002129 -0.000001531 23 6 -0.000000159 0.000000842 0.000000185 24 6 0.000000108 -0.000000358 -0.000001110 25 6 -0.000000152 0.000000207 0.000004009 26 6 0.000000272 -0.000001022 -0.000001326 27 6 -0.000000112 0.000000894 -0.000000741 28 6 0.000000139 -0.000000447 -0.000001281 29 6 -0.000000140 0.000001444 -0.000000488 30 6 -0.000000054 0.000000779 -0.000000807 31 6 -0.000000423 0.000001256 -0.000000508 32 1 0.000000243 -0.000001025 -0.000001517 33 1 0.000000168 -0.000001117 0.000001097 34 1 0.000000312 -0.000001873 0.000000769 35 1 -0.000000223 0.000001544 -0.000001852 36 1 -0.000000145 0.000001187 -0.000002111 37 1 0.000000004 0.000000531 -0.000003085 38 1 -0.000000258 0.000001176 0.000001399 39 1 -0.000000425 0.000002238 0.000000612 40 1 0.000000202 -0.000001088 -0.000000258 41 1 -0.000000508 0.000002710 0.000000663 42 1 0.000000305 -0.000002254 0.000002816 43 1 0.000000581 -0.000002901 -0.000001691 44 1 -0.000000329 0.000000949 0.000004717 45 1 0.000000409 -0.000002002 -0.000001639 46 1 -0.000000247 0.000001403 -0.000000534 47 1 0.000000203 -0.000001023 -0.000001351 48 1 -0.000000442 0.000002393 -0.000000217 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004717 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000199 RMS 0.000000024 Search for a local minimum. Step number 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= -1.82D-12 DEPred=-5.02D-12 R= 3.62D-01 Trust test= 3.62D-01 RLast= 4.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00077 0.00245 0.00273 0.00352 0.00518 Eigenvalues --- 0.00581 0.00974 0.01316 0.01466 0.01493 Eigenvalues --- 0.01799 0.01905 0.01955 0.02051 0.02063 Eigenvalues --- 0.02125 0.02133 0.02156 0.02163 0.02176 Eigenvalues --- 0.02176 0.02191 0.02202 0.02213 0.02231 Eigenvalues --- 0.02241 0.02260 0.02268 0.02285 0.02463 Eigenvalues --- 0.02506 0.02650 0.02743 0.02910 0.03887 Eigenvalues --- 0.04807 0.04941 0.05449 0.05598 0.05687 Eigenvalues --- 0.05727 0.05840 0.06223 0.06628 0.06969 Eigenvalues --- 0.07396 0.08136 0.08476 0.09310 0.12337 Eigenvalues --- 0.14401 0.14726 0.15653 0.15961 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16054 0.16086 0.16156 0.16842 0.17362 Eigenvalues --- 0.17771 0.18890 0.19912 0.21949 0.22158 Eigenvalues --- 0.22689 0.22765 0.23340 0.23777 0.24093 Eigenvalues --- 0.24289 0.24634 0.24798 0.24885 0.25017 Eigenvalues --- 0.25056 0.25771 0.25854 0.26198 0.26809 Eigenvalues --- 0.27663 0.28319 0.29212 0.29640 0.30834 Eigenvalues --- 0.32391 0.32821 0.34150 0.34437 0.34483 Eigenvalues --- 0.34502 0.34544 0.34818 0.34923 0.35259 Eigenvalues --- 0.35395 0.35420 0.35474 0.35503 0.35537 Eigenvalues --- 0.35557 0.35632 0.35733 0.35991 0.36050 Eigenvalues --- 0.36526 0.41335 0.41881 0.42354 0.42440 Eigenvalues --- 0.42902 0.44331 0.44971 0.45655 0.46254 Eigenvalues --- 0.46662 0.46692 0.47348 0.47466 0.47593 Eigenvalues --- 0.47901 0.48783 0.49120 0.49936 0.52049 Eigenvalues --- 0.53184 0.54002 0.55827 0.56780 0.61107 Eigenvalues --- 0.63419 0.66887 1.26267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 55 54 53 52 51 50 49 48 47 46 RFO step: Lambda=-1.03047753D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47736 0.52264 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.898505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720575 2.572125 2 9 0 -3.568669 -1.110798 1.745512 3 9 0 -7.012473 -1.111385 -1.421994 4 8 0 -0.870878 0.268636 -1.268131 5 7 0 -2.116387 2.042199 0.709464 6 7 0 1.546305 -1.023600 0.239130 7 7 0 -1.807987 2.736017 -0.408234 8 7 0 -3.470242 3.763706 0.716466 9 7 0 8.641684 0.969502 -1.663932 10 6 0 -1.557701 -0.217210 -0.142851 11 6 0 -0.888936 -1.569571 0.262738 12 6 0 -1.426313 0.804080 1.011952 13 6 0 -3.036610 -0.461806 -0.473752 14 6 0 -0.805615 -2.526556 -0.929589 15 6 0 0.475068 -1.390085 0.874460 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517895 -0.263987 -1.770260 18 6 0 2.648262 -0.974207 1.063730 19 6 0 -5.305124 -1.117980 0.185324 20 6 0 -4.850767 -0.476832 -2.109096 21 6 0 -3.108936 2.666765 1.363149 22 6 0 2.400800 -1.320527 2.369779 23 6 0 -5.723941 -0.900684 -1.119207 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650090 3.756352 -0.359967 26 6 0 5.123702 -0.597689 1.256089 27 6 0 4.007707 -0.131781 -0.833834 28 6 0 6.332106 -0.203652 0.705807 29 6 0 5.211387 0.263963 -1.395404 30 6 0 6.383519 0.231314 -0.627076 31 6 0 7.628238 0.638153 -1.199055 32 1 0 -1.532962 -2.012615 1.028645 33 1 0 -0.366519 1.026410 1.160742 34 1 0 -1.844488 0.412601 1.939197 35 1 0 -0.148428 -2.116421 -1.697673 36 1 0 -1.795875 -2.689932 -1.362433 37 1 0 -0.407189 -3.492155 -0.607332 38 1 0 -1.058947 1.225555 -1.330603 39 1 0 -2.811903 0.059112 -2.526913 40 1 0 -5.991244 -1.450706 0.954940 41 1 0 -5.211338 -0.319940 -3.119403 42 1 0 -3.524147 2.297198 2.290476 43 1 0 3.083842 -1.358016 3.206306 44 1 0 -2.663345 4.517493 -1.128039 45 1 0 5.106106 -0.938965 2.285883 46 1 0 3.095995 -0.108522 -1.420091 47 1 0 7.239287 -0.232832 1.299874 48 1 0 5.250649 0.599868 -2.426239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082414 3.622694 6.201602 2.933888 0.000000 6 N 2.562503 5.332894 8.718929 3.128017 4.799547 7 N 5.939298 4.747275 6.551099 2.775890 1.351201 8 N 7.163225 4.982912 6.394288 4.786526 2.190105 9 N 9.353917 12.846972 15.793710 9.546555 11.068865 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678903 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385159 2.816375 5.027737 15 C 1.750890 4.145907 7.836749 3.025496 4.303886 16 C 5.228884 1.352935 3.591432 3.737841 3.478720 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255695 9.976344 4.400748 5.650318 19 C 6.534260 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965230 3.824597 6.104838 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144289 5.871077 23 C 7.495346 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633729 11.135701 5.195174 6.600200 25 C 7.080877 5.382005 6.622171 4.019268 2.089699 26 C 4.705557 8.721246 12.438760 6.561799 7.725716 27 C 4.975189 8.063063 11.079257 4.914219 6.679258 28 C 6.080284 9.996462 13.543608 7.483480 8.741904 29 C 6.293190 9.425748 12.301018 6.083599 7.828721 30 C 6.768107 10.318745 13.486561 7.282762 8.792840 31 C 8.193124 11.708973 14.746559 8.507425 10.028534 32 H 2.769298 2.339076 6.069834 3.304185 4.108987 33 H 3.283200 3.894019 7.443749 2.593844 2.073045 34 H 3.416203 2.308909 6.350450 3.354936 2.059554 35 H 4.380743 4.956295 6.942709 2.528822 5.192427 36 H 4.784364 3.910983 5.450528 3.101232 5.175766 37 H 3.818534 4.604530 7.068346 3.846455 5.940066 38 H 5.212957 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609188 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451580 6.129380 4.880429 2.132232 43 H 2.447697 6.815493 11.109345 6.189216 6.696123 44 H 8.014979 6.383930 7.119382 4.613604 3.130920 45 H 4.437184 8.693288 12.674306 7.057879 7.971000 46 H 4.904184 7.446029 10.158094 3.987659 6.027398 47 H 6.780323 10.852711 14.535924 8.521790 9.646397 48 H 7.116509 9.905063 12.422603 6.238912 8.135489 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950676 2.254814 0.000000 9 N 7.611734 10.672065 12.655932 0.000000 10 C 3.229711 2.975672 4.499325 10.380242 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574091 2.427959 3.608926 10.418843 1.547212 13 C 4.671930 3.426351 4.411304 11.825723 1.535087 14 C 3.025939 5.382494 7.026886 10.100155 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521374 4.313999 4.689483 12.924716 2.578071 17 C 5.500980 3.711998 4.733750 12.222445 2.548138 18 C 1.377212 5.982524 7.746258 6.865803 4.440609 19 C 6.852291 5.237899 5.242114 14.222897 3.868109 20 C 6.836348 4.740659 5.279375 13.577050 3.844191 21 C 6.045948 2.198878 1.323639 12.252387 3.604397 22 C 2.314734 6.472001 7.940529 7.775840 4.816675 23 C 7.397071 5.391268 5.495942 14.497086 4.333354 24 C 2.453501 6.693220 8.587770 5.395767 5.548774 25 C 6.388787 1.323839 1.353296 11.703462 4.126699 26 C 3.743444 7.869681 9.652401 4.833095 6.836881 27 C 2.829327 6.498284 8.573096 4.834835 5.608790 28 C 4.877908 8.726045 10.574785 3.510855 7.935330 29 C 4.214540 7.507141 9.595774 3.512382 6.900795 30 C 5.071859 8.568675 10.553649 2.592162 7.968602 31 C 6.466815 9.698905 11.688223 1.163175 9.285940 32 H 3.329169 4.968880 6.100524 10.939214 2.143943 33 H 2.951408 2.731716 4.162123 9.440855 2.159829 34 H 4.055907 3.303034 3.920211 11.101913 2.194045 35 H 2.795994 5.288001 7.172058 9.316122 2.830287 36 H 4.063475 5.509226 6.983893 11.064583 2.767392 37 H 3.259816 6.386862 7.986379 10.144205 3.502097 38 H 3.782869 1.921801 4.055495 9.709733 1.934187 39 H 5.274205 3.558436 4.967587 11.522075 2.707975 40 H 7.583499 6.073429 5.796759 15.061158 4.731064 41 H 7.578959 5.317152 5.866981 13.988826 4.713754 42 H 6.398845 3.228127 2.151990 12.861087 4.013756 43 H 3.358569 7.331848 8.682589 7.747655 5.836284 44 H 7.091827 2.103190 2.149762 11.860822 4.960892 45 H 4.107133 8.280606 9.906156 5.634145 7.129236 46 H 2.447840 5.758845 7.916723 5.654755 4.827012 47 H 5.844701 9.673927 11.445816 3.492344 8.914522 48 H 4.843759 7.645902 9.794918 3.495262 7.227386 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489545 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446026 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844863 5.827484 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628691 6.126379 5.435249 22 C 3.914589 4.583061 6.195845 4.756200 2.439111 23 C 5.072914 5.090939 2.798387 5.183565 6.530078 24 C 4.940441 5.564984 7.047595 5.331953 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171152 6.702780 8.342752 6.607156 4.731103 27 C 5.219849 5.814752 7.061231 5.377005 4.120818 28 C 7.362438 7.829580 9.446208 7.682282 5.978375 29 C 6.582190 7.081395 8.331005 6.648932 5.506440 30 C 7.544770 8.000497 9.446838 7.705907 6.308196 31 C 8.919256 9.322069 10.745927 9.012095 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124689 35 H 2.165782 4.183824 3.546453 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781974 3.749277 39 H 3.759331 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621357 6.467097 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099800 2.874880 3.935830 6.405298 5.620932 43 H 4.948970 5.461808 7.197635 5.796463 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358562 6.879942 8.610870 6.914344 4.862318 46 H 4.565770 5.215261 6.215240 4.616279 3.711688 47 H 8.302441 8.732166 10.430352 8.657489 6.875673 48 H 7.044968 7.512968 8.580095 6.978024 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643828 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768868 4.309851 6.818479 4.531536 4.997266 22 C 6.660009 7.299805 1.373659 8.012125 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803907 1.470274 9.269671 9.172501 25 C 4.903512 4.348004 7.244145 5.577245 5.081562 26 C 9.130877 9.162278 2.511289 10.496554 10.527541 27 C 8.118191 7.584792 2.481637 9.420196 8.956446 28 C 10.326411 10.156627 3.780551 11.684692 11.534945 29 C 9.439079 8.753263 3.761651 10.724061 10.114598 30 C 10.470789 9.979488 4.273669 11.794277 11.353724 31 C 11.816171 11.197161 5.702636 13.125257 12.561725 32 H 2.738029 3.851172 4.308382 3.967464 4.817871 33 H 4.139253 4.493002 3.619501 5.471716 5.749788 34 H 2.893081 4.125305 4.782728 4.170702 5.120301 35 H 4.560348 3.845788 4.092857 5.579792 4.996951 36 H 3.363647 3.002813 5.346057 4.145047 3.845476 37 H 4.539224 4.631410 4.297475 5.500434 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653321 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698916 4.800968 7.092647 4.389418 5.367625 43 H 7.578423 8.339427 2.219835 8.919568 9.591037 44 H 5.790818 4.899516 7.948320 6.361012 5.539907 45 H 9.254435 9.554124 2.745159 10.622528 10.893518 46 H 7.355423 6.624978 2.668190 8.612501 7.985074 47 H 11.257836 11.186763 4.656491 12.624895 12.563838 48 H 9.778561 8.835379 4.629256 11.008888 10.163586 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072182 8.852158 0.000000 24 C 7.805601 2.539339 9.806887 0.000000 25 C 2.089705 7.664053 5.631428 7.930238 0.000000 26 C 8.856887 3.029355 11.108789 1.403345 9.055449 27 C 7.956457 3.776030 9.766147 1.402929 7.724532 28 C 9.889624 4.412638 12.213304 2.425529 9.874075 29 C 9.089051 4.958489 11.000640 2.426026 8.664395 30 C 9.999956 5.220287 12.170217 2.803607 9.700687 31 C 11.223505 6.625640 13.440798 4.232594 10.773637 32 H 4.948958 4.213325 4.838798 5.688319 6.037979 33 H 3.201965 3.824649 6.133011 4.641721 3.870379 34 H 2.648002 4.605606 5.111625 6.043725 4.137127 35 H 6.404070 4.865818 5.735764 4.895351 6.522058 36 H 6.152002 5.780723 4.323225 6.395745 6.579452 37 H 7.008176 4.632922 5.936799 5.357808 7.591617 38 H 3.679109 5.669675 5.131057 5.619080 3.143056 39 H 4.692618 7.283768 3.373841 7.427694 4.288521 40 H 5.042609 8.511471 2.162420 9.983787 6.325009 41 H 5.782195 9.438058 2.144950 9.846249 5.548930 42 H 1.081164 6.942566 5.166380 8.195496 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470717 44 H 3.135245 8.483087 6.222858 8.493053 1.081409 45 H 9.018849 2.733369 11.352798 2.164893 9.444845 46 H 7.345054 4.039229 8.860548 2.146571 7.005613 47 H 10.746971 5.073336 13.203911 3.408825 10.792055 48 H 9.408198 5.900114 11.153547 3.409494 8.755259 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393288 33 H 5.726196 4.945058 6.825804 6.182900 7.027907 34 H 7.074107 6.498788 8.292027 7.805577 8.620830 35 H 6.231101 4.685987 7.171661 5.872411 7.023131 36 H 7.688607 6.364363 8.747758 7.604492 8.716473 37 H 6.514678 5.552903 7.612929 6.804255 7.744567 38 H 6.945527 5.268788 7.798542 6.343970 7.541469 39 H 8.815686 7.029228 9.702187 8.105274 9.391210 40 H 11.151698 10.242964 12.388792 11.574246 12.588357 41 H 11.226537 9.500001 12.161285 10.580468 11.872501 42 H 9.177996 8.508236 10.291314 9.696871 10.532893 43 H 2.922751 4.322026 4.258670 5.322875 5.301759 44 H 9.617029 8.136660 10.323291 8.954072 10.023374 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344790 3.257869 0.000000 34 H 9.981585 2.609181 1.779648 0.000000 35 H 8.265157 3.059497 4.253880 4.743354 0.000000 36 H 9.995836 2.499026 4.713880 4.530876 1.776339 37 H 9.054152 2.476454 4.852337 4.878295 1.774386 38 H 8.708015 4.034412 2.593436 3.459705 3.483187 39 H 10.540163 4.309261 4.529279 4.583338 3.537610 40 H 13.946086 4.494158 6.149471 4.651480 6.451205 41 H 13.017695 5.796715 6.603376 6.120599 5.557132 42 H 11.802752 4.912385 3.586337 2.548795 6.839653 43 H 6.636523 5.146414 4.666349 5.387864 5.922141 44 H 10.998682 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841827 5.922691 7.089265 6.698153 46 H 4.598652 5.572173 4.465173 5.997062 3.825571 47 H 2.674798 8.955085 7.710599 9.129090 8.192163 48 H 2.675887 8.048519 6.678394 8.332651 6.087616 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950457 6.147347 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418889 7.185355 4.509750 5.359436 4.681561 43 H 6.816084 5.593360 6.664914 8.344930 9.350638 44 H 7.263223 8.337615 3.667694 4.675048 7.143747 45 H 8.000839 6.729480 7.468065 9.319551 11.188587 46 H 5.531491 4.937798 4.364781 6.013021 9.487895 47 H 9.734442 8.528143 8.826494 10.758994 13.290943 48 H 7.849074 7.215553 6.434509 8.081294 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242021 0.000000 43 H 10.483425 7.606895 0.000000 44 H 5.818810 4.166165 9.291841 0.000000 45 H 11.664045 9.217052 2.261047 10.089210 0.000000 46 H 8.481989 7.961286 4.792173 7.392923 4.297025 47 H 13.211951 11.101075 4.708317 11.248221 2.453834 48 H 10.525193 10.105710 6.344598 8.925492 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797077819 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3534. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3403 445. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 3.41D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.69D-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 0.000000470 -0.000002379 -0.000001674 2 9 0.000000318 -0.000001731 -0.000000410 3 9 -0.000000215 0.000001082 0.000000233 4 8 -0.000000224 0.000001131 0.000000455 5 7 0.000000103 -0.000000800 0.000002307 6 7 0.000000126 -0.000000194 -0.000001128 7 7 -0.000000162 0.000000301 0.000002911 8 7 0.000000040 -0.000000731 0.000004071 9 7 -0.000000280 0.000001803 -0.000000479 10 6 0.000000005 0.000000066 0.000000149 11 6 0.000000093 -0.000000281 -0.000001203 12 6 0.000000128 -0.000000968 0.000001062 13 6 -0.000000080 0.000000333 0.000000145 14 6 -0.000000071 0.000000801 -0.000002129 15 6 0.000000173 -0.000000828 -0.000001235 16 6 0.000000104 -0.000000612 0.000000025 17 6 -0.000000294 0.000001514 0.000000416 18 6 0.000000165 -0.000000917 -0.000001269 19 6 0.000000111 -0.000000348 -0.000000027 20 6 -0.000000354 0.000001781 0.000000456 21 6 0.000000152 -0.000001367 0.000003074 22 6 0.000000477 -0.000002136 -0.000001562 23 6 -0.000000155 0.000000859 0.000000145 24 6 0.000000090 -0.000000363 -0.000001104 25 6 -0.000000228 0.000000236 0.000004077 26 6 0.000000234 -0.000001034 -0.000001323 27 6 -0.000000144 0.000000876 -0.000000713 28 6 0.000000132 -0.000000487 -0.000001145 29 6 -0.000000257 0.000001433 -0.000000551 30 6 -0.000000105 0.000000761 -0.000000781 31 6 -0.000000238 0.000001313 -0.000000598 32 1 0.000000226 -0.000001017 -0.000001533 33 1 0.000000163 -0.000001105 0.000001096 34 1 0.000000310 -0.000001882 0.000000779 35 1 -0.000000215 0.000001556 -0.000001856 36 1 -0.000000150 0.000001191 -0.000002110 37 1 0.000000002 0.000000535 -0.000003081 38 1 -0.000000255 0.000001182 0.000001399 39 1 -0.000000418 0.000002235 0.000000611 40 1 0.000000192 -0.000001089 -0.000000260 41 1 -0.000000511 0.000002711 0.000000666 42 1 0.000000298 -0.000002263 0.000002834 43 1 0.000000578 -0.000002896 -0.000001693 44 1 -0.000000318 0.000000920 0.000004726 45 1 0.000000408 -0.000001975 -0.000001649 46 1 -0.000000228 0.000001387 -0.000000531 47 1 0.000000225 -0.000000995 -0.000001349 48 1 -0.000000424 0.000002388 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004726 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000013 Search for a local minimum. Step number 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 56 DE= -2.64D-11 DEPred=-2.90D-12 R= 9.10D+00 Trust test= 9.10D+00 RLast= 2.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00226 0.00274 0.00346 0.00523 Eigenvalues --- 0.00597 0.00976 0.01319 0.01462 0.01495 Eigenvalues --- 0.01798 0.01919 0.01958 0.02053 0.02064 Eigenvalues --- 0.02125 0.02133 0.02161 0.02164 0.02175 Eigenvalues --- 0.02176 0.02192 0.02202 0.02214 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02465 Eigenvalues --- 0.02506 0.02652 0.02751 0.02908 0.03898 Eigenvalues --- 0.04827 0.04945 0.05449 0.05599 0.05688 Eigenvalues --- 0.05746 0.05837 0.06237 0.06625 0.06977 Eigenvalues --- 0.07401 0.08185 0.08481 0.09314 0.12418 Eigenvalues --- 0.14591 0.14741 0.15671 0.15961 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16055 0.16087 0.16163 0.16848 0.17359 Eigenvalues --- 0.17791 0.18895 0.19842 0.21955 0.22216 Eigenvalues --- 0.22707 0.22852 0.23352 0.23873 0.24085 Eigenvalues --- 0.24308 0.24631 0.24785 0.24887 0.25016 Eigenvalues --- 0.25054 0.25778 0.25857 0.26253 0.26820 Eigenvalues --- 0.27684 0.28332 0.29231 0.29655 0.30862 Eigenvalues --- 0.32441 0.32784 0.34017 0.34438 0.34486 Eigenvalues --- 0.34502 0.34550 0.34816 0.34957 0.35309 Eigenvalues --- 0.35395 0.35422 0.35476 0.35495 0.35538 Eigenvalues --- 0.35558 0.35635 0.35723 0.35995 0.36054 Eigenvalues --- 0.36465 0.41362 0.41944 0.42387 0.42443 Eigenvalues --- 0.42907 0.44426 0.44983 0.45657 0.46259 Eigenvalues --- 0.46658 0.46748 0.47360 0.47467 0.47600 Eigenvalues --- 0.47936 0.48764 0.49129 0.49950 0.52089 Eigenvalues --- 0.53206 0.54012 0.55853 0.56815 0.61112 Eigenvalues --- 0.63441 0.66601 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 56 55 54 53 52 51 50 49 48 47 RFO step: Lambda=-1.67577050D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.35577093D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000792 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 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1.13228 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 -0.00000 0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 -0.00000 -0.00000 2.16436 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 -0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93529 0.00000 0.00000 0.00000 0.00000 1.93530 D64 -1.23684 0.00000 0.00000 0.00000 0.00000 -1.23684 D65 -2.16756 -0.00000 0.00000 0.00000 0.00000 -2.16756 D66 0.94349 0.00000 0.00000 0.00000 0.00000 0.94349 D67 -0.10285 0.00000 0.00000 0.00000 0.00000 -0.10284 D68 3.00821 0.00000 0.00000 0.00000 0.00000 3.00821 D69 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D75 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13585 0.00000 0.00000 -0.00000 -0.00000 -3.13585 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05098 -0.00000 0.00000 -0.00001 -0.00001 -3.05099 D90 0.09121 -0.00000 0.00000 -0.00001 -0.00001 0.09120 D91 0.09486 -0.00000 0.00000 -0.00001 -0.00001 0.09485 D92 -3.04613 -0.00000 0.00000 -0.00001 -0.00001 -3.04614 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D102 0.01185 0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00000 -0.00000 -3.13035 D105 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13763 D106 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00198 D107 -0.00338 -0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000008 0.000004 NO Predicted change in Energy=-5.608254D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720587 2.572121 2 9 0 -3.568667 -1.110797 1.745514 3 9 0 -7.012477 -1.111379 -1.421985 4 8 0 -0.870879 0.268632 -1.268136 5 7 0 -2.116380 2.042198 0.709462 6 7 0 1.546304 -1.023603 0.239128 7 7 0 -1.807982 2.736014 -0.408239 8 7 0 -3.470229 3.763710 0.716467 9 7 0 8.641680 0.969517 -1.663925 10 6 0 -1.557701 -0.217213 -0.142854 11 6 0 -0.888937 -1.569575 0.262735 12 6 0 -1.426309 0.804077 1.011948 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805617 -2.526559 -0.929593 15 6 0 0.475066 -1.390091 0.874457 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517898 -0.263988 -1.770260 18 6 0 2.648260 -0.974212 1.063729 19 6 0 -5.305125 -1.117977 0.185328 20 6 0 -4.850772 -0.476830 -2.109092 21 6 0 -3.108924 2.666768 1.363150 22 6 0 2.400799 -1.320537 2.369777 23 6 0 -5.723944 -0.900679 -1.119201 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650081 3.756352 -0.359969 26 6 0 5.123698 -0.597679 1.256094 27 6 0 4.007707 -0.131788 -0.833835 28 6 0 6.332101 -0.203639 0.705813 29 6 0 5.211386 0.263960 -1.395404 30 6 0 6.383516 0.231321 -0.627072 31 6 0 7.628234 0.638164 -1.199050 32 1 0 -1.532964 -2.012618 1.028641 33 1 0 -0.366514 1.026405 1.160737 34 1 0 -1.844483 0.412599 1.939195 35 1 0 -0.148429 -2.116426 -1.697677 36 1 0 -1.795877 -2.689933 -1.362437 37 1 0 -0.407194 -3.492159 -0.607336 38 1 0 -1.058946 1.225551 -1.330607 39 1 0 -2.811907 0.059110 -2.526913 40 1 0 -5.991245 -1.450701 0.954946 41 1 0 -5.211343 -0.319937 -3.119399 42 1 0 -3.524133 2.297204 2.290479 43 1 0 3.083840 -1.358030 3.206303 44 1 0 -2.663335 4.517492 -1.128041 45 1 0 5.106101 -0.938948 2.285889 46 1 0 3.095996 -0.108537 -1.420095 47 1 0 7.239281 -0.232810 1.299883 48 1 0 5.250650 0.599860 -2.426240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082417 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718930 3.128017 4.799542 7 N 5.939302 4.747275 6.551098 2.775889 1.351201 8 N 7.163227 4.982915 6.394294 4.786527 2.190105 9 N 9.353917 12.846967 15.793711 9.546553 11.068851 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255691 9.976344 4.400750 5.650313 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824600 6.104842 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144292 5.871076 23 C 7.495344 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135701 5.195174 6.600191 25 C 7.080881 5.382007 6.622173 4.019268 2.089699 26 C 4.705557 8.721240 12.438759 6.561797 7.725703 27 C 4.975189 8.063060 11.079259 4.914220 6.679253 28 C 6.080284 9.996456 13.543607 7.483478 8.741890 29 C 6.293190 9.425744 12.301020 6.083599 7.828713 30 C 6.768107 10.318740 13.486562 7.282761 8.792828 31 C 8.193124 11.708967 14.746560 8.507424 10.028521 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894018 7.443749 2.593844 2.073045 34 H 3.416205 2.308908 6.350449 3.354937 2.059554 35 H 4.380741 4.956297 6.942714 2.528821 5.192427 36 H 4.784363 3.910986 5.450532 3.101229 5.175766 37 H 3.818531 4.604531 7.068348 3.846454 5.940066 38 H 5.212960 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451585 6.129386 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189219 6.696122 44 H 8.014982 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693281 12.674305 7.057877 7.970984 46 H 4.904184 7.446028 10.158097 3.987662 6.027399 47 H 6.780323 10.852704 14.535923 8.521787 9.646380 48 H 7.116509 9.905061 12.422606 6.238913 8.135484 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672051 12.655912 0.000000 10 C 3.229709 2.975671 4.499327 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418832 1.547212 13 C 4.671929 3.426351 4.411308 11.825721 1.535088 14 C 3.025941 5.382492 7.026888 10.100159 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521372 4.313999 4.689487 12.924713 2.578071 17 C 5.500981 3.711997 4.733754 12.222446 2.548138 18 C 1.377212 5.982521 7.746251 6.865803 4.440608 19 C 6.852290 5.237898 5.242119 14.222895 3.868109 20 C 6.836349 4.740658 5.279380 13.577052 3.844191 21 C 6.045942 2.198878 1.323639 12.252369 3.604399 22 C 2.314734 6.472002 7.940527 7.775840 4.816675 23 C 7.397072 5.391268 5.495947 14.497086 4.333354 24 C 2.453501 6.693213 8.587759 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703444 4.126699 26 C 3.743445 7.869669 9.652382 4.833095 6.836878 27 C 2.829327 6.498281 8.573089 4.834835 5.608789 28 C 4.877909 8.726031 10.574764 3.510855 7.935326 29 C 4.214540 7.507135 9.595764 3.512382 6.900794 30 C 5.071859 8.568664 10.553632 2.592162 7.968599 31 C 6.466815 9.698893 11.688204 1.163175 9.285937 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440843 2.159829 34 H 4.055902 3.303034 3.920211 11.101903 2.194045 35 H 2.795996 5.287999 7.172059 9.316126 2.830288 36 H 4.063477 5.509224 6.983896 11.064586 2.767392 37 H 3.259820 6.386861 7.986381 10.144213 3.502097 38 H 3.782868 1.921800 4.055496 9.709727 1.934187 39 H 5.274207 3.558435 4.967591 11.522076 2.707974 40 H 7.583498 6.073429 5.796764 15.061156 4.731064 41 H 7.578961 5.317152 5.866986 13.988830 4.713754 42 H 6.398838 3.228127 2.151990 12.861068 4.013759 43 H 3.358569 7.331850 8.682587 7.747656 5.836285 44 H 7.091823 2.103190 2.149762 11.860804 4.960892 45 H 4.107134 8.280592 9.906135 5.634145 7.129232 46 H 2.447838 5.758847 7.916723 5.654756 4.827013 47 H 5.844702 9.673911 11.445791 3.492344 8.914517 48 H 4.843759 7.645898 9.794911 3.495262 7.227385 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183568 6.530078 24 C 4.940442 5.564977 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702769 8.342749 6.607161 4.731103 27 C 5.219849 5.814747 7.061231 5.377005 4.120818 28 C 7.362438 7.829568 9.446205 7.682287 5.978375 29 C 6.582190 7.081389 8.331005 6.648933 5.506440 30 C 7.544770 8.000488 9.446836 7.705910 6.308196 31 C 8.919256 9.322060 10.745925 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099802 2.874880 3.935834 6.405301 5.620930 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982772 45 H 6.358563 6.879930 8.610867 6.914350 4.862319 46 H 4.565769 5.215261 6.215242 4.616277 3.711687 47 H 8.302442 8.732153 10.430348 8.657496 6.875673 48 H 7.044967 7.512964 8.580095 6.978024 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768872 4.309854 6.818472 4.531540 4.997270 22 C 6.660007 7.299806 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269669 9.172502 25 C 4.903514 4.348006 7.244140 5.577247 5.081564 26 C 9.130873 9.162278 2.511289 10.496551 10.527541 27 C 8.118190 7.584794 2.481637 9.420196 8.956449 28 C 10.326407 10.156627 3.780551 11.684689 11.534946 29 C 9.439078 8.753265 3.761651 10.724061 10.114600 30 C 10.470787 9.979489 4.273669 11.794275 11.353725 31 C 11.816168 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619495 5.471715 5.749788 34 H 2.893080 4.125304 4.782722 4.170701 5.120300 35 H 4.560351 3.845792 4.092858 5.579796 4.996955 36 H 3.363651 3.002813 5.346058 4.145051 3.845478 37 H 4.539225 4.631411 4.297478 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698921 4.800972 7.092639 4.389424 5.367630 43 H 7.578420 8.339427 2.219836 8.919565 9.591037 44 H 5.790819 4.899517 7.948315 6.361014 5.539909 45 H 9.254431 9.554123 2.745159 10.622524 10.893517 46 H 7.355424 6.624981 2.668190 8.612502 7.985078 47 H 11.257831 11.186762 4.656491 12.624891 12.563838 48 H 9.778560 8.835382 4.629256 11.008889 10.163590 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072187 8.852157 0.000000 24 C 7.805590 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631430 7.930229 0.000000 26 C 8.856870 3.029355 11.108787 1.403345 9.055434 27 C 7.956450 3.776031 9.766148 1.402929 7.724527 28 C 9.889605 4.412638 12.213303 2.425529 9.874057 29 C 9.089042 4.958490 11.000642 2.426026 8.664386 30 C 9.999940 5.220287 12.170217 2.803607 9.700673 31 C 11.223488 6.625641 13.440799 4.232594 10.773621 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824648 6.133011 4.641713 3.870379 34 H 2.648002 4.605603 5.111624 6.043718 4.137127 35 H 6.404072 4.865817 5.735768 4.895353 6.522058 36 H 6.152005 5.780723 4.323228 6.395748 6.579452 37 H 7.008178 4.632922 5.936801 5.357814 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692621 7.283770 3.373841 7.427696 4.288523 40 H 5.042614 8.511467 2.162420 9.983784 6.325012 41 H 5.782199 9.438059 2.144950 9.846251 5.548932 42 H 1.081164 6.942561 5.166386 8.195484 3.149278 43 H 7.612263 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483087 6.222860 8.493044 1.081409 45 H 9.018829 2.733369 11.352796 2.164893 9.444827 46 H 7.345053 4.039229 8.860551 2.146571 7.005614 47 H 10.746949 5.073335 13.203909 3.408825 10.792034 48 H 9.408191 5.900115 11.153549 3.409494 8.755253 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726183 4.945052 6.825790 6.182892 7.027896 34 H 7.074096 6.498783 8.292015 7.805571 8.620821 35 H 6.231105 4.685987 7.171666 5.872412 7.023134 36 H 7.688612 6.364363 8.747763 7.604493 8.716476 37 H 6.514687 5.552904 7.612938 6.804258 7.744574 38 H 6.945522 5.268788 7.798537 6.343968 7.541465 39 H 8.815687 7.029231 9.702188 8.105277 9.391212 40 H 11.151694 10.242963 12.388789 11.574245 12.588355 41 H 11.226538 9.500005 12.161287 10.580472 11.872503 42 H 9.177978 8.508229 10.291294 9.696861 10.532876 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617014 8.136655 10.323273 8.954064 10.023360 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344779 3.257870 0.000000 34 H 9.981575 2.609183 1.779648 0.000000 35 H 8.265161 3.059497 4.253877 4.743353 0.000000 36 H 9.995839 2.499027 4.713879 4.530877 1.776339 37 H 9.054159 2.476453 4.852336 4.878295 1.774386 38 H 8.708010 4.034412 2.593437 3.459705 3.483186 39 H 10.540165 4.309260 4.529279 4.583337 3.537613 40 H 13.946084 4.494157 6.149471 4.651479 6.451208 41 H 13.017698 5.796713 6.603376 6.120599 5.557137 42 H 11.802734 4.912388 3.586336 2.548796 6.839656 43 H 6.636523 5.146414 4.666349 5.387863 5.922140 44 H 10.998665 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841828 5.922677 7.089252 6.698159 46 H 4.598652 5.572172 4.465172 5.997062 3.825567 47 H 2.674798 8.955086 7.710584 9.129077 8.192168 48 H 2.675887 8.048519 6.678389 8.332647 6.087615 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950462 6.147349 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359440 4.681568 43 H 6.816083 5.593359 6.664917 8.344932 9.350634 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000846 6.729491 7.468059 9.319551 11.188582 46 H 5.531488 4.937795 4.364785 6.013025 9.487896 47 H 9.734448 8.528154 8.826487 10.758995 13.290938 48 H 7.849073 7.215554 6.434509 8.081297 11.917106 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606891 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664046 9.217030 2.261046 10.089192 0.000000 46 H 8.481994 7.961285 4.792174 7.392925 4.297025 47 H 13.211952 11.101051 4.708316 11.248199 2.453833 48 H 10.525198 10.105703 6.344599 8.925487 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798091543 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3319 1274. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000463 -0.000002377 -0.000001599 2 9 0.000000305 -0.000001741 -0.000000411 3 9 -0.000000205 0.000001078 0.000000227 4 8 -0.000000215 0.000001111 0.000000487 5 7 0.000000137 -0.000000804 0.000002300 6 7 0.000000069 -0.000000198 -0.000001090 7 7 -0.000000146 0.000000355 0.000002893 8 7 0.000000063 -0.000000792 0.000004040 9 7 -0.000000298 0.000001789 -0.000000474 10 6 0.000000006 0.000000091 0.000000102 11 6 0.000000130 -0.000000331 -0.000001213 12 6 0.000000148 -0.000001009 0.000001059 13 6 -0.000000049 0.000000332 0.000000173 14 6 -0.000000082 0.000000821 -0.000002125 15 6 0.000000224 -0.000000784 -0.000001319 16 6 0.000000127 -0.000000594 0.000000058 17 6 -0.000000323 0.000001518 0.000000366 18 6 0.000000181 -0.000000935 -0.000001303 19 6 0.000000061 -0.000000357 -0.000000071 20 6 -0.000000336 0.000001788 0.000000457 21 6 0.000000056 -0.000001298 0.000003092 22 6 0.000000458 -0.000002121 -0.000001567 23 6 -0.000000152 0.000000851 0.000000179 24 6 0.000000097 -0.000000363 -0.000001082 25 6 -0.000000241 0.000000234 0.000004106 26 6 0.000000222 -0.000001026 -0.000001335 27 6 -0.000000133 0.000000879 -0.000000703 28 6 0.000000123 -0.000000487 -0.000001167 29 6 -0.000000249 0.000001442 -0.000000553 30 6 -0.000000103 0.000000756 -0.000000778 31 6 -0.000000239 0.000001319 -0.000000593 32 1 0.000000226 -0.000001020 -0.000001519 33 1 0.000000183 -0.000001105 0.000001095 34 1 0.000000300 -0.000001878 0.000000791 35 1 -0.000000219 0.000001550 -0.000001856 36 1 -0.000000151 0.000001187 -0.000002111 37 1 0.000000004 0.000000535 -0.000003085 38 1 -0.000000272 0.000001186 0.000001405 39 1 -0.000000419 0.000002241 0.000000612 40 1 0.000000201 -0.000001091 -0.000000253 41 1 -0.000000506 0.000002710 0.000000670 42 1 0.000000309 -0.000002272 0.000002826 43 1 0.000000575 -0.000002901 -0.000001687 44 1 -0.000000317 0.000000920 0.000004730 45 1 0.000000418 -0.000001991 -0.000001651 46 1 -0.000000232 0.000001402 -0.000000536 47 1 0.000000229 -0.000001017 -0.000001349 48 1 -0.000000426 0.000002396 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004730 RMS 0.000001282 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 0.000000020 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 Trust test= 0.00D+00 RLast= 2.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00224 0.00271 0.00350 0.00522 Eigenvalues --- 0.00589 0.00975 0.01318 0.01467 0.01494 Eigenvalues --- 0.01798 0.01911 0.01961 0.02052 0.02063 Eigenvalues --- 0.02125 0.02134 0.02158 0.02163 0.02176 Eigenvalues --- 0.02176 0.02192 0.02202 0.02213 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02463 Eigenvalues --- 0.02506 0.02651 0.02742 0.02909 0.03895 Eigenvalues --- 0.04824 0.04944 0.05447 0.05599 0.05688 Eigenvalues --- 0.05737 0.05840 0.06231 0.06628 0.06970 Eigenvalues --- 0.07399 0.08168 0.08479 0.09312 0.12400 Eigenvalues --- 0.14526 0.14754 0.15676 0.15962 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16058 0.16089 0.16163 0.16857 0.17360 Eigenvalues --- 0.17768 0.18886 0.19949 0.21953 0.22195 Eigenvalues --- 0.22720 0.22807 0.23358 0.23830 0.24090 Eigenvalues --- 0.24303 0.24638 0.24790 0.24887 0.25021 Eigenvalues --- 0.25053 0.25775 0.25860 0.26236 0.26817 Eigenvalues --- 0.27689 0.28325 0.29236 0.29641 0.30896 Eigenvalues --- 0.32444 0.32838 0.34033 0.34438 0.34486 Eigenvalues --- 0.34503 0.34548 0.34819 0.34963 0.35293 Eigenvalues --- 0.35395 0.35421 0.35476 0.35504 0.35537 Eigenvalues --- 0.35558 0.35636 0.35715 0.35996 0.36062 Eigenvalues --- 0.36482 0.41362 0.41916 0.42391 0.42443 Eigenvalues --- 0.42906 0.44423 0.44997 0.45667 0.46257 Eigenvalues --- 0.46663 0.46742 0.47376 0.47477 0.47600 Eigenvalues --- 0.47925 0.48741 0.49150 0.49955 0.52140 Eigenvalues --- 0.53214 0.54012 0.55865 0.56811 0.61171 Eigenvalues --- 0.63452 0.66678 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 57 56 55 54 53 52 51 50 49 48 RFO step: Lambda=-7.31453524D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.79961525D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 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2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 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D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-7.945491D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720560 2.572136 2 9 0 -3.568672 -1.110791 1.745516 3 9 0 -7.012470 -1.111396 -1.421996 4 8 0 -0.870877 0.268631 -1.268130 5 7 0 -2.116388 2.042203 0.709455 6 7 0 1.546305 -1.023599 0.239135 7 7 0 -1.807983 2.736017 -0.408245 8 7 0 -3.470247 3.763707 0.716441 9 7 0 8.641681 0.969507 -1.663934 10 6 0 -1.557701 -0.217210 -0.142848 11 6 0 -0.888936 -1.569569 0.262749 12 6 0 -1.426315 0.804085 1.011950 13 6 0 -3.036609 -0.461809 -0.473750 14 6 0 -0.805614 -2.526560 -0.929574 15 6 0 0.475068 -1.390079 0.874469 16 6 0 -3.968623 -0.892783 0.471568 17 6 0 -3.517892 -0.263996 -1.770260 18 6 0 2.648263 -0.974204 1.063734 19 6 0 -5.305124 -1.117982 0.185325 20 6 0 -4.850764 -0.476844 -2.109097 21 6 0 -3.108942 2.666770 1.363131 22 6 0 2.400803 -1.320516 2.369786 23 6 0 -5.723938 -0.900692 -1.119208 24 6 0 3.942814 -0.566295 0.498532 25 6 0 -2.650089 3.756350 -0.359987 26 6 0 5.123713 -0.597748 1.256071 27 6 0 4.007696 -0.131723 -0.833815 28 6 0 6.332117 -0.203710 0.705788 29 6 0 5.211375 0.264022 -1.395386 30 6 0 6.383517 0.231316 -0.627076 31 6 0 7.628236 0.638156 -1.199057 32 1 0 -1.532962 -2.012609 1.028657 33 1 0 -0.366521 1.026417 1.160741 34 1 0 -1.844492 0.412611 1.939197 35 1 0 -0.148428 -2.116429 -1.697660 36 1 0 -1.795874 -2.689940 -1.362416 37 1 0 -0.407188 -3.492157 -0.607311 38 1 0 -1.058944 1.225550 -1.330605 39 1 0 -2.811900 0.059101 -2.526913 40 1 0 -5.991245 -1.450705 0.954941 41 1 0 -5.211332 -0.319956 -3.119406 42 1 0 -3.524158 2.297206 2.290458 43 1 0 3.083845 -1.357997 3.206312 44 1 0 -2.663341 4.517488 -1.128062 45 1 0 5.106126 -0.939075 2.285847 46 1 0 3.095975 -0.108421 -1.420057 47 1 0 7.239307 -0.232936 1.299838 48 1 0 5.250628 0.599972 -2.426206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436908 0.000000 3 F 8.748963 4.678983 0.000000 4 O 4.617824 4.273519 6.296612 0.000000 5 N 5.082415 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332896 8.718928 3.128015 4.799548 7 N 5.939297 4.747278 6.551104 2.775890 1.351201 8 N 7.163228 4.982912 6.394285 4.786523 2.190105 9 N 9.353916 12.846973 15.793706 9.546551 11.068862 10 C 3.866013 2.899726 5.673649 1.405001 2.478608 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678904 2.965562 6.387354 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098170 6.385157 2.816376 5.027737 15 C 1.750890 4.145908 7.836749 3.025494 4.303886 16 C 5.228887 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664936 18 C 2.538598 6.255698 9.976344 4.400747 5.650321 19 C 6.534263 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665473 21 C 5.965234 3.824596 6.104834 4.205180 1.342587 22 C 1.712817 6.005691 10.150421 5.144288 5.871081 23 C 7.495349 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633732 11.135699 5.195172 6.600202 25 C 7.080878 5.382007 6.622174 4.019266 2.089699 26 C 4.705556 8.721257 12.438763 6.561807 7.725749 27 C 4.975188 8.063056 11.079249 4.914202 6.679224 28 C 6.080283 9.996472 13.543609 7.483487 8.741932 29 C 6.293188 9.425741 12.301011 6.083584 7.828690 30 C 6.768106 10.318746 13.486558 7.282759 8.792839 31 C 8.193123 11.708974 14.746555 8.507422 10.028532 32 H 2.769299 2.339076 6.069835 3.304186 4.108987 33 H 3.283199 3.894019 7.443749 2.593844 2.073045 34 H 3.416207 2.308909 6.350450 3.354937 2.059554 35 H 4.380743 4.956293 6.942705 2.528822 5.192426 36 H 4.784364 3.910980 5.450525 3.101234 5.175766 37 H 3.818533 4.604529 7.068344 3.846455 5.940066 38 H 5.212955 4.606489 6.396416 0.977224 2.438638 39 H 6.468246 4.493885 4.498411 2.322931 3.858822 40 H 6.935522 2.570878 2.609188 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871160 3.451577 6.129372 4.880426 2.132232 43 H 2.447697 6.815498 11.109348 6.189214 6.696124 44 H 8.014978 6.383933 7.119386 4.613602 3.130920 45 H 4.437183 8.693306 12.674311 7.057894 7.971056 46 H 4.904183 7.446013 10.158082 3.987626 6.027332 47 H 6.780323 10.852726 14.535929 8.521802 9.646442 48 H 7.116508 9.905051 12.422592 6.238890 8.135436 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950678 2.254814 0.000000 9 N 7.611735 10.672057 12.655929 0.000000 10 C 3.229710 2.975673 4.499324 10.380241 0.000000 11 C 2.495804 4.453421 5.942461 10.049461 1.562252 12 C 3.574093 2.427959 3.608926 10.418842 1.547212 13 C 4.671929 3.426354 4.411301 11.825721 1.535087 14 C 3.025938 5.382495 7.026884 10.100157 2.552973 15 C 1.298271 4.886957 6.492457 8.871567 2.557871 16 C 5.521374 4.314003 4.689481 12.924715 2.578071 17 C 5.500978 3.712001 4.733746 12.222441 2.548138 18 C 1.377212 5.982524 7.746263 6.865802 4.440610 19 C 6.852290 5.237903 5.242113 14.222895 3.868109 20 C 6.836346 4.740663 5.279371 13.577046 3.844191 21 C 6.045951 2.198878 1.323639 12.252387 3.604395 22 C 2.314734 6.472001 7.940535 7.775838 4.816676 23 C 7.397070 5.391273 5.495939 14.497082 4.333354 24 C 2.453501 6.693218 8.587774 5.395767 5.548774 25 C 6.388786 1.323839 1.353296 11.703455 4.126698 26 C 3.743442 7.869711 9.652442 4.833095 6.836891 27 C 2.829330 6.498243 8.573057 4.834835 5.608777 28 C 4.877907 8.726070 10.574821 3.510855 7.935338 29 C 4.214542 7.507103 9.595737 3.512382 6.900784 30 C 5.071859 8.568670 10.553649 2.592162 7.968601 31 C 6.466816 9.698898 11.688222 1.163175 9.285939 32 H 3.329170 4.968880 6.100523 10.939215 2.143944 33 H 2.951411 2.731714 4.162124 9.440855 2.159829 34 H 4.055911 3.303034 3.920211 11.101914 2.194046 35 H 2.795993 5.288001 7.172055 9.316124 2.830287 36 H 4.063474 5.509228 6.983891 11.064585 2.767393 37 H 3.259814 6.386863 7.986377 10.144206 3.502097 38 H 3.782867 1.921801 4.055493 9.709727 1.934187 39 H 5.274202 3.558438 4.967582 11.522069 2.707974 40 H 7.583500 6.073434 5.796758 15.061158 4.731064 41 H 7.578956 5.317156 5.866976 13.988820 4.713754 42 H 6.398849 3.228127 2.151990 12.861090 4.013754 43 H 3.358569 7.331845 8.682593 7.747652 5.836284 44 H 7.091825 2.103190 2.149761 11.860811 4.960892 45 H 4.107128 8.280661 9.906229 5.634146 7.129253 46 H 2.447845 5.758767 7.916645 5.654756 4.826986 47 H 5.844699 9.673970 11.445875 3.492344 8.914535 48 H 4.843763 7.645839 9.794851 3.495262 7.227368 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073811 0.000000 15 C 1.505631 2.906633 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825840 4.489545 17 C 3.570582 3.640905 1.397034 3.630758 4.919999 18 C 3.675298 4.446030 5.911360 4.279294 2.220710 19 C 4.439892 4.407131 2.451755 4.844861 5.827484 20 C 4.745080 4.807136 2.442487 4.685707 6.172532 21 C 4.907733 2.534592 3.628687 6.126377 5.435250 22 C 3.914589 4.583064 6.195847 4.756198 2.439111 23 C 5.072913 5.090939 2.798387 5.183563 6.530078 24 C 4.940441 5.564987 7.047595 5.331950 3.584022 25 C 5.644012 3.477888 4.237358 6.572783 6.146236 26 C 6.171149 6.702806 8.342759 6.607139 4.731101 27 C 5.219852 5.814728 7.061220 5.377022 4.120819 28 C 7.362435 7.829601 9.446213 7.682268 5.978373 29 C 6.582193 7.081374 8.330995 6.648947 5.506442 30 C 7.544770 8.000497 9.446836 7.705907 6.308196 31 C 8.919256 9.322069 10.745925 9.012096 7.718877 32 H 1.094381 2.818761 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574816 34 H 2.766334 1.089913 2.829853 4.236489 3.124691 35 H 2.165782 4.183824 3.546451 1.090898 2.744482 36 H 2.172309 4.240565 2.700688 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781975 3.749275 39 H 3.759331 3.872776 2.130099 3.641746 4.947088 40 H 5.150420 5.091750 3.427674 5.621355 6.467098 41 H 5.628820 5.714711 3.427687 5.392107 7.030743 42 H 5.099799 2.874880 3.935824 6.405295 5.620934 43 H 4.948971 5.461810 7.197636 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358555 6.879986 8.610882 6.914313 4.862314 46 H 4.565775 5.215212 6.215221 4.616316 3.711691 47 H 8.302438 8.732199 10.430362 8.657468 6.875671 48 H 7.044972 7.512932 8.580080 6.978050 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643829 6.823298 0.000000 19 C 1.385239 2.783487 8.003039 0.000000 20 C 2.758806 1.391640 8.157795 2.425257 0.000000 21 C 3.768866 4.309846 6.818486 4.531533 4.997261 22 C 6.660012 7.299806 1.373659 8.012128 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918216 7.803905 1.470273 9.269671 9.172499 25 C 4.903514 4.348004 7.244147 5.577247 5.081563 26 C 9.130885 9.162282 2.511288 10.496561 10.527543 27 C 8.118183 7.584781 2.481637 9.420189 8.956437 28 C 10.326418 10.156630 3.780551 11.684697 11.534947 29 C 9.439071 8.753253 3.761651 10.724054 10.114588 30 C 10.470789 9.979485 4.273668 11.794276 11.353720 31 C 11.816170 11.197157 5.702636 13.125255 12.561721 32 H 2.738029 3.851173 4.308382 3.967464 4.817872 33 H 4.139253 4.493002 3.619506 5.471716 5.749788 34 H 2.893081 4.125305 4.782733 4.170702 5.120301 35 H 4.560345 3.845786 4.092855 5.579788 4.996947 36 H 3.363645 3.002813 5.346055 4.145043 3.845475 37 H 4.539223 4.631410 4.297471 5.500433 5.576096 38 H 4.025094 2.908345 4.931041 5.081361 4.228722 39 H 3.351862 1.084131 6.616180 3.867548 2.149133 40 H 2.153121 3.866843 8.653323 1.083410 3.411368 41 H 3.842857 2.165887 8.927482 3.401013 1.084135 42 H 3.698910 4.800961 7.092655 4.389411 5.367617 43 H 7.578426 8.339427 2.219835 8.919572 9.591038 44 H 5.790820 4.899517 7.948319 6.361016 5.539909 45 H 9.254449 9.554132 2.745157 10.622539 10.893523 46 H 7.355407 6.624959 2.668191 8.612487 7.985059 47 H 11.257847 11.186769 4.656491 12.624904 12.563842 48 H 9.778548 8.835364 4.629256 11.008876 10.163573 21 22 23 24 25 21 C 0.000000 22 C 6.875252 0.000000 23 C 5.072178 8.852160 0.000000 24 C 7.805607 2.539338 9.806885 0.000000 25 C 2.089705 7.664054 5.631430 7.930238 0.000000 26 C 8.856927 3.029356 11.108792 1.403345 9.055485 27 C 7.956423 3.776028 9.766139 1.402929 7.724489 28 C 9.889659 4.412638 12.213307 2.425529 9.874106 29 C 9.089020 4.958487 11.000632 2.426025 8.664353 30 C 9.999958 5.220286 12.170214 2.803607 9.700683 31 C 11.223505 6.625639 13.440795 4.232593 10.773631 32 H 4.948957 4.213326 4.838798 5.688319 6.037979 33 H 3.201967 3.824652 6.133011 4.641726 3.870379 34 H 2.648003 4.605612 5.111625 6.043730 4.137127 35 H 6.404068 4.865817 5.735760 4.895349 6.522056 36 H 6.151999 5.780722 4.323222 6.395744 6.579453 37 H 7.008174 4.632919 5.936798 5.357805 7.591616 38 H 3.679106 5.669673 5.131058 5.619077 3.143054 39 H 4.692613 7.283767 3.373841 7.427691 4.288520 40 H 5.042607 8.511475 2.162420 9.983788 6.325012 41 H 5.782190 9.438058 2.144950 9.846245 5.548931 42 H 1.081164 6.942576 5.166372 8.195505 3.149278 43 H 7.612271 1.080614 9.823252 2.949015 8.470716 44 H 3.135245 8.483087 6.222861 8.493051 1.081409 45 H 9.018917 2.733371 11.352804 2.164892 9.444910 46 H 7.344986 4.039226 8.860535 2.146571 7.005531 47 H 10.747026 5.073336 13.203916 3.408825 10.792107 48 H 9.408143 5.900111 11.153535 3.409494 8.755188 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140474 8.076869 7.519648 8.393289 33 H 5.726227 4.945029 6.825829 6.182876 7.027909 34 H 7.074134 6.498768 8.292049 7.805560 8.620833 35 H 6.231083 4.686006 7.171647 5.872428 7.023131 36 H 7.688591 6.364379 8.747745 7.604507 8.716474 37 H 6.514650 5.552928 7.612906 6.804278 7.744567 38 H 6.945542 5.268760 7.798555 6.343945 7.541465 39 H 8.815689 7.029216 9.702188 8.105263 9.391205 40 H 11.151705 10.242958 12.388798 11.574240 12.588357 41 H 11.226537 9.499991 12.161284 10.580459 11.872495 42 H 9.178039 8.508207 10.291351 9.696845 10.532898 43 H 2.922753 4.322021 4.258670 5.322870 5.301756 44 H 9.617064 8.136613 10.323321 8.954026 10.023367 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344791 3.257868 0.000000 34 H 9.981586 2.609181 1.779648 0.000000 35 H 8.265159 3.059497 4.253881 4.743354 0.000000 36 H 9.995837 2.499026 4.713881 4.530875 1.776340 37 H 9.054153 2.476454 4.852337 4.878295 1.774386 38 H 8.708010 4.034412 2.593435 3.459705 3.483187 39 H 10.540158 4.309262 4.529279 4.583338 3.537608 40 H 13.946086 4.494159 6.149472 4.651481 6.451201 41 H 13.017689 5.796716 6.603376 6.120599 5.557128 42 H 11.802756 4.912383 3.586340 2.548796 6.839650 43 H 6.636519 5.146416 4.666349 5.387869 5.922141 44 H 10.998672 6.969315 4.764617 5.189277 7.117449 45 H 4.581839 6.841819 5.922744 7.089310 6.698122 46 H 4.598652 5.572180 4.465116 5.997022 3.825613 47 H 2.674798 8.955081 7.710638 9.129124 8.192141 48 H 2.675887 8.048525 6.678354 8.332621 6.087645 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984362 4.817126 0.000000 39 H 3.153662 4.698824 2.421695 0.000000 40 H 4.950453 6.147346 6.059179 4.950865 0.000000 41 H 4.513224 6.281185 4.778151 2.500402 4.299670 42 H 6.418884 7.185353 4.509747 5.359430 4.681555 43 H 6.816084 5.593359 6.664910 8.344928 9.350643 44 H 7.263225 8.337615 3.667692 4.675047 7.143751 45 H 8.000810 6.729430 7.468093 9.319557 11.188598 46 H 5.531524 4.937851 4.364726 6.013001 9.487883 47 H 9.734422 8.528108 8.826516 10.758999 13.290953 48 H 7.849100 7.215593 6.434469 8.081277 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242012 0.000000 43 H 10.483425 7.606904 0.000000 44 H 5.818812 4.166165 9.291838 0.000000 45 H 11.664048 9.217122 2.261056 10.089275 0.000000 46 H 8.481974 7.961226 4.792168 7.392835 4.297024 47 H 13.211953 11.101131 4.708319 11.248273 2.453835 48 H 10.525180 10.105661 6.344592 8.925413 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798256956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 736. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3132 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1313. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 3457 3151. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000529 -0.000002394 -0.000001836 2 9 0.000000342 -0.000001740 -0.000000296 3 9 -0.000000266 0.000001077 0.000000219 4 8 -0.000000233 0.000001164 0.000000466 5 7 -0.000000232 -0.000000410 0.000002310 6 7 -0.000000016 -0.000000200 -0.000001249 7 7 -0.000000165 0.000000051 0.000003126 8 7 -0.000000239 -0.000000725 0.000004482 9 7 -0.000000416 0.000001757 -0.000000417 10 6 -0.000000102 0.000000008 0.000000244 11 6 0.000000030 -0.000000194 -0.000001198 12 6 0.000000129 -0.000000887 0.000001094 13 6 -0.000000195 0.000000294 0.000000005 14 6 -0.000000075 0.000000777 -0.000002155 15 6 0.000000091 -0.000000888 -0.000001113 16 6 0.000000116 -0.000000540 -0.000000316 17 6 -0.000000118 0.000001498 0.000000693 18 6 0.000000261 -0.000000928 -0.000001155 19 6 0.000000135 -0.000000347 -0.000000012 20 6 -0.000000371 0.000001784 0.000000441 21 6 0.000000511 -0.000001787 0.000003070 22 6 0.000000385 -0.000002180 -0.000001395 23 6 -0.000000112 0.000000849 0.000000260 24 6 0.000000165 -0.000000340 -0.000001126 25 6 0.000000073 0.000000187 0.000003715 26 6 0.000000319 -0.000001011 -0.000001294 27 6 -0.000000137 0.000000894 -0.000000840 28 6 0.000000065 -0.000000488 -0.000001090 29 6 -0.000000241 0.000001401 -0.000000540 30 6 -0.000000183 0.000000755 -0.000000779 31 6 -0.000000008 0.000001384 -0.000000708 32 1 0.000000307 -0.000001004 -0.000001554 33 1 0.000000105 -0.000001120 0.000001106 34 1 0.000000352 -0.000001851 0.000000710 35 1 -0.000000224 0.000001547 -0.000001846 36 1 -0.000000116 0.000001199 -0.000002093 37 1 -0.000000001 0.000000530 -0.000003090 38 1 -0.000000217 0.000001189 0.000001334 39 1 -0.000000443 0.000002223 0.000000613 40 1 0.000000199 -0.000001087 -0.000000270 41 1 -0.000000538 0.000002718 0.000000618 42 1 0.000000320 -0.000002144 0.000002699 43 1 0.000000600 -0.000002878 -0.000001706 44 1 -0.000000361 0.000001050 0.000004646 45 1 0.000000403 -0.000001951 -0.000001625 46 1 -0.000000244 0.000001356 -0.000000548 47 1 0.000000236 -0.000000966 -0.000001332 48 1 -0.000000423 0.000002367 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004646 RMS 0.000001284 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 0.000000067 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= -5.46D-12 DEPred=-7.95D-12 R= 6.87D-01 Trust test= 6.87D-01 RLast= 1.35D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00211 0.00295 0.00348 0.00521 Eigenvalues --- 0.00588 0.00978 0.01318 0.01456 0.01500 Eigenvalues --- 0.01799 0.01925 0.01957 0.02054 0.02064 Eigenvalues --- 0.02125 0.02133 0.02162 0.02164 0.02176 Eigenvalues --- 0.02178 0.02192 0.02202 0.02216 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02286 0.02471 Eigenvalues --- 0.02506 0.02652 0.02785 0.02910 0.03902 Eigenvalues --- 0.04834 0.04953 0.05450 0.05601 0.05688 Eigenvalues --- 0.05753 0.05836 0.06247 0.06632 0.06968 Eigenvalues --- 0.07396 0.08187 0.08484 0.09313 0.12397 Eigenvalues --- 0.14643 0.14778 0.15702 0.15962 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16013 Eigenvalues --- 0.16049 0.16083 0.16163 0.16846 0.17328 Eigenvalues --- 0.17804 0.18885 0.19797 0.21959 0.22265 Eigenvalues --- 0.22714 0.22950 0.23356 0.23863 0.24087 Eigenvalues --- 0.24370 0.24640 0.24803 0.24886 0.25018 Eigenvalues --- 0.25056 0.25784 0.25864 0.26271 0.26807 Eigenvalues --- 0.27721 0.28381 0.29263 0.29645 0.30942 Eigenvalues --- 0.32494 0.32796 0.34273 0.34439 0.34496 Eigenvalues --- 0.34498 0.34546 0.34823 0.34941 0.35296 Eigenvalues --- 0.35395 0.35421 0.35475 0.35500 0.35554 Eigenvalues --- 0.35562 0.35635 0.35802 0.35986 0.36055 Eigenvalues --- 0.36478 0.41338 0.41901 0.42388 0.42430 Eigenvalues --- 0.42909 0.44319 0.45080 0.45654 0.46311 Eigenvalues --- 0.46672 0.46733 0.47345 0.47469 0.47608 Eigenvalues --- 0.47960 0.48887 0.49208 0.50147 0.52121 Eigenvalues --- 0.53191 0.54013 0.55884 0.56853 0.61136 Eigenvalues --- 0.63439 0.66684 1.26415 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 58 57 56 55 54 53 52 51 50 49 RFO step: Lambda=-6.56576761D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21733 0.78267 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002881 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90089 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 -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=-3.174838D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720572 2.572127 2 9 0 -3.568670 -1.110799 1.745512 3 9 0 -7.012472 -1.111387 -1.421995 4 8 0 -0.870878 0.268636 -1.268130 5 7 0 -2.116387 2.042200 0.709464 6 7 0 1.546305 -1.023600 0.239130 7 7 0 -1.807986 2.736018 -0.408234 8 7 0 -3.470243 3.763706 0.716463 9 7 0 8.641684 0.969502 -1.663933 10 6 0 -1.557701 -0.217210 -0.142850 11 6 0 -0.888936 -1.569571 0.262740 12 6 0 -1.426314 0.804080 1.011953 13 6 0 -3.036610 -0.461807 -0.473752 14 6 0 -0.805614 -2.526556 -0.929587 15 6 0 0.475068 -1.390084 0.874462 16 6 0 -3.968622 -0.892784 0.471565 17 6 0 -3.517894 -0.263988 -1.770260 18 6 0 2.648262 -0.974207 1.063730 19 6 0 -5.305124 -1.117982 0.185323 20 6 0 -4.850766 -0.476833 -2.109096 21 6 0 -3.108937 2.666766 1.363148 22 6 0 2.400801 -1.320525 2.369780 23 6 0 -5.723940 -0.900685 -1.119208 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650090 3.756352 -0.359968 26 6 0 5.123703 -0.597694 1.256087 27 6 0 4.007706 -0.131776 -0.833832 28 6 0 6.332107 -0.203658 0.705805 29 6 0 5.211386 0.263968 -1.395403 30 6 0 6.383519 0.231313 -0.627077 31 6 0 7.628238 0.638152 -1.199057 32 1 0 -1.532962 -2.012614 1.028647 33 1 0 -0.366520 1.026411 1.160744 34 1 0 -1.844490 0.412602 1.939198 35 1 0 -0.148428 -2.116422 -1.697672 36 1 0 -1.795874 -2.689932 -1.362430 37 1 0 -0.407189 -3.492155 -0.607329 38 1 0 -1.058946 1.225555 -1.330602 39 1 0 -2.811902 0.059112 -2.526912 40 1 0 -5.991245 -1.450708 0.954939 41 1 0 -5.211336 -0.319940 -3.119404 42 1 0 -3.524149 2.297199 2.290474 43 1 0 3.083842 -1.358013 3.206306 44 1 0 -2.663343 4.517493 -1.128040 45 1 0 5.106108 -0.938974 2.285879 46 1 0 3.095993 -0.108514 -1.420088 47 1 0 7.239289 -0.232842 1.299870 48 1 0 5.250647 0.599876 -2.426237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617824 4.273519 6.296612 0.000000 5 N 5.082413 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332895 8.718929 3.128016 4.799548 7 N 5.939297 4.747276 6.551100 2.775890 1.351201 8 N 7.163225 4.982914 6.394289 4.786525 2.190105 9 N 9.353917 12.846973 15.793709 9.546554 11.068866 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678903 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098170 6.385159 2.816375 5.027737 15 C 1.750890 4.145907 7.836749 3.025495 4.303886 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255696 9.976344 4.400748 5.650318 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965230 3.824598 6.104838 4.205182 1.342587 22 C 1.712817 6.005687 10.150419 5.144289 5.871078 23 C 7.495347 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633730 11.135701 5.195173 6.600201 25 C 7.080877 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721248 12.438760 6.561799 7.725720 27 C 4.975189 8.063063 11.079256 4.914217 6.679256 28 C 6.080284 9.996464 13.543608 7.483480 8.741908 29 C 6.293190 9.425748 12.301017 6.083597 7.828719 30 C 6.768107 10.318745 13.486561 7.282761 8.792841 31 C 8.193124 11.708973 14.746558 8.507425 10.028535 32 H 2.769298 2.339076 6.069835 3.304185 4.108987 33 H 3.283198 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956294 6.942708 2.528822 5.192427 36 H 4.784364 3.910981 5.450527 3.101232 5.175765 37 H 3.818534 4.604529 7.068345 3.846455 5.940066 38 H 5.212956 4.606489 6.396415 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858822 40 H 6.935519 2.570878 2.609188 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460645 42 H 5.871155 3.451582 6.129379 4.880429 2.132232 43 H 2.447697 6.815494 11.109346 6.189215 6.696123 44 H 8.014978 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693290 12.674307 7.057880 7.971005 46 H 4.904184 7.446028 10.158092 3.987656 6.027394 47 H 6.780323 10.852714 14.535924 8.521791 9.646402 48 H 7.116509 9.905062 12.422601 6.238910 8.135485 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950677 2.254814 0.000000 9 N 7.611734 10.672065 12.655933 0.000000 10 C 3.229711 2.975672 4.499325 10.380242 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574092 2.427959 3.608926 10.418844 1.547212 13 C 4.671929 3.426352 4.411305 11.825723 1.535088 14 C 3.025939 5.382494 7.026886 10.100155 2.552973 15 C 1.298271 4.886958 6.492457 8.871567 2.557872 16 C 5.521374 4.314000 4.689484 12.924716 2.578071 17 C 5.500980 3.711998 4.733750 12.222444 2.548138 18 C 1.377212 5.982524 7.746259 6.865803 4.440609 19 C 6.852291 5.237900 5.242116 14.222896 3.868109 20 C 6.836348 4.740659 5.279375 13.577049 3.844191 21 C 6.045949 2.198878 1.323639 12.252388 3.604397 22 C 2.314734 6.472000 7.940530 7.775840 4.816675 23 C 7.397071 5.391269 5.495943 14.497085 4.333354 24 C 2.453501 6.693219 8.587771 5.395767 5.548774 25 C 6.388787 1.323839 1.353296 11.703461 4.126699 26 C 3.743444 7.869684 9.652405 4.833095 6.836882 27 C 2.829327 6.498281 8.573093 4.834835 5.608789 28 C 4.877908 8.726047 10.574789 3.510855 7.935331 29 C 4.214540 7.507138 9.595772 3.512382 6.900795 30 C 5.071859 8.568675 10.553650 2.592162 7.968602 31 C 6.466815 9.698905 11.688224 1.163175 9.285941 32 H 3.329169 4.968880 6.100524 10.939214 2.143943 33 H 2.951410 2.731716 4.162123 9.440857 2.159829 34 H 4.055909 3.303034 3.920211 11.101915 2.194045 35 H 2.795994 5.288000 7.172058 9.316122 2.830287 36 H 4.063475 5.509226 6.983893 11.064582 2.767392 37 H 3.259815 6.386862 7.986379 10.144204 3.502097 38 H 3.782869 1.921801 4.055495 9.709732 1.934187 39 H 5.274205 3.558436 4.967586 11.522073 2.707974 40 H 7.583499 6.073431 5.796761 15.061159 4.731064 41 H 7.578959 5.317153 5.866980 13.988825 4.713754 42 H 6.398846 3.228127 2.151990 12.861089 4.013756 43 H 3.358569 7.331847 8.682590 7.747655 5.836284 44 H 7.091827 2.103190 2.149761 11.860820 4.960892 45 H 4.107133 8.280611 9.906163 5.634145 7.129238 46 H 2.447840 5.758839 7.916716 5.654756 4.827010 47 H 5.844701 9.673931 11.445822 3.492344 8.914523 48 H 4.843760 7.645897 9.794913 3.495262 7.227385 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073811 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825841 4.489545 17 C 3.570583 3.640904 1.397033 3.630759 4.919999 18 C 3.675298 4.446027 5.911360 4.279295 2.220710 19 C 4.439892 4.407131 2.451755 4.844862 5.827484 20 C 4.745080 4.807136 2.442487 4.685708 6.172532 21 C 4.907734 2.534592 3.628691 6.126379 5.435249 22 C 3.914589 4.583061 6.195846 4.756200 2.439111 23 C 5.072914 5.090939 2.798387 5.183564 6.530079 24 C 4.940441 5.564985 7.047595 5.331952 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171151 6.702783 8.342752 6.607154 4.731103 27 C 5.219849 5.814751 7.061230 5.377006 4.120818 28 C 7.362437 7.829583 9.446208 7.682280 5.978375 29 C 6.582190 7.081395 8.331004 6.648933 5.506440 30 C 7.544770 8.000498 9.446838 7.705906 6.308196 31 C 8.919256 9.322071 10.745927 9.012095 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124690 35 H 2.165782 4.183824 3.546453 1.090898 2.744482 36 H 2.172309 4.240565 2.700688 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781974 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621356 6.467097 41 H 5.628821 5.714711 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935829 6.405298 5.620933 43 H 4.948970 5.461808 7.197635 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358561 6.879947 8.610872 6.914341 4.862318 46 H 4.565770 5.215258 6.215238 4.616282 3.711688 47 H 8.302441 8.732170 10.430353 8.657487 6.875673 48 H 7.044968 7.512966 8.580093 6.978026 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643828 6.823299 0.000000 19 C 1.385238 2.783487 8.003039 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768869 4.309850 6.818481 4.531537 4.997265 22 C 6.660010 7.299805 1.373659 8.012125 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918216 7.803907 1.470274 9.269671 9.172501 25 C 4.903513 4.348004 7.244145 5.577246 5.081563 26 C 9.130878 9.162279 2.511288 10.496555 10.527541 27 C 8.118190 7.584790 2.481637 9.420196 8.956445 28 C 10.326412 10.156627 3.780551 11.684693 11.534945 29 C 9.439079 8.753262 3.761651 10.724060 10.114596 30 C 10.470790 9.979488 4.273669 11.794277 11.353723 31 C 11.816171 11.197160 5.702636 13.125257 12.561724 32 H 2.738029 3.851173 4.308382 3.967464 4.817871 33 H 4.139253 4.493002 3.619502 5.471716 5.749788 34 H 2.893081 4.125304 4.782730 4.170702 5.120301 35 H 4.560347 3.845788 4.092856 5.579791 4.996950 36 H 3.363646 3.002813 5.346057 4.145045 3.845476 37 H 4.539224 4.631410 4.297474 5.500433 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653321 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698916 4.800967 7.092649 4.389419 5.367624 43 H 7.578424 8.339427 2.219835 8.919569 9.591038 44 H 5.790819 4.899516 7.948319 6.361014 5.539908 45 H 9.254437 9.554125 2.745159 10.622530 10.893518 46 H 7.355422 6.624976 2.668190 8.612499 7.985072 47 H 11.257837 11.186763 4.656491 12.624896 12.563838 48 H 9.778560 8.835377 4.629256 11.008887 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072182 8.852159 0.000000 24 C 7.805603 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631429 7.930238 0.000000 26 C 8.856892 3.029355 11.108789 1.403345 9.055452 27 C 7.956455 3.776030 9.766146 1.402929 7.724528 28 C 9.889629 4.412638 12.213304 2.425529 9.874078 29 C 9.089050 4.958489 11.000639 2.426026 8.664391 30 C 9.999957 5.220287 12.170217 2.803607 9.700687 31 C 11.223506 6.625640 13.440798 4.232594 10.773637 32 H 4.948958 4.213326 4.838798 5.688319 6.037979 33 H 3.201965 3.824649 6.133011 4.641723 3.870379 34 H 2.648002 4.605607 5.111624 6.043727 4.137127 35 H 6.404070 4.865818 5.735763 4.895350 6.522057 36 H 6.152002 5.780723 4.323224 6.395745 6.579452 37 H 7.008176 4.632922 5.936799 5.357808 7.591617 38 H 3.679108 5.669674 5.131057 5.619080 3.143056 39 H 4.692617 7.283768 3.373841 7.427693 4.288521 40 H 5.042611 8.511472 2.162420 9.983787 6.325011 41 H 5.782194 9.438058 2.144950 9.846248 5.548931 42 H 1.081164 6.942568 5.166379 8.195498 3.149278 43 H 7.612266 1.080614 9.823251 2.949016 8.470716 44 H 3.135245 8.483086 6.222859 8.493052 1.081409 45 H 9.018856 2.733370 11.352798 2.164892 9.444851 46 H 7.345049 4.039228 8.860547 2.146571 7.005606 47 H 10.746977 5.073336 13.203911 3.408825 10.792060 48 H 9.408195 5.900114 11.153545 3.409494 8.755253 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519645 8.393288 33 H 5.726200 4.945057 6.825808 6.182900 7.027909 34 H 7.074111 6.498788 8.292031 7.805578 8.620833 35 H 6.231099 4.685988 7.171659 5.872412 7.023130 36 H 7.688605 6.364364 8.747757 7.604493 8.716473 37 H 6.514675 5.552904 7.612926 6.804256 7.744567 38 H 6.945528 5.268785 7.798543 6.343967 7.541469 39 H 8.815686 7.029226 9.702186 8.105272 9.391209 40 H 11.151699 10.242964 12.388793 11.574245 12.588357 41 H 11.226536 9.499999 12.161284 10.580466 11.872499 42 H 9.178002 8.508235 10.291320 9.696871 10.532895 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617032 8.136656 10.323293 8.954067 10.023373 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344792 3.257868 0.000000 34 H 9.981587 2.609181 1.779648 0.000000 35 H 8.265157 3.059497 4.253880 4.743354 0.000000 36 H 9.995836 2.499026 4.713880 4.530875 1.776339 37 H 9.054151 2.476454 4.852337 4.878295 1.774386 38 H 8.708014 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309262 4.529279 4.583337 3.537610 40 H 13.946087 4.494158 6.149471 4.651480 6.451203 41 H 13.017693 5.796715 6.603376 6.120599 5.557131 42 H 11.802754 4.912385 3.586337 2.548796 6.839653 43 H 6.636522 5.146415 4.666349 5.387866 5.922141 44 H 10.998680 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841826 5.922696 7.089271 6.698150 46 H 4.598652 5.572174 4.465170 5.997061 3.825574 47 H 2.674798 8.955084 7.710604 9.129095 8.192160 48 H 2.675887 8.048520 6.678393 8.332650 6.087618 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817126 0.000000 39 H 3.153661 4.698824 2.421694 0.000000 40 H 4.950455 6.147346 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418888 7.185355 4.509749 5.359435 4.681562 43 H 6.816084 5.593360 6.664913 8.344929 9.350639 44 H 7.263224 8.337615 3.667693 4.675047 7.143749 45 H 8.000836 6.729475 7.468067 9.319551 11.188589 46 H 5.531493 4.937802 4.364776 6.013018 9.487894 47 H 9.734440 8.528139 8.826495 10.758994 13.290944 48 H 7.849076 7.215556 6.434506 8.081291 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242019 0.000000 43 H 10.483425 7.606897 0.000000 44 H 5.818811 4.166165 9.291839 0.000000 45 H 11.664045 9.217060 2.261048 10.089215 0.000000 46 H 8.481987 7.961282 4.792173 7.392915 4.297025 47 H 13.211951 11.101082 4.708317 11.248225 2.453834 48 H 10.525191 10.105708 6.344597 8.925485 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796764094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 2604. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 3444 3229. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1515. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2893 1267. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000462 -0.000002387 -0.000001631 2 9 0.000000333 -0.000001738 -0.000000358 3 9 -0.000000176 0.000001089 0.000000243 4 8 -0.000000229 0.000001122 0.000000459 5 7 0.000000144 -0.000000815 0.000002279 6 7 0.000000166 -0.000000199 -0.000001107 7 7 -0.000000156 0.000000333 0.000002895 8 7 0.000000042 -0.000000744 0.000004067 9 7 -0.000000281 0.000001797 -0.000000480 10 6 0.000000023 0.000000065 0.000000156 11 6 0.000000073 -0.000000270 -0.000001220 12 6 0.000000145 -0.000001002 0.000001075 13 6 -0.000000044 0.000000344 0.000000145 14 6 -0.000000068 0.000000813 -0.000002126 15 6 0.000000166 -0.000000826 -0.000001270 16 6 0.000000082 -0.000000607 -0.000000017 17 6 -0.000000306 0.000001516 0.000000396 18 6 0.000000192 -0.000000901 -0.000001296 19 6 0.000000073 -0.000000349 -0.000000057 20 6 -0.000000347 0.000001780 0.000000465 21 6 0.000000095 -0.000001321 0.000003100 22 6 0.000000482 -0.000002129 -0.000001589 23 6 -0.000000192 0.000000845 0.000000163 24 6 0.000000079 -0.000000363 -0.000001115 25 6 -0.000000226 0.000000214 0.000004089 26 6 0.000000167 -0.000001043 -0.000001354 27 6 -0.000000150 0.000000860 -0.000000644 28 6 0.000000143 -0.000000510 -0.000001093 29 6 -0.000000330 0.000001439 -0.000000578 30 6 -0.000000135 0.000000751 -0.000000758 31 6 -0.000000156 0.000001345 -0.000000635 32 1 0.000000223 -0.000001021 -0.000001527 33 1 0.000000151 -0.000001103 0.000001094 34 1 0.000000310 -0.000001877 0.000000776 35 1 -0.000000218 0.000001553 -0.000001852 36 1 -0.000000152 0.000001189 -0.000002110 37 1 0.000000005 0.000000530 -0.000003080 38 1 -0.000000256 0.000001186 0.000001402 39 1 -0.000000417 0.000002233 0.000000611 40 1 0.000000199 -0.000001086 -0.000000261 41 1 -0.000000511 0.000002711 0.000000663 42 1 0.000000302 -0.000002269 0.000002836 43 1 0.000000574 -0.000002896 -0.000001692 44 1 -0.000000319 0.000000923 0.000004721 45 1 0.000000420 -0.000001986 -0.000001650 46 1 -0.000000215 0.000001401 -0.000000529 47 1 0.000000242 -0.000001004 -0.000001356 48 1 -0.000000412 0.000002406 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004721 RMS 0.000001282 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 0.000000021 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= 5.91D-12 DEPred=-3.17D-11 R=-1.86D-01 Trust test=-1.86D-01 RLast= 1.02D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00240 0.00283 0.00352 0.00518 Eigenvalues --- 0.00569 0.00972 0.01317 0.01464 0.01492 Eigenvalues --- 0.01797 0.01891 0.01957 0.02051 0.02063 Eigenvalues --- 0.02125 0.02134 0.02154 0.02163 0.02175 Eigenvalues --- 0.02177 0.02191 0.02202 0.02214 0.02231 Eigenvalues --- 0.02241 0.02260 0.02268 0.02285 0.02465 Eigenvalues --- 0.02506 0.02655 0.02755 0.02912 0.03881 Eigenvalues --- 0.04784 0.04937 0.05447 0.05596 0.05687 Eigenvalues --- 0.05718 0.05829 0.06197 0.06634 0.06968 Eigenvalues --- 0.07398 0.08084 0.08474 0.09308 0.12274 Eigenvalues --- 0.14186 0.14716 0.15676 0.15964 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16012 Eigenvalues --- 0.16054 0.16076 0.16153 0.16811 0.17361 Eigenvalues --- 0.17769 0.18878 0.19851 0.21957 0.22197 Eigenvalues --- 0.22649 0.22794 0.23351 0.23767 0.24095 Eigenvalues --- 0.24307 0.24637 0.24811 0.24894 0.25015 Eigenvalues --- 0.25055 0.25773 0.25869 0.26202 0.26773 Eigenvalues --- 0.27673 0.28324 0.29221 0.29636 0.30756 Eigenvalues --- 0.32429 0.32836 0.34212 0.34439 0.34489 Eigenvalues --- 0.34499 0.34547 0.34821 0.34914 0.35254 Eigenvalues --- 0.35395 0.35418 0.35477 0.35501 0.35539 Eigenvalues --- 0.35559 0.35635 0.35727 0.36005 0.36039 Eigenvalues --- 0.36522 0.41236 0.41825 0.42315 0.42409 Eigenvalues --- 0.42908 0.44312 0.44999 0.45684 0.46274 Eigenvalues --- 0.46637 0.46680 0.47357 0.47455 0.47585 Eigenvalues --- 0.47843 0.48800 0.49208 0.50025 0.52129 Eigenvalues --- 0.53204 0.53974 0.55831 0.56817 0.61023 Eigenvalues --- 0.63441 0.66886 1.26145 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 59 58 57 56 55 54 53 52 51 50 RFO step: Lambda=-6.71616172D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76998 0.23002 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001264 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 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0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 -0.00000 -0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 0.00000 -0.00000 0.00000 0.00000 -0.98591 D11 1.09985 -0.00000 -0.00000 0.00000 0.00000 1.09985 D12 -3.12375 0.00000 -0.00000 0.00000 0.00000 -3.12375 D13 2.11949 0.00000 -0.00000 0.00000 0.00000 2.11949 D14 -2.07793 -0.00000 -0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 -0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 0.00000 -0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 -0.00000 -0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 0.00000 -0.00000 -0.00000 0.03548 D20 -0.00695 0.00000 0.00000 -0.00000 -0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 0.00000 -0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00544 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0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D89 -3.05098 0.00000 0.00001 -0.00000 0.00001 -3.05097 D90 0.09121 0.00000 0.00001 0.00000 0.00001 0.09123 D91 0.09486 0.00000 0.00001 0.00000 0.00001 0.09488 D92 -3.04613 0.00000 0.00001 0.00000 0.00001 -3.04612 D93 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D102 0.01185 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 -0.00000 0.00000 -3.13034 D105 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 -0.00000 0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000076 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.372852D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720584 2.572125 2 9 0 -3.568668 -1.110792 1.745516 3 9 0 -7.012477 -1.111382 -1.421984 4 8 0 -0.870879 0.268627 -1.268137 5 7 0 -2.116379 2.042199 0.709455 6 7 0 1.546303 -1.023603 0.239131 7 7 0 -1.807979 2.736012 -0.408247 8 7 0 -3.470227 3.763712 0.716454 9 7 0 8.641677 0.969525 -1.663923 10 6 0 -1.557701 -0.217214 -0.142854 11 6 0 -0.888938 -1.569576 0.262739 12 6 0 -1.426309 0.804079 1.011946 13 6 0 -3.036611 -0.461809 -0.473751 14 6 0 -0.805618 -2.526563 -0.929586 15 6 0 0.475066 -1.390090 0.874461 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263993 -1.770259 18 6 0 2.648260 -0.974212 1.063730 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850771 -0.476836 -2.109092 21 6 0 -3.108924 2.666772 1.363140 22 6 0 2.400800 -1.320535 2.369779 23 6 0 -5.723943 -0.900682 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650078 3.756350 -0.359981 26 6 0 5.123703 -0.597708 1.256085 27 6 0 4.007700 -0.131758 -0.833825 28 6 0 6.332106 -0.203666 0.705804 29 6 0 5.211379 0.263993 -1.395394 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628232 0.638170 -1.199049 32 1 0 -1.532964 -2.012616 1.028647 33 1 0 -0.366514 1.026407 1.160734 34 1 0 -1.844484 0.412604 1.939193 35 1 0 -0.148430 -2.116432 -1.697670 36 1 0 -1.795878 -2.689938 -1.362429 37 1 0 -0.407195 -3.492163 -0.607326 38 1 0 -1.058945 1.225546 -1.330610 39 1 0 -2.811906 0.059103 -2.526914 40 1 0 -5.991245 -1.450698 0.954949 41 1 0 -5.211342 -0.319946 -3.119400 42 1 0 -3.524134 2.297210 2.290470 43 1 0 3.083842 -1.358024 3.206305 44 1 0 -2.663331 4.517488 -1.128056 45 1 0 5.106110 -0.939004 2.285872 46 1 0 3.095985 -0.108485 -1.420077 47 1 0 7.239290 -0.232860 1.299866 48 1 0 5.250638 0.599916 -2.426222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128016 4.799541 7 N 5.939304 4.747276 6.551100 2.775889 1.351201 8 N 7.163231 4.982916 6.394294 4.786526 2.190105 9 N 9.353917 12.846965 15.793709 9.546550 11.068845 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385162 2.816374 5.027737 15 C 1.750889 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478722 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824601 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195173 6.600190 25 C 7.080883 5.382007 6.622174 4.019268 2.089699 26 C 4.705557 8.721244 12.438761 6.561801 7.725717 27 C 4.975189 8.063055 11.079255 4.914211 6.679232 28 C 6.080283 9.996459 13.543608 7.483481 8.741900 29 C 6.293189 9.425740 12.301017 6.083591 7.828693 30 C 6.768107 10.318739 13.486561 7.282758 8.792823 31 C 8.193123 11.708966 14.746558 8.507421 10.028515 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942714 2.528821 5.192427 36 H 4.784362 3.910986 5.450531 3.101229 5.175766 37 H 3.818529 4.604530 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755335 5.460646 42 H 5.871160 3.451585 6.129384 4.880430 2.132232 43 H 2.447697 6.815490 11.109345 6.189219 6.696124 44 H 8.014984 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693289 12.674307 7.057885 7.971011 46 H 4.904183 7.446019 10.158091 3.987645 6.027362 47 H 6.780323 10.852710 14.535925 8.521793 9.646399 48 H 7.116509 9.905053 12.422601 6.238900 8.135453 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611735 10.672043 12.655903 0.000000 10 C 3.229708 2.975671 4.499327 10.380236 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574086 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426352 4.411308 11.825719 1.535088 14 C 3.025941 5.382492 7.026888 10.100162 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521372 4.314000 4.689488 12.924711 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982520 7.746251 6.865803 4.440608 19 C 6.852290 5.237900 5.242120 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577050 3.844191 21 C 6.045941 2.198878 1.323639 12.252362 3.604398 22 C 2.314734 6.472002 7.940529 7.775840 4.816676 23 C 7.397071 5.391269 5.495947 14.497084 4.333354 24 C 2.453501 6.693210 8.587757 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703435 4.126699 26 C 3.743443 7.869682 9.652399 4.833095 6.836882 27 C 2.829328 6.498257 8.573065 4.834835 5.608782 28 C 4.877908 8.726041 10.574778 3.510856 7.935329 29 C 4.214541 7.507111 9.595739 3.512382 6.900787 30 C 5.071859 8.568657 10.553626 2.592162 7.968597 31 C 6.466816 9.698885 11.688197 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440839 2.159829 34 H 4.055902 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.287999 7.172059 9.316128 2.830288 36 H 4.063477 5.509224 6.983896 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144217 3.502097 38 H 3.782866 1.921800 4.055495 9.709722 1.934187 39 H 5.274206 3.558436 4.967590 11.522074 2.707974 40 H 7.583498 6.073431 5.796765 15.061155 4.731064 41 H 7.578960 5.317153 5.866985 13.988827 4.713754 42 H 6.398838 3.228127 2.151990 12.861063 4.013758 43 H 3.358569 7.331850 8.682589 7.747654 5.836285 44 H 7.091820 2.103190 2.149762 11.860792 4.960892 45 H 4.107132 8.280618 9.906168 5.634146 7.129240 46 H 2.447841 5.758804 7.916680 5.654756 4.826999 47 H 5.844701 9.673930 11.445816 3.492344 8.914523 48 H 4.843760 7.645861 9.794871 3.495262 7.227375 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702780 8.342752 6.607154 4.731102 27 C 5.219850 5.814732 7.061225 5.377015 4.120818 28 C 7.362437 7.829576 9.446207 7.682282 5.978374 29 C 6.582191 7.081375 8.330999 6.648942 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919257 9.322056 10.745924 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358560 6.879951 8.610873 6.914336 4.862317 46 H 4.565771 5.215233 6.215232 4.616296 3.711689 47 H 8.302441 8.732167 10.430353 8.657486 6.875672 48 H 7.044969 7.512942 8.580087 6.978039 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818473 4.531540 4.997269 22 C 6.660008 7.299806 1.373659 8.012123 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269669 9.172501 25 C 4.903515 4.348006 7.244140 5.577248 5.081565 26 C 9.130876 9.162280 2.511288 10.496554 10.527542 27 C 8.118185 7.584788 2.481637 9.420192 8.956444 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439073 8.753260 3.761651 10.724056 10.114596 30 C 10.470785 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471715 5.749788 34 H 2.893080 4.125304 4.782723 4.170701 5.120300 35 H 4.560350 3.845792 4.092857 5.579795 4.996955 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631411 4.297478 5.500435 5.576098 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698921 4.800971 7.092640 4.389424 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790820 4.899518 7.948314 6.361016 5.539910 45 H 9.254436 9.554127 2.745158 10.622529 10.893520 46 H 7.355415 6.624972 2.668190 8.612494 7.985071 47 H 11.257835 11.186765 4.656491 12.624894 12.563840 48 H 9.778553 8.835374 4.629256 11.008882 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805589 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631431 7.930226 0.000000 26 C 8.856886 3.029355 11.108789 1.403345 9.055449 27 C 7.956429 3.776029 9.766144 1.402929 7.724501 28 C 9.889618 4.412638 12.213304 2.425529 9.874069 29 C 9.089020 4.958489 11.000637 2.426025 8.664360 30 C 9.999936 5.220287 12.170216 2.803607 9.700666 31 C 11.223482 6.625640 13.440797 4.232594 10.773613 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201964 3.824650 6.133011 4.641712 3.870378 34 H 2.648003 4.605606 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735768 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357814 7.591617 38 H 3.679109 5.669677 5.131058 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288522 40 H 5.042614 8.511469 2.162420 9.983784 6.325013 41 H 5.782198 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166385 8.195484 3.149278 43 H 7.612265 1.080614 9.823250 2.949016 8.470717 44 H 3.135245 8.483088 6.222861 8.493041 1.081409 45 H 9.018860 2.733370 11.352799 2.164892 9.444858 46 H 7.345015 4.039228 8.860544 2.146571 7.005569 47 H 10.746971 5.073336 13.203911 3.408825 10.792056 48 H 9.408158 5.900113 11.153543 3.409494 8.755212 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076872 7.519647 8.393289 33 H 5.726196 4.945034 6.825800 6.182876 7.027893 34 H 7.074107 6.498770 8.292023 7.805559 8.620819 35 H 6.231097 4.685998 7.171660 5.872422 7.023136 36 H 7.688604 6.364372 8.747757 7.604502 8.716478 37 H 6.514675 5.552920 7.612930 6.804273 7.744577 38 H 6.945529 5.268772 7.798542 6.343953 7.541461 39 H 8.815689 7.029225 9.702189 8.105271 9.391209 40 H 11.151697 10.242959 12.388791 11.574241 12.588354 41 H 11.226539 9.500000 12.161287 10.580468 11.872501 42 H 9.177995 8.508209 10.291307 9.696842 10.532873 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617029 8.136628 10.323285 8.954035 10.023352 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530877 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309260 4.529279 4.583337 3.537613 40 H 13.946083 4.494157 6.149471 4.651479 6.451208 41 H 13.017696 5.796713 6.603376 6.120598 5.557136 42 H 11.802729 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666350 5.387865 5.922139 44 H 10.998655 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841825 5.922701 7.089273 6.698144 46 H 4.598653 5.572176 4.465139 5.997038 3.825590 47 H 2.674798 8.955084 7.710601 9.129091 8.192159 48 H 2.675887 8.048522 6.678364 8.332628 6.087632 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059179 4.950865 0.000000 41 H 4.513225 6.281187 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359438 4.681567 43 H 6.816083 5.593359 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143750 45 H 8.000832 6.729468 7.468073 9.319555 11.188587 46 H 5.531505 4.937825 4.364755 6.013015 9.487889 47 H 9.734439 8.528139 8.826497 10.758997 13.290942 48 H 7.849088 7.215578 6.434486 8.081289 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291842 0.000000 45 H 11.664048 9.217061 2.261050 10.089223 0.000000 46 H 8.481987 7.961250 4.792172 7.392877 4.297025 47 H 13.211954 11.101074 4.708317 11.248222 2.453834 48 H 10.525192 10.105672 6.344596 8.925442 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798998753 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 76. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 3366 2828. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1283. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000505 -0.000002363 -0.000001596 2 9 0.000000336 -0.000001762 -0.000000292 3 9 -0.000000193 0.000001085 0.000000222 4 8 -0.000000203 0.000001119 0.000000495 5 7 -0.000000021 -0.000000700 0.000002392 6 7 0.000000020 -0.000000174 -0.000001138 7 7 -0.000000135 0.000000298 0.000002911 8 7 -0.000000005 -0.000000882 0.000004230 9 7 -0.000000334 0.000001773 -0.000000458 10 6 -0.000000037 0.000000076 0.000000122 11 6 0.000000110 -0.000000320 -0.000001245 12 6 0.000000160 -0.000001025 0.000001058 13 6 -0.000000054 0.000000317 0.000000202 14 6 -0.000000090 0.000000830 -0.000002121 15 6 0.000000213 -0.000000801 -0.000001312 16 6 0.000000089 -0.000000542 -0.000000176 17 6 -0.000000294 0.000001512 0.000000427 18 6 0.000000225 -0.000000940 -0.000001243 19 6 0.000000045 -0.000000356 -0.000000093 20 6 -0.000000331 0.000001790 0.000000453 21 6 0.000000152 -0.000001361 0.000003046 22 6 0.000000395 -0.000002156 -0.000001531 23 6 -0.000000152 0.000000831 0.000000265 24 6 0.000000114 -0.000000360 -0.000001099 25 6 -0.000000150 0.000000281 0.000003948 26 6 0.000000261 -0.000001009 -0.000001327 27 6 -0.000000112 0.000000885 -0.000000746 28 6 0.000000117 -0.000000452 -0.000001242 29 6 -0.000000173 0.000001429 -0.000000517 30 6 -0.000000104 0.000000756 -0.000000775 31 6 -0.000000271 0.000001314 -0.000000581 32 1 0.000000241 -0.000001023 -0.000001516 33 1 0.000000185 -0.000001111 0.000001095 34 1 0.000000313 -0.000001867 0.000000771 35 1 -0.000000220 0.000001545 -0.000001854 36 1 -0.000000143 0.000001185 -0.000002110 37 1 0.000000008 0.000000529 -0.000003087 38 1 -0.000000275 0.000001181 0.000001404 39 1 -0.000000428 0.000002241 0.000000601 40 1 0.000000217 -0.000001085 -0.000000257 41 1 -0.000000511 0.000002713 0.000000656 42 1 0.000000337 -0.000002234 0.000002759 43 1 0.000000580 -0.000002901 -0.000001694 44 1 -0.000000332 0.000000957 0.000004712 45 1 0.000000411 -0.000001980 -0.000001634 46 1 -0.000000248 0.000001386 -0.000000545 47 1 0.000000213 -0.000001002 -0.000001343 48 1 -0.000000430 0.000002378 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004712 RMS 0.000001281 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 0.000000018 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= -4.32D-11 DEPred=-3.37D-12 R= 1.28D+01 Trust test= 1.28D+01 RLast= 3.03D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00206 0.00273 0.00344 0.00522 Eigenvalues --- 0.00591 0.00975 0.01312 0.01465 0.01495 Eigenvalues --- 0.01798 0.01921 0.01961 0.02054 0.02063 Eigenvalues --- 0.02125 0.02133 0.02161 0.02163 0.02176 Eigenvalues --- 0.02177 0.02192 0.02202 0.02215 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02464 Eigenvalues --- 0.02506 0.02655 0.02764 0.02907 0.03900 Eigenvalues --- 0.04843 0.04948 0.05448 0.05599 0.05688 Eigenvalues --- 0.05749 0.05838 0.06231 0.06627 0.06974 Eigenvalues --- 0.07405 0.08177 0.08483 0.09315 0.12417 Eigenvalues --- 0.14618 0.14751 0.15686 0.15963 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16057 0.16085 0.16167 0.16848 0.17370 Eigenvalues --- 0.17786 0.18887 0.19861 0.21957 0.22229 Eigenvalues --- 0.22716 0.22873 0.23363 0.23874 0.24084 Eigenvalues --- 0.24334 0.24632 0.24795 0.24888 0.25019 Eigenvalues --- 0.25058 0.25782 0.25864 0.26269 0.26822 Eigenvalues --- 0.27726 0.28334 0.29270 0.29673 0.30871 Eigenvalues --- 0.32462 0.32795 0.34090 0.34437 0.34487 Eigenvalues --- 0.34506 0.34550 0.34819 0.34959 0.35317 Eigenvalues --- 0.35395 0.35423 0.35476 0.35504 0.35541 Eigenvalues --- 0.35560 0.35636 0.35743 0.35994 0.36045 Eigenvalues --- 0.36485 0.41329 0.41867 0.42385 0.42467 Eigenvalues --- 0.42916 0.44441 0.44990 0.45659 0.46281 Eigenvalues --- 0.46670 0.46811 0.47361 0.47476 0.47614 Eigenvalues --- 0.47925 0.48802 0.49251 0.50034 0.52171 Eigenvalues --- 0.53205 0.54055 0.55895 0.56870 0.61199 Eigenvalues --- 0.63481 0.66656 1.26400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 60 59 58 57 56 55 54 53 52 51 RFO step: Lambda=-4.09350954D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.20271273D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003627 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 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0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000036 0.000004 NO Predicted change in Energy=-4.889881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720569 2.572123 2 9 0 -3.568670 -1.110807 1.745508 3 9 0 -7.012471 -1.111384 -1.422001 4 8 0 -0.870878 0.268647 -1.268127 5 7 0 -2.116392 2.042197 0.709476 6 7 0 1.546307 -1.023599 0.239127 7 7 0 -1.807994 2.736022 -0.408219 8 7 0 -3.470253 3.763700 0.716484 9 7 0 8.641691 0.969481 -1.663939 10 6 0 -1.557702 -0.217206 -0.142850 11 6 0 -0.888934 -1.569568 0.262734 12 6 0 -1.426317 0.804078 1.011958 13 6 0 -3.036610 -0.461804 -0.473753 14 6 0 -0.805612 -2.526547 -0.929598 15 6 0 0.475069 -1.390082 0.874457 16 6 0 -3.968622 -0.892787 0.471561 17 6 0 -3.517894 -0.263979 -1.770261 18 6 0 2.648263 -0.974204 1.063728 19 6 0 -5.305123 -1.117985 0.185317 20 6 0 -4.850766 -0.476824 -2.109098 21 6 0 -3.108944 2.666758 1.363163 22 6 0 2.400799 -1.320521 2.369778 23 6 0 -5.723939 -0.900682 -1.119212 24 6 0 3.942815 -0.566295 0.498529 25 6 0 -2.650100 3.756353 -0.359948 26 6 0 5.123697 -0.597652 1.256100 27 6 0 4.007717 -0.131822 -0.833849 28 6 0 6.332102 -0.203621 0.705816 29 6 0 5.211399 0.263916 -1.395420 30 6 0 6.383523 0.231303 -0.627080 31 6 0 7.628244 0.638136 -1.199061 32 1 0 -1.532959 -2.012617 1.028638 33 1 0 -0.366523 1.026410 1.160750 34 1 0 -1.844491 0.412594 1.939202 35 1 0 -0.148426 -2.116408 -1.697681 36 1 0 -1.795871 -2.689924 -1.362442 37 1 0 -0.407184 -3.492147 -0.607346 38 1 0 -1.058949 1.225565 -1.330594 39 1 0 -2.811902 0.059126 -2.526911 40 1 0 -5.991244 -1.450715 0.954931 41 1 0 -5.211335 -0.319927 -3.119406 42 1 0 -3.524155 2.297185 2.290488 43 1 0 3.083840 -1.358012 3.206305 44 1 0 -2.663356 4.517498 -1.128016 45 1 0 5.106095 -0.938892 2.285905 46 1 0 3.096010 -0.108591 -1.420115 47 1 0 7.239278 -0.232771 1.299893 48 1 0 5.250667 0.599788 -2.426266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617821 4.273519 6.296612 0.000000 5 N 5.082406 3.622693 6.201601 2.933888 0.000000 6 N 2.562503 5.332896 8.718930 3.128019 4.799553 7 N 5.939290 4.747274 6.551097 2.775890 1.351201 8 N 7.163216 4.982910 6.394285 4.786526 2.190105 9 N 9.353918 12.846978 15.793711 9.546560 11.068883 10 C 3.866008 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678895 2.965562 6.387353 2.407070 1.449359 13 C 5.018246 2.372638 4.138672 2.419706 2.918365 14 C 3.914640 4.098171 6.385159 2.816376 5.027737 15 C 1.750890 4.145907 7.836749 3.025495 4.303886 16 C 5.228882 1.352935 3.591432 3.737841 3.478720 17 C 6.258848 3.616673 3.612679 2.746365 3.664935 18 C 2.538598 6.255697 9.976345 4.400748 5.650320 19 C 6.534259 2.334420 2.344899 4.868036 4.519900 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965221 3.824595 6.104836 4.205182 1.342587 22 C 1.712817 6.005685 10.150418 5.144286 5.871073 23 C 7.495345 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633732 11.135702 5.195175 6.600207 25 C 7.080869 5.382004 6.622168 4.019268 2.089699 26 C 4.705557 8.721244 12.438759 6.561793 7.725704 27 C 4.975190 8.063072 11.079261 4.914231 6.679291 28 C 6.080284 9.996461 13.543607 7.483476 8.741898 29 C 6.293190 9.425757 12.301022 6.083611 7.828754 30 C 6.768108 10.318749 13.486563 7.282766 8.792854 31 C 8.193125 11.708978 14.746561 8.507430 10.028551 32 H 2.769298 2.339077 6.069835 3.304185 4.108987 33 H 3.283191 3.894019 7.443749 2.593843 2.073045 34 H 3.416195 2.308910 6.350450 3.354936 2.059554 35 H 4.380747 4.956294 6.942707 2.528822 5.192427 36 H 4.784367 3.910981 5.450527 3.101233 5.175766 37 H 3.818540 4.604530 7.068346 3.846455 5.940066 38 H 5.212951 4.606488 6.396414 0.977224 2.438639 39 H 6.468244 4.493885 4.498411 2.322932 3.858822 40 H 6.935517 2.570878 2.609188 5.840919 5.222563 41 H 8.358547 5.195308 2.598399 4.755336 5.460645 42 H 5.871145 3.451579 6.129378 4.880428 2.132232 43 H 2.447696 6.815492 11.109345 6.189213 6.696118 44 H 8.014971 6.383929 7.119378 4.613605 3.130920 45 H 4.437185 8.693281 12.674304 7.057868 7.970969 46 H 4.904184 7.446044 10.158100 3.987683 6.027453 47 H 6.780323 10.852708 14.535922 8.521783 9.646380 48 H 7.116510 9.905076 12.422609 6.238931 8.135538 6 7 8 9 10 6 N 0.000000 7 N 5.079876 0.000000 8 N 6.950682 2.254814 0.000000 9 N 7.611734 10.672085 12.655957 0.000000 10 C 3.229713 2.975672 4.499325 10.380248 0.000000 11 C 2.495805 4.453421 5.942462 10.049460 1.562252 12 C 3.574096 2.427960 3.608926 10.418856 1.547212 13 C 4.671931 3.426351 4.411303 11.825727 1.535087 14 C 3.025937 5.382494 7.026885 10.100148 2.552973 15 C 1.298270 4.886959 6.492457 8.871567 2.557871 16 C 5.521375 4.313998 4.689481 12.924720 2.578070 17 C 5.500981 3.711997 4.733748 12.222448 2.548138 18 C 1.377212 5.982527 7.746261 6.865803 4.440610 19 C 6.852292 5.237897 5.242112 14.222900 3.868109 20 C 6.836349 4.740657 5.279373 13.577052 3.844191 21 C 6.045954 2.198878 1.323639 12.252408 3.604397 22 C 2.314734 6.471997 7.940525 7.775841 4.816672 23 C 7.397072 5.391266 5.495939 14.497088 4.333354 24 C 2.453501 6.693227 8.587779 5.395768 5.548776 25 C 6.388793 1.323839 1.353296 11.703486 4.126699 26 C 3.743445 7.869668 9.652386 4.833095 6.836877 27 C 2.829325 6.498322 8.573136 4.834835 5.608802 28 C 4.877909 8.726038 10.574777 3.510855 7.935328 29 C 4.214539 7.507179 9.595817 3.512382 6.900807 30 C 5.071859 8.568691 10.553668 2.592162 7.968607 31 C 6.466815 9.698924 11.688246 1.163175 9.285946 32 H 3.329169 4.968880 6.100523 10.939213 2.143944 33 H 2.951415 2.731716 4.162123 9.440870 2.159829 34 H 4.055912 3.303034 3.920210 11.101925 2.194046 35 H 2.795993 5.288001 7.172057 9.316115 2.830287 36 H 4.063474 5.509226 6.983892 11.064576 2.767393 37 H 3.259811 6.386862 7.986378 10.144193 3.502097 38 H 3.782873 1.921802 4.055496 9.709743 1.934187 39 H 5.274206 3.558435 4.967586 11.522077 2.707975 40 H 7.583501 6.073428 5.796756 15.061162 4.731064 41 H 7.578960 5.317151 5.866978 13.988827 4.713754 42 H 6.398850 3.228127 2.151990 12.861107 4.013756 43 H 3.358569 7.331844 8.682585 7.747658 5.836282 44 H 7.091834 2.103191 2.149762 11.860848 4.960892 45 H 4.107136 8.280575 9.906119 5.634145 7.129227 46 H 2.447836 5.758907 7.916787 5.654756 4.827032 47 H 5.844703 9.673908 11.445794 3.492344 8.914516 48 H 4.843757 7.645959 9.794981 3.495262 7.227403 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073811 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825841 4.489545 17 C 3.570583 3.640904 1.397033 3.630758 4.919999 18 C 3.675298 4.446028 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844863 5.827484 20 C 4.745080 4.807136 2.442487 4.685708 6.172532 21 C 4.907733 2.534592 3.628690 6.126378 5.435249 22 C 3.914589 4.583057 6.195844 4.756202 2.439111 23 C 5.072914 5.090938 2.798387 5.183564 6.530079 24 C 4.940441 5.564989 7.047597 5.331950 3.584022 25 C 5.644013 3.477888 4.237356 6.572784 6.146238 26 C 6.171153 6.702770 8.342749 6.607164 4.731104 27 C 5.219847 5.814777 7.061239 5.376989 4.120817 28 C 7.362439 7.829575 9.446206 7.682287 5.978376 29 C 6.582188 7.081420 8.331013 6.648916 5.506439 30 C 7.544770 8.000507 9.446841 7.705902 6.308196 31 C 8.919256 9.322082 10.745931 9.012089 7.718877 32 H 1.094381 2.818762 2.631191 2.151244 2.107960 33 H 2.796150 1.093038 3.466373 4.145583 2.574816 34 H 2.766334 1.089913 2.829853 4.236489 3.124689 35 H 2.165782 4.183824 3.546452 1.090898 2.744483 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703013 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781974 3.749276 39 H 3.759331 3.872776 2.130099 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621356 6.467097 41 H 5.628821 5.714711 3.427687 5.392108 7.030744 42 H 5.099800 2.874880 3.935829 6.405297 5.620932 43 H 4.948970 5.461804 7.197633 5.796465 3.499176 44 H 6.491158 4.460857 5.035953 7.287603 6.982773 45 H 6.358566 6.879919 8.610864 6.914361 4.862321 46 H 4.565766 5.215303 6.215255 4.616251 3.711686 47 H 8.302443 8.732153 10.430347 8.657499 6.875674 48 H 7.044965 7.513004 8.580107 6.978001 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643829 6.823299 0.000000 19 C 1.385239 2.783487 8.003039 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768867 4.309849 6.818482 4.531534 4.997264 22 C 6.660008 7.299804 1.373659 8.012124 8.564891 23 C 2.368916 2.386607 8.652422 1.387236 1.386348 24 C 7.918217 7.803908 1.470274 9.269673 9.172502 25 C 4.903510 4.348002 7.244148 5.577243 5.081559 26 C 9.130875 9.162276 2.511289 10.496553 10.527538 27 C 8.118199 7.584798 2.481637 9.420203 8.956451 28 C 10.326410 10.156625 3.780552 11.684691 11.534943 29 C 9.439087 8.753269 3.761651 10.724067 10.114602 30 C 10.470793 9.979490 4.273669 11.794280 11.353725 31 C 11.816175 11.197163 5.702637 13.125260 12.561727 32 H 2.738030 3.851173 4.308382 3.967465 4.817872 33 H 4.139253 4.493002 3.619504 5.471716 5.749787 34 H 2.893082 4.125305 4.782730 4.170703 5.120301 35 H 4.560346 3.845787 4.092857 5.579790 4.996949 36 H 3.363646 3.002813 5.346057 4.145045 3.845476 37 H 4.539224 4.631410 4.297474 5.500434 5.576097 38 H 4.025093 2.908343 4.931043 5.081359 4.228719 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653322 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698914 4.800967 7.092649 4.389417 5.367624 43 H 7.578422 8.339425 2.219836 8.919567 9.591036 44 H 5.790816 4.899514 7.948323 6.361010 5.539904 45 H 9.254429 9.554119 2.745160 10.622524 10.893514 46 H 7.355436 6.624989 2.668190 8.612511 7.985083 47 H 11.257832 11.186758 4.656492 12.624892 12.563834 48 H 9.778572 8.835389 4.629256 11.008897 10.163593 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072180 8.852158 0.000000 24 C 7.805609 2.539339 9.806888 0.000000 25 C 2.089705 7.664049 5.631425 7.930246 0.000000 26 C 8.856874 3.029355 11.108787 1.403345 9.055435 27 C 7.956493 3.776032 9.766152 1.402929 7.724573 28 C 9.889617 4.412639 12.213303 2.425529 9.874067 29 C 9.089088 4.958491 11.000645 2.426026 8.664438 30 C 9.999972 5.220288 12.170219 2.803608 9.700706 31 C 11.223524 6.625642 13.440801 4.232594 10.773660 32 H 4.948957 4.213325 4.838799 5.688319 6.037979 33 H 3.201966 3.824645 6.133011 4.641728 3.870379 34 H 2.648002 4.605602 5.111625 6.043730 4.137127 35 H 6.404070 4.865821 5.735762 4.895350 6.522057 36 H 6.152001 5.780724 4.323224 6.395744 6.579452 37 H 7.008175 4.632925 5.936800 5.357804 7.591617 38 H 3.679109 5.669671 5.131056 5.619084 3.143056 39 H 4.692617 7.283766 3.373841 7.427695 4.288520 40 H 5.042608 8.511470 2.162420 9.983788 6.325007 41 H 5.782193 9.438057 2.144950 9.846249 5.548927 42 H 1.081164 6.942562 5.166378 8.195503 3.149278 43 H 7.612261 1.080614 9.823249 2.949017 8.470712 44 H 3.135245 8.483083 6.222855 8.493062 1.081409 45 H 9.018815 2.733368 11.352794 2.164893 9.444810 46 H 7.345111 4.039230 8.860556 2.146571 7.005679 47 H 10.746952 5.073335 13.203907 3.408825 10.792033 48 H 9.408253 5.900116 11.153554 3.409494 8.755324 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140468 8.076873 7.519643 8.393288 33 H 5.726184 4.945089 6.825798 6.182929 7.027920 34 H 7.074098 6.498810 8.292022 7.805600 8.620840 35 H 6.231110 4.685970 7.171667 5.872395 7.023126 36 H 7.688614 6.364349 8.747763 7.604479 8.716469 37 H 6.514689 5.552877 7.612935 6.804230 7.744558 38 H 6.945518 5.268811 7.798537 6.343992 7.541478 39 H 8.815683 7.029234 9.702184 8.105280 9.391212 40 H 11.151696 10.242970 12.388792 11.574252 12.588360 41 H 11.226534 9.500005 12.161283 10.580472 11.872501 42 H 9.177984 8.508270 10.291308 9.696906 10.532908 43 H 2.922750 4.322029 4.258670 5.322878 5.301762 44 H 9.617014 8.136703 10.323283 8.954118 10.023394 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344804 3.257869 0.000000 34 H 9.981596 2.609181 1.779648 0.000000 35 H 8.265152 3.059497 4.253881 4.743354 0.000000 36 H 9.995830 2.499026 4.713881 4.530876 1.776339 37 H 9.054141 2.476454 4.852337 4.878295 1.774386 38 H 8.708025 4.034412 2.593436 3.459705 3.483187 39 H 10.540165 4.309262 4.529278 4.583338 3.537609 40 H 13.946090 4.494159 6.149471 4.651481 6.451203 41 H 13.017695 5.796716 6.603375 6.120600 5.557130 42 H 11.802770 4.912384 3.586337 2.548795 6.839652 43 H 6.636525 5.146414 4.666344 5.387861 5.922144 44 H 10.998705 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841831 5.922663 7.089243 6.698171 46 H 4.598652 5.572169 4.465224 5.997099 3.825538 47 H 2.674798 8.955087 7.710584 9.129078 8.192174 48 H 2.675887 8.048516 6.678436 8.332683 6.087591 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984360 4.817125 0.000000 39 H 3.153662 4.698824 2.421693 0.000000 40 H 4.950455 6.147347 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778148 2.500402 4.299670 42 H 6.418888 7.185354 4.509750 5.359435 4.681560 43 H 6.816085 5.593363 6.664910 8.344928 9.350637 44 H 7.263224 8.337615 3.667694 4.675046 7.143744 45 H 8.000856 6.729507 7.468046 9.319545 11.188583 46 H 5.531466 4.937754 4.364823 6.013033 9.487904 47 H 9.734452 8.528157 8.826482 10.758990 13.290940 48 H 7.849053 7.215516 6.434544 8.081304 11.917114 41 42 43 44 45 41 H 0.000000 42 H 6.242019 0.000000 43 H 10.483423 7.606890 0.000000 44 H 5.818807 4.166165 9.291836 0.000000 45 H 11.664042 9.217018 2.261043 10.089174 0.000000 46 H 8.481995 7.961339 4.792177 7.392992 4.297025 47 H 13.211948 11.101056 4.708316 11.248198 2.453833 48 H 10.525199 10.105761 6.344602 8.925562 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740330 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5795535920 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1900. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1900. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 3564 3043. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000395 -0.000002411 -0.000001701 2 9 0.000000327 -0.000001724 -0.000000421 3 9 -0.000000158 0.000001090 0.000000262 4 8 -0.000000237 0.000001126 0.000000401 5 7 0.000000326 -0.000000868 0.000002066 6 7 0.000000236 -0.000000220 -0.000001083 7 7 -0.000000220 0.000000371 0.000002896 8 7 -0.000000005 -0.000000526 0.000003936 9 7 -0.000000125 0.000001863 -0.000000550 10 6 0.000000106 0.000000096 0.000000186 11 6 0.000000102 -0.000000292 -0.000001170 12 6 0.000000122 -0.000000944 0.000001096 13 6 -0.000000007 0.000000365 0.000000077 14 6 -0.000000047 0.000000783 -0.000002139 15 6 0.000000150 -0.000000802 -0.000001209 16 6 0.000000046 -0.000000678 0.000000189 17 6 -0.000000369 0.000001520 0.000000300 18 6 0.000000121 -0.000000878 -0.000001369 19 6 0.000000095 -0.000000347 -0.000000010 20 6 -0.000000368 0.000001765 0.000000501 21 6 0.000000060 -0.000001329 0.000003168 22 6 0.000000572 -0.000002105 -0.000001595 23 6 -0.000000195 0.000000884 0.000000007 24 6 0.000000068 -0.000000359 -0.000001130 25 6 -0.000000175 0.000000032 0.000004221 26 6 0.000000183 -0.000001058 -0.000001329 27 6 -0.000000140 0.000000869 -0.000000663 28 6 0.000000204 -0.000000483 -0.000001187 29 6 -0.000000236 0.000001455 -0.000000511 30 6 0.000000023 0.000000820 -0.000000867 31 6 -0.000000613 0.000001178 -0.000000421 32 1 0.000000194 -0.000001008 -0.000001535 33 1 0.000000129 -0.000001102 0.000001095 34 1 0.000000294 -0.000001892 0.000000796 35 1 -0.000000218 0.000001561 -0.000001854 36 1 -0.000000158 0.000001197 -0.000002110 37 1 -0.000000009 0.000000544 -0.000003071 38 1 -0.000000249 0.000001180 0.000001407 39 1 -0.000000407 0.000002224 0.000000636 40 1 0.000000182 -0.000001090 -0.000000252 41 1 -0.000000502 0.000002704 0.000000687 42 1 0.000000244 -0.000002300 0.000002937 43 1 0.000000586 -0.000002905 -0.000001684 44 1 -0.000000317 0.000000890 0.000004743 45 1 0.000000414 -0.000002001 -0.000001667 46 1 -0.000000195 0.000001419 -0.000000505 47 1 0.000000212 -0.000001024 -0.000001359 48 1 -0.000000439 0.000002411 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004743 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000281 RMS 0.000000058 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 61 DE= 5.18D-11 DEPred=-4.89D-12 R=-1.06D+01 Trust test=-1.06D+01 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00082 0.00264 0.00269 0.00352 0.00513 Eigenvalues --- 0.00576 0.00974 0.01308 0.01470 0.01493 Eigenvalues --- 0.01799 0.01911 0.01956 0.02053 0.02064 Eigenvalues --- 0.02125 0.02134 0.02157 0.02164 0.02176 Eigenvalues --- 0.02177 0.02192 0.02202 0.02215 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02285 0.02464 Eigenvalues --- 0.02506 0.02660 0.02752 0.02909 0.03884 Eigenvalues --- 0.04789 0.04945 0.05447 0.05598 0.05686 Eigenvalues --- 0.05725 0.05841 0.06231 0.06625 0.06969 Eigenvalues --- 0.07393 0.08146 0.08474 0.09310 0.12311 Eigenvalues --- 0.14309 0.14700 0.15655 0.15963 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16010 Eigenvalues --- 0.16053 0.16081 0.16158 0.16841 0.17364 Eigenvalues --- 0.17761 0.18879 0.19899 0.21948 0.22138 Eigenvalues --- 0.22669 0.22754 0.23356 0.23770 0.24091 Eigenvalues --- 0.24261 0.24645 0.24794 0.24892 0.25016 Eigenvalues --- 0.25056 0.25776 0.25864 0.26184 0.26779 Eigenvalues --- 0.27712 0.28313 0.29266 0.29649 0.30820 Eigenvalues --- 0.32412 0.32815 0.33933 0.34437 0.34482 Eigenvalues --- 0.34498 0.34546 0.34820 0.34945 0.35276 Eigenvalues --- 0.35394 0.35421 0.35475 0.35506 0.35536 Eigenvalues --- 0.35559 0.35633 0.35711 0.36010 0.36056 Eigenvalues --- 0.36396 0.41333 0.41892 0.42337 0.42424 Eigenvalues --- 0.42909 0.44209 0.45023 0.45657 0.46275 Eigenvalues --- 0.46668 0.46715 0.47335 0.47460 0.47600 Eigenvalues --- 0.47818 0.48764 0.49198 0.49970 0.52106 Eigenvalues --- 0.53187 0.53958 0.55852 0.56842 0.61121 Eigenvalues --- 0.63460 0.66684 1.26301 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 61 60 59 58 57 56 55 54 53 52 RFO step: Lambda=-5.32188822D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.18754 0.81246 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 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0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-2.625394D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720578 2.572125 2 9 0 -3.568669 -1.110796 1.745514 3 9 0 -7.012475 -1.111385 -1.421990 4 8 0 -0.870879 0.268632 -1.268133 5 7 0 -2.116384 2.042199 0.709460 6 7 0 1.546305 -1.023601 0.239130 7 7 0 -1.807983 2.736015 -0.408240 8 7 0 -3.470236 3.763709 0.716460 9 7 0 8.641681 0.969512 -1.663928 10 6 0 -1.557701 -0.217212 -0.142852 11 6 0 -0.888937 -1.569573 0.262739 12 6 0 -1.426312 0.804079 1.011949 13 6 0 -3.036610 -0.461807 -0.473751 14 6 0 -0.805616 -2.526559 -0.929587 15 6 0 0.475067 -1.390087 0.874461 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517896 -0.263990 -1.770260 18 6 0 2.648262 -0.974209 1.063730 19 6 0 -5.305125 -1.117979 0.185327 20 6 0 -4.850769 -0.476834 -2.109094 21 6 0 -3.108931 2.666768 1.363145 22 6 0 2.400800 -1.320530 2.369779 23 6 0 -5.723942 -0.900683 -1.119204 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650085 3.756351 -0.359973 26 6 0 5.123702 -0.597698 1.256087 27 6 0 4.007704 -0.131770 -0.833830 28 6 0 6.332106 -0.203659 0.705806 29 6 0 5.211384 0.263976 -1.395399 30 6 0 6.383517 0.231319 -0.627074 31 6 0 7.628235 0.638160 -1.199053 32 1 0 -1.532963 -2.012615 1.028646 33 1 0 -0.366517 1.026409 1.160739 34 1 0 -1.844486 0.412603 1.939195 35 1 0 -0.148428 -2.116426 -1.697672 36 1 0 -1.795876 -2.689934 -1.362431 37 1 0 -0.407191 -3.492158 -0.607329 38 1 0 -1.058946 1.225551 -1.330606 39 1 0 -2.811904 0.059108 -2.526913 40 1 0 -5.991245 -1.450703 0.954944 41 1 0 -5.211339 -0.319943 -3.119402 42 1 0 -3.524142 2.297204 2.290473 43 1 0 3.083842 -1.358020 3.206305 44 1 0 -2.663339 4.517491 -1.128046 45 1 0 5.106108 -0.938983 2.285878 46 1 0 3.095991 -0.108505 -1.420085 47 1 0 7.239289 -0.232846 1.299870 48 1 0 5.250644 0.599889 -2.426231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718929 3.128016 4.799545 7 N 5.939300 4.747275 6.551099 2.775889 1.351201 8 N 7.163227 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846969 15.793709 9.546553 11.068856 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098172 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976344 4.400749 5.650316 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144291 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135701 5.195173 6.600196 25 C 7.080880 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721246 12.438760 6.561800 7.725717 27 C 4.975189 8.063060 11.079256 4.914215 6.679247 28 C 6.080284 9.996461 13.543608 7.483481 8.741903 29 C 6.293189 9.425744 12.301018 6.083595 7.828709 30 C 6.768107 10.318742 13.486561 7.282760 8.792833 31 C 8.193124 11.708970 14.746558 8.507424 10.028526 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956295 6.942711 2.528822 5.192427 36 H 4.784363 3.910984 5.450529 3.101230 5.175766 37 H 3.818532 4.604530 7.068346 3.846455 5.940066 38 H 5.212959 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871157 3.451583 6.129382 4.880429 2.132232 43 H 2.447697 6.815492 11.109345 6.189217 6.696123 44 H 8.014981 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693289 12.674307 7.057882 7.971005 46 H 4.904183 7.446025 10.158092 3.987653 6.027382 47 H 6.780323 10.852711 14.535924 8.521792 9.646399 48 H 7.116509 9.905059 12.422602 6.238907 8.135473 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672056 12.655920 0.000000 10 C 3.229710 2.975672 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418837 1.547212 13 C 4.671929 3.426352 4.411306 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.314000 4.689485 12.924714 2.578071 17 C 5.500980 3.711998 4.733752 12.222444 2.548138 18 C 1.377212 5.982523 7.746255 6.865803 4.440609 19 C 6.852290 5.237899 5.242117 14.222895 3.868109 20 C 6.836348 4.740659 5.279378 13.577050 3.844191 21 C 6.045945 2.198878 1.323639 12.252377 3.604398 22 C 2.314734 6.472002 7.940530 7.775840 4.816675 23 C 7.397071 5.391269 5.495945 14.497085 4.333354 24 C 2.453501 6.693216 8.587765 5.395767 5.548773 25 C 6.388784 1.323839 1.353296 11.703450 4.126699 26 C 3.743444 7.869682 9.652401 4.833095 6.836882 27 C 2.829327 6.498272 8.573082 4.834835 5.608786 28 C 4.877908 8.726044 10.574783 3.510855 7.935330 29 C 4.214540 7.507128 9.595759 3.512382 6.900792 30 C 5.071859 8.568668 10.553639 2.592162 7.968600 31 C 6.466815 9.698897 11.688212 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440848 2.159829 34 H 4.055905 3.303034 3.920211 11.101908 2.194045 35 H 2.795995 5.288000 7.172058 9.316124 2.830288 36 H 4.063476 5.509225 6.983894 11.064585 2.767392 37 H 3.259818 6.386861 7.986380 10.144210 3.502097 38 H 3.782868 1.921801 4.055495 9.709728 1.934187 39 H 5.274205 3.558436 4.967589 11.522074 2.707974 40 H 7.583499 6.073430 5.796762 15.061157 4.731064 41 H 7.578959 5.317153 5.866983 13.988827 4.713754 42 H 6.398842 3.228127 2.151990 12.861077 4.013757 43 H 3.358569 7.331849 8.682590 7.747655 5.836285 44 H 7.091824 2.103190 2.149762 11.860809 4.960892 45 H 4.107132 8.280612 9.906163 5.634145 7.129238 46 H 2.447840 5.758827 7.916703 5.654756 4.827006 47 H 5.844701 9.673929 11.445817 3.492344 8.914523 48 H 4.843760 7.645884 9.794897 3.495262 7.227381 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446025 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564981 7.047595 5.331953 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702781 8.342752 6.607155 4.731102 27 C 5.219850 5.814743 7.061228 5.377009 4.120818 28 C 7.362437 7.829579 9.446208 7.682281 5.978375 29 C 6.582191 7.081387 8.331002 6.648936 5.506440 30 C 7.544770 8.000492 9.446837 7.705909 6.308196 31 C 8.919256 9.322064 10.745926 9.012097 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621358 6.467097 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935831 6.405299 5.620932 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358561 6.879947 8.610872 6.914340 4.862318 46 H 4.565770 5.215248 6.215236 4.616287 3.711688 47 H 8.302441 8.732167 10.430352 8.657487 6.875673 48 H 7.044968 7.512957 8.580091 6.978030 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309852 6.818477 4.531538 4.997267 22 C 6.660009 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803907 1.470274 9.269670 9.172501 25 C 4.903513 4.348005 7.244143 5.577247 5.081564 26 C 9.130877 9.162279 2.511288 10.496554 10.527541 27 C 8.118188 7.584790 2.481637 9.420194 8.956445 28 C 10.326411 10.156627 3.780551 11.684691 11.534946 29 C 9.439076 8.753262 3.761651 10.724059 10.114597 30 C 10.470788 9.979488 4.273669 11.794275 11.353723 31 C 11.816169 11.197160 5.702636 13.125255 12.561725 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619499 5.471716 5.749788 34 H 2.893081 4.125304 4.782726 4.170702 5.120301 35 H 4.560349 3.845790 4.092856 5.579793 4.996953 36 H 3.363648 3.002813 5.346057 4.145048 3.845477 37 H 4.539224 4.631410 4.297476 5.500434 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698918 4.800969 7.092644 4.389421 5.367627 43 H 7.578423 8.339427 2.219835 8.919568 9.591038 44 H 5.790819 4.899517 7.948317 6.361014 5.539909 45 H 9.254436 9.554125 2.745158 10.622529 10.893519 46 H 7.355419 6.624975 2.668190 8.612498 7.985073 47 H 11.257836 11.186764 4.656491 12.624895 12.563839 48 H 9.778557 8.835377 4.629256 11.008885 10.163585 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805596 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631430 7.930233 0.000000 26 C 8.856887 3.029355 11.108789 1.403345 9.055450 27 C 7.956445 3.776030 9.766145 1.402929 7.724518 28 C 9.889622 4.412638 12.213304 2.425529 9.874073 29 C 9.089038 4.958489 11.000639 2.426025 8.664380 30 C 9.999947 5.220287 12.170216 2.803607 9.700678 31 C 11.223495 6.625640 13.440798 4.232593 10.773627 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641718 3.870379 34 H 2.648002 4.605606 5.111624 6.043722 4.137127 35 H 6.404071 4.865817 5.735765 4.895351 6.522057 36 H 6.152003 5.780722 4.323226 6.395746 6.579452 37 H 7.008177 4.632921 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619078 3.143056 39 H 4.692619 7.283769 3.373841 7.427694 4.288522 40 H 5.042612 8.511470 2.162420 9.983786 6.325011 41 H 5.782196 9.438059 2.144950 9.846249 5.548932 42 H 1.081164 6.942566 5.166382 8.195491 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470717 44 H 3.135245 8.483088 6.222860 8.493048 1.081409 45 H 9.018855 2.733370 11.352798 2.164892 9.444852 46 H 7.345037 4.039228 8.860546 2.146571 7.005593 47 H 10.746972 5.073336 13.203911 3.408825 10.792056 48 H 9.408180 5.900114 11.153545 3.409494 8.755238 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726197 4.945048 6.825803 6.182890 7.027902 34 H 7.074108 6.498780 8.292026 7.805570 8.620826 35 H 6.231098 4.685992 7.171660 5.872416 7.023132 36 H 7.688605 6.364367 8.747757 7.604496 8.716475 37 H 6.514676 5.552910 7.612929 6.804263 7.744571 38 H 6.945528 5.268781 7.798542 6.343962 7.541466 39 H 8.815687 7.029227 9.702188 8.105273 9.391209 40 H 11.151698 10.242962 12.388792 11.574244 12.588356 41 H 11.226537 9.500001 12.161286 10.580468 11.872501 42 H 9.177997 8.508225 10.291312 9.696859 10.532885 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617030 8.136646 10.323289 8.954056 10.023365 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344784 3.257869 0.000000 34 H 9.981580 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253879 4.743353 0.000000 36 H 9.995838 2.499026 4.713880 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309261 4.529279 4.583337 3.537611 40 H 13.946085 4.494158 6.149471 4.651480 6.451206 41 H 13.017695 5.796714 6.603376 6.120599 5.557134 42 H 11.802742 4.912387 3.586337 2.548796 6.839654 43 H 6.636522 5.146414 4.666350 5.387865 5.922140 44 H 10.998670 6.969315 4.764617 5.189277 7.117450 45 H 4.581838 6.841826 5.922696 7.089269 6.698148 46 H 4.598652 5.572174 4.465158 5.997052 3.825579 47 H 2.674798 8.955084 7.710601 9.129091 8.192160 48 H 2.675887 8.048520 6.678381 8.332641 6.087623 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418891 7.185356 4.509750 5.359437 4.681564 43 H 6.816083 5.593359 6.664915 8.344931 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000836 6.729474 7.468069 9.319553 11.188587 46 H 5.531497 4.937810 4.364769 6.013018 9.487892 47 H 9.734440 8.528141 8.826495 10.758996 13.290943 48 H 7.849080 7.215564 6.434499 8.081291 11.917103 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606895 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664047 9.217057 2.261048 10.089216 0.000000 46 H 8.481988 7.961270 4.792173 7.392902 4.297025 47 H 13.211952 11.101076 4.708317 11.248222 2.453834 48 H 10.525192 10.105694 6.344597 8.925470 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797786771 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 4. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 3272 563. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 4. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000517 -0.000002383 -0.000001658 2 9 0.000000329 -0.000001745 -0.000000337 3 9 -0.000000230 0.000001081 0.000000218 4 8 -0.000000211 0.000001123 0.000000476 5 7 -0.000000089 -0.000000720 0.000002499 6 7 0.000000053 -0.000000196 -0.000001180 7 7 -0.000000061 0.000000271 0.000002851 8 7 0.000000027 -0.000000905 0.000004253 9 7 -0.000000323 0.000001779 -0.000000461 10 6 -0.000000063 0.000000041 0.000000147 11 6 0.000000059 -0.000000276 -0.000001239 12 6 0.000000157 -0.000001024 0.000001058 13 6 -0.000000099 0.000000318 0.000000177 14 6 -0.000000079 0.000000819 -0.000002123 15 6 0.000000186 -0.000000822 -0.000001255 16 6 0.000000108 -0.000000561 -0.000000173 17 6 -0.000000240 0.000001510 0.000000494 18 6 0.000000183 -0.000000938 -0.000001234 19 6 0.000000097 -0.000000351 -0.000000046 20 6 -0.000000345 0.000001790 0.000000434 21 6 0.000000178 -0.000001359 0.000003019 22 6 0.000000410 -0.000002151 -0.000001485 23 6 -0.000000149 0.000000835 0.000000251 24 6 0.000000126 -0.000000359 -0.000001089 25 6 -0.000000225 0.000000323 0.000003969 26 6 0.000000304 -0.000001016 -0.000001299 27 6 -0.000000134 0.000000893 -0.000000787 28 6 0.000000120 -0.000000448 -0.000001241 29 6 -0.000000144 0.000001429 -0.000000517 30 6 -0.000000084 0.000000763 -0.000000781 31 6 -0.000000291 0.000001304 -0.000000575 32 1 0.000000246 -0.000001016 -0.000001529 33 1 0.000000173 -0.000001097 0.000001096 34 1 0.000000322 -0.000001861 0.000000760 35 1 -0.000000219 0.000001548 -0.000001853 36 1 -0.000000136 0.000001191 -0.000002103 37 1 0.000000007 0.000000530 -0.000003085 38 1 -0.000000257 0.000001195 0.000001384 39 1 -0.000000428 0.000002239 0.000000601 40 1 0.000000206 -0.000001087 -0.000000264 41 1 -0.000000519 0.000002715 0.000000645 42 1 0.000000345 -0.000002226 0.000002736 43 1 0.000000583 -0.000002890 -0.000001698 44 1 -0.000000320 0.000000950 0.000004701 45 1 0.000000398 -0.000001970 -0.000001638 46 1 -0.000000254 0.000001377 -0.000000542 47 1 0.000000204 -0.000000994 -0.000001342 48 1 -0.000000439 0.000002371 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004701 RMS 0.000001281 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 0.000000026 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= 1.18D-11 DEPred=-2.63D-11 R=-4.50D-01 Trust test=-4.50D-01 RLast= 8.53D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00067 0.00205 0.00279 0.00346 0.00523 Eigenvalues --- 0.00595 0.00977 0.01317 0.01461 0.01498 Eigenvalues --- 0.01798 0.01924 0.01963 0.02054 0.02063 Eigenvalues --- 0.02125 0.02133 0.02162 0.02164 0.02176 Eigenvalues --- 0.02178 0.02193 0.02202 0.02217 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02468 Eigenvalues --- 0.02506 0.02656 0.02770 0.02908 0.03905 Eigenvalues --- 0.04852 0.04954 0.05447 0.05601 0.05688 Eigenvalues --- 0.05751 0.05836 0.06239 0.06626 0.06964 Eigenvalues --- 0.07402 0.08199 0.08486 0.09316 0.12433 Eigenvalues --- 0.14658 0.14802 0.15722 0.15964 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16059 0.16088 0.16167 0.16855 0.17353 Eigenvalues --- 0.17795 0.18883 0.19850 0.21958 0.22263 Eigenvalues --- 0.22720 0.22981 0.23372 0.23922 0.24084 Eigenvalues --- 0.24364 0.24641 0.24806 0.24889 0.25019 Eigenvalues --- 0.25058 0.25788 0.25867 0.26312 0.26814 Eigenvalues --- 0.27755 0.28366 0.29270 0.29658 0.30924 Eigenvalues --- 0.32526 0.32787 0.34103 0.34437 0.34486 Eigenvalues --- 0.34507 0.34554 0.34822 0.34965 0.35333 Eigenvalues --- 0.35395 0.35424 0.35476 0.35505 0.35551 Eigenvalues --- 0.35560 0.35636 0.35784 0.35990 0.36047 Eigenvalues --- 0.36511 0.41386 0.41976 0.42411 0.42487 Eigenvalues --- 0.42915 0.44602 0.44987 0.45647 0.46278 Eigenvalues --- 0.46662 0.46762 0.47344 0.47467 0.47613 Eigenvalues --- 0.47938 0.48843 0.49254 0.50070 0.52267 Eigenvalues --- 0.53233 0.54089 0.55917 0.56892 0.61112 Eigenvalues --- 0.63514 0.66708 1.26507 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 62 61 60 59 58 57 56 55 54 53 RFO step: Lambda=-1.01589675D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.70272 0.29728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000783 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 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1.98154 -0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10889 0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 -0.00000 0.00000 0.00000 2.04159 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13443 0.00000 -0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 -0.00000 -0.00000 0.00000 -0.00000 2.09365 A45 1.99994 0.00000 -0.00000 0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 -0.00000 0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 0.00000 2.20689 A48 2.04895 -0.00000 -0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 -0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 -0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 -0.00000 0.00000 0.00000 2.09459 A54 1.92778 0.00000 -0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 -0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 0.00000 2.10104 A71 2.07227 0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 0.00000 2.10997 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0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 -0.00000 0.00000 -0.00000 1.40478 D8 3.11190 0.00000 -0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 -0.00000 0.00000 0.00000 -0.98591 D11 1.09985 0.00000 -0.00000 0.00000 0.00000 1.09985 D12 -3.12375 -0.00000 -0.00000 0.00000 0.00000 -3.12375 D13 2.11949 -0.00000 -0.00000 0.00000 0.00000 2.11949 D14 -2.07793 0.00000 -0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 -0.00000 -0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 -0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 -0.00000 0.00000 -0.00000 -0.00000 0.03548 D20 -0.00695 -0.00000 -0.00000 -0.00000 -0.00000 -0.00695 D21 -3.11994 -0.00000 -0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 -0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 -0.00000 0.00000 -0.00000 -3.13421 D24 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00544 D25 -3.14101 -0.00000 -0.00000 0.00000 0.00000 -3.14101 D26 0.00736 0.00000 0.00000 -0.00000 0.00000 0.00736 D27 -3.14147 -0.00000 -0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 -0.00000 -0.00000 3.13844 D30 -0.91568 -0.00000 -0.00000 0.00000 0.00000 -0.91568 D31 1.25266 0.00000 -0.00000 0.00000 0.00000 1.25266 D32 -2.98203 -0.00000 -0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 -0.00000 -0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 0.00000 -0.00000 0.00000 0.00000 -0.81757 D35 1.23094 -0.00000 -0.00000 0.00000 0.00000 1.23094 D36 1.18052 -0.00000 -0.00000 0.00000 0.00000 1.18052 D37 -2.93432 0.00000 -0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 -0.00000 -0.00000 0.00000 0.00000 -0.88582 D39 1.16051 0.00000 0.00000 -0.00000 0.00000 1.16051 D40 -0.92406 0.00000 0.00000 -0.00000 0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 -0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 -0.00000 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D79 0.00216 -0.00000 -0.00000 0.00000 0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 -0.00000 0.00000 0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 0.00000 -0.00000 -0.00000 -0.00000 -3.13585 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D89 -3.05098 -0.00000 -0.00001 -0.00000 -0.00001 -3.05099 D90 0.09122 -0.00000 -0.00001 -0.00000 -0.00001 0.09120 D91 0.09487 -0.00000 -0.00001 -0.00000 -0.00001 0.09485 D92 -3.04613 -0.00000 -0.00001 -0.00000 -0.00001 -3.04614 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 0.00000 -0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00003 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 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 -0.00000 0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00421 0.00000 -0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D105 3.13763 0.00000 0.00000 -0.00000 0.00000 3.13763 D106 -0.00198 -0.00000 0.00000 -0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-3.450048D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572122 2 9 0 -3.568668 -1.110797 1.745513 3 9 0 -7.012476 -1.111381 -1.421988 4 8 0 -0.870879 0.268632 -1.268135 5 7 0 -2.116382 2.042198 0.709462 6 7 0 1.546304 -1.023603 0.239129 7 7 0 -1.807983 2.736015 -0.408238 8 7 0 -3.470232 3.763709 0.716466 9 7 0 8.641681 0.969514 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262736 12 6 0 -1.426310 0.804077 1.011949 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526559 -0.929592 15 6 0 0.475067 -1.390089 0.874458 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517897 -0.263988 -1.770260 18 6 0 2.648261 -0.974211 1.063729 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850770 -0.476831 -2.109093 21 6 0 -3.108927 2.666768 1.363149 22 6 0 2.400799 -1.320534 2.369778 23 6 0 -5.723943 -0.900681 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756351 -0.359969 26 6 0 5.123699 -0.597684 1.256092 27 6 0 4.007707 -0.131784 -0.833834 28 6 0 6.332103 -0.203644 0.705811 29 6 0 5.211386 0.263963 -1.395403 30 6 0 6.383516 0.231320 -0.627073 31 6 0 7.628235 0.638161 -1.199051 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366516 1.026407 1.160738 34 1 0 -1.844485 0.412600 1.939195 35 1 0 -0.148429 -2.116425 -1.697675 36 1 0 -1.795876 -2.689933 -1.362436 37 1 0 -0.407193 -3.492159 -0.607334 38 1 0 -1.058946 1.225552 -1.330606 39 1 0 -2.811906 0.059111 -2.526913 40 1 0 -5.991245 -1.450702 0.954944 41 1 0 -5.211342 -0.319938 -3.119401 42 1 0 -3.524137 2.297203 2.290477 43 1 0 3.083841 -1.358026 3.206304 44 1 0 -2.663337 4.517492 -1.128042 45 1 0 5.106103 -0.938956 2.285886 46 1 0 3.095995 -0.108530 -1.420093 47 1 0 7.239283 -0.232819 1.299879 48 1 0 5.250649 0.599865 -2.426239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799543 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163227 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793710 9.546553 11.068854 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600194 25 C 7.080880 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561798 7.725707 27 C 4.975189 8.063061 11.079258 4.914219 6.679253 28 C 6.080284 9.996458 13.543607 7.483479 8.741894 29 C 6.293190 9.425745 12.301020 6.083598 7.828714 30 C 6.768107 10.318741 13.486562 7.282761 8.792831 31 C 8.193124 11.708969 14.746559 8.507424 10.028524 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450531 3.101229 5.175766 37 H 3.818532 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189218 6.696122 44 H 8.014981 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693283 12.674305 7.057878 7.970990 46 H 4.904184 7.446028 10.158096 3.987660 6.027396 47 H 6.780323 10.852706 14.535923 8.521788 9.646386 48 H 7.116509 9.905061 12.422605 6.238912 8.135483 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672054 12.655917 0.000000 10 C 3.229710 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418835 1.547212 13 C 4.671929 3.426351 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689486 12.924713 2.578071 17 C 5.500981 3.711998 4.733753 12.222445 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222895 3.868109 20 C 6.836349 4.740658 5.279379 13.577051 3.844191 21 C 6.045944 2.198878 1.323639 12.252373 3.604398 22 C 2.314734 6.472001 7.940527 7.775840 4.816675 23 C 7.397072 5.391268 5.495946 14.497085 4.333354 24 C 2.453501 6.693214 8.587762 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703448 4.126699 26 C 3.743444 7.869673 9.652388 4.833095 6.836879 27 C 2.829327 6.498280 8.573089 4.834835 5.608789 28 C 4.877909 8.726035 10.574771 3.510855 7.935327 29 C 4.214540 7.507135 9.595765 3.512382 6.900794 30 C 5.071859 8.568666 10.553636 2.592162 7.968600 31 C 6.466815 9.698895 11.688209 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951403 2.731716 4.162122 9.440846 2.159829 34 H 4.055904 3.303034 3.920211 11.101905 2.194045 35 H 2.795995 5.288000 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983895 11.064585 2.767392 37 H 3.259819 6.386861 7.986380 10.144211 3.502097 38 H 3.782868 1.921801 4.055496 9.709728 1.934187 39 H 5.274206 3.558435 4.967590 11.522076 2.707974 40 H 7.583499 6.073430 5.796763 15.061156 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398840 3.228127 2.151990 12.861073 4.013758 43 H 3.358569 7.331849 8.682588 7.747655 5.836285 44 H 7.091824 2.103190 2.149762 11.860807 4.960892 45 H 4.107134 8.280597 9.906143 5.634145 7.129234 46 H 2.447839 5.758844 7.916720 5.654755 4.827012 47 H 5.844702 9.673916 11.445799 3.492344 8.914519 48 H 4.843759 7.645897 9.794910 3.495262 7.227385 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940442 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702773 8.342750 6.607159 4.731103 27 C 5.219849 5.814748 7.061231 5.377006 4.120818 28 C 7.362438 7.829572 9.446206 7.682285 5.978375 29 C 6.582190 7.081390 8.331004 6.648933 5.506440 30 C 7.544770 8.000490 9.446837 7.705909 6.308196 31 C 8.919256 9.322062 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358562 6.879935 8.610868 6.914348 4.862319 46 H 4.565769 5.215259 6.215241 4.616279 3.711688 47 H 8.302442 8.732157 10.430350 8.657493 6.875673 48 H 7.044967 7.512964 8.580095 6.978025 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818474 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244141 5.577247 5.081564 26 C 9.130875 9.162278 2.511289 10.496552 10.527541 27 C 8.118190 7.584793 2.481637 9.420196 8.956448 28 C 10.326409 10.156627 3.780551 11.684690 11.534945 29 C 9.439078 8.753264 3.761651 10.724060 10.114599 30 C 10.470787 9.979489 4.273669 11.794275 11.353724 31 C 11.816169 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908344 4.931042 5.081360 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790819 4.899517 7.948316 6.361014 5.539908 45 H 9.254432 9.554124 2.745159 10.622526 10.893518 46 H 7.355423 6.624980 2.668190 8.612501 7.985077 47 H 11.257832 11.186762 4.656491 12.624892 12.563838 48 H 9.778560 8.835380 4.629256 11.008888 10.163588 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805593 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631429 7.930231 0.000000 26 C 8.856876 3.029355 11.108788 1.403345 9.055439 27 C 7.956451 3.776030 9.766147 1.402929 7.724526 28 C 9.889611 4.412638 12.213303 2.425529 9.874063 29 C 9.089043 4.958490 11.000641 2.426026 8.664387 30 C 9.999944 5.220287 12.170217 2.803607 9.700676 31 C 11.223492 6.625640 13.440798 4.232593 10.773625 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641715 3.870379 34 H 2.648002 4.605604 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288522 40 H 5.042613 8.511469 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942563 5.166384 8.195487 3.149278 43 H 7.612264 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483087 6.222859 8.493046 1.081409 45 H 9.018836 2.733369 11.352796 2.164893 9.444834 46 H 7.345051 4.039229 8.860550 2.146571 7.005611 47 H 10.746956 5.073335 13.203909 3.408825 10.792041 48 H 9.408191 5.900114 11.153548 3.409494 8.755252 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726187 4.945052 6.825795 6.182893 7.027899 34 H 7.074100 6.498783 8.292019 7.805572 8.620823 35 H 6.231103 4.685988 7.171664 5.872413 7.023133 36 H 7.688610 6.364363 8.747761 7.604493 8.716475 37 H 6.514684 5.552905 7.612935 6.804258 7.744573 38 H 6.945524 5.268787 7.798538 6.343967 7.541466 39 H 8.815687 7.029230 9.702187 8.105276 9.391211 40 H 11.151695 10.242963 12.388790 11.574245 12.588355 41 H 11.226538 9.500003 12.161286 10.580471 11.872502 42 H 9.177984 8.508229 10.291301 9.696863 10.532880 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617019 8.136655 10.323279 8.954064 10.023363 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257870 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530876 1.776339 37 H 9.054157 2.476453 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557136 42 H 11.802738 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666349 5.387863 5.922140 44 H 10.998668 6.969315 4.764617 5.189277 7.117450 45 H 4.581838 6.841828 5.922682 7.089257 6.698156 46 H 4.598652 5.572173 4.465171 5.997060 3.825569 47 H 2.674798 8.955086 7.710589 9.129081 8.192166 48 H 2.675887 8.048519 6.678389 8.332647 6.087616 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359438 4.681566 43 H 6.816084 5.593359 6.664916 8.344931 9.350635 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000843 6.729487 7.468061 9.319551 11.188584 46 H 5.531489 4.937798 4.364782 6.013023 9.487895 47 H 9.734446 8.528150 8.826489 10.758994 13.290940 48 H 7.849074 7.215556 6.434507 8.081296 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606892 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664046 9.217038 2.261046 10.089199 0.000000 46 H 8.481992 7.961283 4.792174 7.392921 4.297025 47 H 13.211952 11.101059 4.708317 11.248206 2.453833 48 H 10.525196 10.105703 6.344598 8.925485 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797983241 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1089. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 3502 3324. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1089. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2366 1751. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000486 -0.000002373 -0.000001621 2 9 0.000000329 -0.000001750 -0.000000335 3 9 -0.000000207 0.000001082 0.000000225 4 8 -0.000000213 0.000001126 0.000000481 5 7 0.000000010 -0.000000724 0.000002370 6 7 0.000000075 -0.000000183 -0.000001125 7 7 -0.000000130 0.000000300 0.000002897 8 7 -0.000000007 -0.000000827 0.000004190 9 7 -0.000000352 0.000001773 -0.000000449 10 6 -0.000000028 0.000000072 0.000000137 11 6 0.000000095 -0.000000305 -0.000001233 12 6 0.000000157 -0.000001010 0.000001057 13 6 -0.000000066 0.000000323 0.000000173 14 6 -0.000000083 0.000000821 -0.000002125 15 6 0.000000200 -0.000000808 -0.000001287 16 6 0.000000103 -0.000000563 -0.000000111 17 6 -0.000000282 0.000001512 0.000000435 18 6 0.000000208 -0.000000931 -0.000001275 19 6 0.000000064 -0.000000354 -0.000000069 20 6 -0.000000338 0.000001788 0.000000451 21 6 0.000000153 -0.000001367 0.000003056 22 6 0.000000432 -0.000002141 -0.000001543 23 6 -0.000000151 0.000000839 0.000000227 24 6 0.000000109 -0.000000361 -0.000001089 25 6 -0.000000165 0.000000244 0.000003996 26 6 0.000000198 -0.000001037 -0.000001326 27 6 -0.000000163 0.000000869 -0.000000693 28 6 0.000000102 -0.000000520 -0.000001070 29 6 -0.000000332 0.000001439 -0.000000596 30 6 -0.000000168 0.000000739 -0.000000747 31 6 -0.000000006 0.000001394 -0.000000703 32 1 0.000000239 -0.000001020 -0.000001520 33 1 0.000000171 -0.000001108 0.000001096 34 1 0.000000313 -0.000001869 0.000000772 35 1 -0.000000220 0.000001547 -0.000001853 36 1 -0.000000143 0.000001188 -0.000002108 37 1 0.000000006 0.000000530 -0.000003085 38 1 -0.000000265 0.000001182 0.000001397 39 1 -0.000000427 0.000002236 0.000000606 40 1 0.000000208 -0.000001086 -0.000000257 41 1 -0.000000513 0.000002711 0.000000656 42 1 0.000000323 -0.000002242 0.000002783 43 1 0.000000576 -0.000002898 -0.000001697 44 1 -0.000000327 0.000000951 0.000004709 45 1 0.000000419 -0.000001988 -0.000001656 46 1 -0.000000231 0.000001402 -0.000000537 47 1 0.000000254 -0.000001010 -0.000001344 48 1 -0.000000416 0.000002407 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004709 RMS 0.000001282 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 0.000000020 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= 2.46D-11 DEPred=-3.45D-12 R=-7.12D+00 Trust test=-7.12D+00 RLast= 2.78D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00075 0.00238 0.00276 0.00352 0.00511 Eigenvalues --- 0.00573 0.00974 0.01312 0.01467 0.01494 Eigenvalues --- 0.01798 0.01907 0.01958 0.02052 0.02063 Eigenvalues --- 0.02125 0.02134 0.02157 0.02163 0.02176 Eigenvalues --- 0.02177 0.02192 0.02202 0.02215 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02464 Eigenvalues --- 0.02506 0.02658 0.02756 0.02912 0.03888 Eigenvalues --- 0.04810 0.04947 0.05447 0.05598 0.05687 Eigenvalues --- 0.05729 0.05839 0.06227 0.06629 0.06963 Eigenvalues --- 0.07395 0.08134 0.08476 0.09312 0.12318 Eigenvalues --- 0.14376 0.14709 0.15691 0.15964 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16010 Eigenvalues --- 0.16057 0.16084 0.16158 0.16844 0.17363 Eigenvalues --- 0.17762 0.18876 0.19928 0.21955 0.22198 Eigenvalues --- 0.22698 0.22793 0.23358 0.23782 0.24095 Eigenvalues --- 0.24297 0.24650 0.24818 0.24891 0.25021 Eigenvalues --- 0.25059 0.25777 0.25868 0.26212 0.26785 Eigenvalues --- 0.27727 0.28329 0.29278 0.29645 0.30858 Eigenvalues --- 0.32482 0.32825 0.34113 0.34437 0.34485 Eigenvalues --- 0.34504 0.34545 0.34824 0.34938 0.35274 Eigenvalues --- 0.35395 0.35419 0.35475 0.35507 0.35544 Eigenvalues --- 0.35560 0.35634 0.35756 0.36007 0.36043 Eigenvalues --- 0.36512 0.41339 0.41967 0.42356 0.42403 Eigenvalues --- 0.42909 0.44313 0.44994 0.45661 0.46282 Eigenvalues --- 0.46670 0.46698 0.47334 0.47462 0.47597 Eigenvalues --- 0.47860 0.48807 0.49235 0.50066 0.52069 Eigenvalues --- 0.53205 0.54031 0.55890 0.56865 0.61118 Eigenvalues --- 0.63484 0.66901 1.26357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 63 62 61 60 59 58 57 56 55 54 RFO step: Lambda=-5.39317500D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.48970591D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 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3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000036 0.000004 NO Predicted change in Energy=-6.360905D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720573 2.572132 2 9 0 -3.568669 -1.110786 1.745519 3 9 0 -7.012475 -1.111390 -1.421985 4 8 0 -0.870878 0.268624 -1.268136 5 7 0 -2.116381 2.042202 0.709449 6 7 0 1.546304 -1.023602 0.239134 7 7 0 -1.807979 2.736012 -0.408254 8 7 0 -3.470233 3.763711 0.716438 9 7 0 8.641677 0.969525 -1.663924 10 6 0 -1.557701 -0.217214 -0.142852 11 6 0 -0.888937 -1.569574 0.262746 12 6 0 -1.426310 0.804083 1.011944 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805617 -2.526566 -0.929576 15 6 0 0.475066 -1.390085 0.874467 16 6 0 -3.968622 -0.892780 0.471571 17 6 0 -3.517896 -0.263999 -1.770260 18 6 0 2.648261 -0.974209 1.063733 19 6 0 -5.305125 -1.117977 0.185331 20 6 0 -4.850769 -0.476844 -2.109093 21 6 0 -3.108929 2.666774 1.363129 22 6 0 2.400801 -1.320526 2.369783 23 6 0 -5.723942 -0.900688 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650081 3.756349 -0.359994 26 6 0 5.123711 -0.597749 1.256072 27 6 0 4.007693 -0.131718 -0.833811 28 6 0 6.332114 -0.203706 0.705791 29 6 0 5.211372 0.264033 -1.395381 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628232 0.638170 -1.199049 32 1 0 -1.532964 -2.012612 1.028655 33 1 0 -0.366516 1.026413 1.160732 34 1 0 -1.844485 0.412611 1.939192 35 1 0 -0.148429 -2.116437 -1.697662 36 1 0 -1.795877 -2.689943 -1.362419 37 1 0 -0.407193 -3.492163 -0.607312 38 1 0 -1.058944 1.225543 -1.330613 39 1 0 -2.811904 0.059094 -2.526914 40 1 0 -5.991245 -1.450696 0.954950 41 1 0 -5.211339 -0.319959 -3.119401 42 1 0 -3.524142 2.297214 2.290458 43 1 0 3.083843 -1.358010 3.206309 44 1 0 -2.663333 4.517485 -1.128071 45 1 0 5.106124 -0.939080 2.285847 46 1 0 3.095972 -0.108415 -1.420054 47 1 0 7.239304 -0.232933 1.299842 48 1 0 5.250625 0.599987 -2.426199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082420 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332892 8.718928 3.128015 4.799542 7 N 5.939303 4.747276 6.551102 2.775889 1.351201 8 N 7.163232 4.982913 6.394290 4.786525 2.190105 9 N 9.353916 12.846966 15.793708 9.546550 11.068845 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255694 9.976344 4.400749 5.650316 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824598 6.104838 4.205182 1.342587 22 C 1.712817 6.005686 10.150419 5.144292 5.871081 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633726 11.135700 5.195172 6.600193 25 C 7.080883 5.382006 6.622174 4.019267 2.089699 26 C 4.705556 8.721252 12.438763 6.561808 7.725741 27 C 4.975188 8.063050 11.079251 4.914201 6.679211 28 C 6.080283 9.996466 13.543610 7.483487 8.741921 29 C 6.293188 9.425735 12.301013 6.083582 7.828675 30 C 6.768106 10.318740 13.486560 7.282758 8.792825 31 C 8.193123 11.708967 14.746557 8.507421 10.028517 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894019 7.443749 2.593844 2.073045 34 H 3.416209 2.308909 6.350450 3.354936 2.059554 35 H 4.380740 4.956296 6.942711 2.528822 5.192426 36 H 4.784362 3.910985 5.450529 3.101230 5.175766 37 H 3.818529 4.604531 7.068346 3.846455 5.940066 38 H 5.212960 4.606489 6.396416 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935519 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871162 3.451581 6.129379 4.880428 2.132232 43 H 2.447697 6.815493 11.109346 6.189218 6.696125 44 H 8.014984 6.383932 7.119386 4.613603 3.130920 45 H 4.437183 8.693300 12.674311 7.057897 7.971051 46 H 4.904182 7.446009 10.158084 3.987623 6.027318 47 H 6.780323 10.852720 14.535929 8.521803 9.646431 48 H 7.116508 9.905045 12.422595 6.238887 8.135419 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611735 10.672042 12.655906 0.000000 10 C 3.229709 2.975672 4.499325 10.380236 0.000000 11 C 2.495805 4.453420 5.942462 10.049462 1.562252 12 C 3.574087 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426353 4.411305 11.825718 1.535088 14 C 3.025940 5.382493 7.026886 10.100162 2.552973 15 C 1.298271 4.886957 6.492456 8.871568 2.557872 16 C 5.521372 4.314001 4.689484 12.924711 2.578071 17 C 5.500979 3.712000 4.733750 12.222442 2.548138 18 C 1.377212 5.982522 7.746256 6.865803 4.440609 19 C 6.852290 5.237901 5.242116 14.222893 3.868109 20 C 6.836347 4.740661 5.279376 13.577048 3.844191 21 C 6.045943 2.198878 1.323639 12.252365 3.604397 22 C 2.314735 6.472003 7.940533 7.775838 4.816677 23 C 7.397070 5.391271 5.495943 14.497083 4.333354 24 C 2.453501 6.693212 8.587762 5.395767 5.548772 25 C 6.388781 1.323839 1.353296 11.703435 4.126699 26 C 3.743442 7.869706 9.652431 4.833095 6.836889 27 C 2.829330 6.498232 8.573040 4.834835 5.608774 28 C 4.877907 8.726062 10.574806 3.510855 7.935336 29 C 4.214542 7.507089 9.595717 3.512382 6.900780 30 C 5.071859 8.568658 10.553630 2.592162 7.968597 31 C 6.466816 9.698885 11.688200 1.163175 9.285935 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731715 4.162123 9.440839 2.159829 34 H 4.055903 3.303034 3.920211 11.101900 2.194045 35 H 2.795995 5.288000 7.172057 9.316129 2.830287 36 H 4.063476 5.509226 6.983893 11.064589 2.767392 37 H 3.259819 6.386861 7.986379 10.144217 3.502097 38 H 3.782865 1.921800 4.055494 9.709721 1.934187 39 H 5.274204 3.558438 4.967587 11.522072 2.707974 40 H 7.583498 6.073432 5.796761 15.061155 4.731064 41 H 7.578958 5.317155 5.866982 13.988825 4.713754 42 H 6.398841 3.228127 2.151990 12.861067 4.013756 43 H 3.358569 7.331849 8.682592 7.747652 5.836286 44 H 7.091821 2.103190 2.149762 11.860793 4.960892 45 H 4.107128 8.280659 9.906220 5.634146 7.129252 46 H 2.447845 5.758754 7.916629 5.654756 4.826982 47 H 5.844699 9.673963 11.445860 3.492344 8.914533 48 H 4.843763 7.645822 9.794829 3.495262 7.227363 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446025 5.911359 4.279295 2.220710 19 C 4.439892 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628691 6.126379 5.435248 22 C 3.914589 4.583064 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146236 26 C 6.171149 6.702798 8.342757 6.607141 4.731101 27 C 5.219852 5.814716 7.061219 5.377027 4.120820 28 C 7.362436 7.829592 9.446212 7.682272 5.978374 29 C 6.582193 7.081362 8.330994 6.648952 5.506442 30 C 7.544770 8.000486 9.446834 7.705912 6.308196 31 C 8.919257 9.322057 10.745923 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781973 3.749276 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935829 6.405298 5.620932 43 H 4.948971 5.461810 7.197636 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358555 6.879981 8.610882 6.914314 4.862314 46 H 4.565775 5.215200 6.215219 4.616321 3.711691 47 H 8.302438 8.732191 10.430360 8.657471 6.875671 48 H 7.044972 7.512918 8.580077 6.978057 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768869 4.309851 6.818478 4.531536 4.997266 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172500 25 C 4.903514 4.348005 7.244142 5.577247 5.081564 26 C 9.130882 9.162283 2.511288 10.496558 10.527544 27 C 8.118180 7.584782 2.481637 9.420188 8.956439 28 C 10.326415 10.156631 3.780551 11.684695 11.534948 29 C 9.439068 8.753254 3.761651 10.724052 10.114591 30 C 10.470786 9.979486 4.273669 11.794274 11.353722 31 C 11.816167 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619499 5.471716 5.749788 34 H 2.893081 4.125305 4.782726 4.170702 5.120301 35 H 4.560349 3.845790 4.092855 5.579793 4.996952 36 H 3.363649 3.002813 5.346057 4.145049 3.845476 37 H 4.539225 4.631410 4.297475 5.500435 5.576097 38 H 4.025094 2.908345 4.931041 5.081360 4.228722 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698915 4.800967 7.092645 4.389418 5.367624 43 H 7.578424 8.339428 2.219835 8.919569 9.591038 44 H 5.790820 4.899518 7.948317 6.361015 5.539910 45 H 9.254446 9.554133 2.745157 10.622536 10.893524 46 H 7.355404 6.624960 2.668191 8.612486 7.985062 47 H 11.257843 11.186770 4.656491 12.624901 12.563844 48 H 9.778545 8.835365 4.629256 11.008875 10.163575 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072183 8.852159 0.000000 24 C 7.805595 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930229 0.000000 26 C 8.856915 3.029356 11.108792 1.403345 9.055477 27 C 7.956407 3.776028 9.766139 1.402929 7.724475 28 C 9.889643 4.412638 12.213306 2.425529 9.874095 29 C 9.089002 4.958487 11.000633 2.426025 8.664337 30 C 9.999939 5.220286 12.170215 2.803607 9.700668 31 C 11.223485 6.625639 13.440796 4.232593 10.773614 32 H 4.948959 4.213326 4.838796 5.688319 6.037980 33 H 3.201966 3.824653 6.133011 4.641715 3.870378 34 H 2.648003 4.605608 5.111625 6.043720 4.137127 35 H 6.404070 4.865816 5.735765 4.895351 6.522056 36 H 6.152003 5.780722 4.323226 6.395746 6.579452 37 H 7.008176 4.632919 5.936800 5.357811 7.591616 38 H 3.679107 5.669677 5.131058 5.619076 3.143055 39 H 4.692617 7.283769 3.373841 7.427693 4.288522 40 H 5.042610 8.511471 2.162420 9.983785 6.325012 41 H 5.782195 9.438059 2.144950 9.846248 5.548933 42 H 1.081164 6.942570 5.166379 8.195490 3.149278 43 H 7.612269 1.080614 9.823251 2.949015 8.470718 44 H 3.135245 8.483090 6.222861 8.493044 1.081409 45 H 9.018908 2.733371 11.352804 2.164892 9.444906 46 H 7.344970 4.039226 8.860536 2.146571 7.005516 47 H 10.747010 5.073336 13.203916 3.408825 10.792096 48 H 9.408122 5.900111 11.153537 3.409494 8.755168 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140474 8.076870 7.519649 8.393289 33 H 5.726218 4.945015 6.825818 6.182860 7.027895 34 H 7.074124 6.498756 8.292038 7.805547 8.620820 35 H 6.231085 4.686011 7.171650 5.872433 7.023136 36 H 7.688593 6.364383 8.747748 7.604511 8.716478 37 H 6.514655 5.552937 7.612913 6.804287 7.744576 38 H 6.945542 5.268755 7.798553 6.343938 7.541460 39 H 8.815691 7.029218 9.702191 8.105265 9.391208 40 H 11.151701 10.242956 12.388795 11.574238 12.588354 41 H 11.226540 9.499995 12.161288 10.580463 11.872499 42 H 9.178024 8.508190 10.291333 9.696826 10.532878 43 H 2.922753 4.322021 4.258670 5.322870 5.301756 44 H 9.617058 8.136600 10.323311 8.954009 10.023353 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344776 3.257870 0.000000 34 H 9.981573 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499026 4.713880 4.530876 1.776339 37 H 9.054162 2.476453 4.852336 4.878295 1.774386 38 H 8.708004 4.034412 2.593436 3.459705 3.483187 39 H 10.540161 4.309260 4.529279 4.583338 3.537611 40 H 13.946083 4.494158 6.149471 4.651480 6.451206 41 H 13.017693 5.796714 6.603376 6.120599 5.557133 42 H 11.802733 4.912386 3.586338 2.548796 6.839653 43 H 6.636519 5.146415 4.666351 5.387866 5.922139 44 H 10.998655 6.969316 4.764617 5.189277 7.117449 45 H 4.581839 6.841819 5.922738 7.089302 6.698123 46 H 4.598653 5.572180 4.465099 5.997010 3.825619 47 H 2.674798 8.955081 7.710628 9.129114 8.192144 48 H 2.675887 8.048525 6.678336 8.332607 6.087652 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153659 4.698823 2.421696 0.000000 40 H 4.950459 6.147348 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778151 2.500402 4.299670 42 H 6.418890 7.185356 4.509749 5.359435 4.681561 43 H 6.816083 5.593358 6.664915 8.344931 9.350638 44 H 7.263223 8.337615 3.667693 4.675049 7.143750 45 H 8.000811 6.729433 7.468095 9.319560 11.188594 46 H 5.531528 4.937861 4.364719 6.013003 9.487881 47 H 9.734425 8.528114 8.826514 10.759002 13.290949 48 H 7.849105 7.215604 6.434461 8.081279 11.917093 41 42 43 44 45 41 H 0.000000 42 H 6.242019 0.000000 43 H 10.483426 7.606899 0.000000 44 H 5.818814 4.166165 9.291842 0.000000 45 H 11.664050 9.217110 2.261056 10.089272 0.000000 46 H 8.481978 7.961210 4.792168 7.392821 4.297024 47 H 13.211956 11.101113 4.708319 11.248264 2.453835 48 H 10.525185 10.105640 6.344592 8.925394 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799710924 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 199. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2858 238. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1269. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 2297 2162. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000467 -0.000002420 -0.000001641 2 9 0.000000324 -0.000001744 -0.000000352 3 9 -0.000000179 0.000001086 0.000000234 4 8 -0.000000183 0.000001098 0.000000474 5 7 0.000000170 -0.000000817 0.000002240 6 7 0.000000043 -0.000000208 -0.000001085 7 7 -0.000000209 0.000000327 0.000002938 8 7 0.000000024 -0.000000723 0.000004085 9 7 -0.000000298 0.000001790 -0.000000471 10 6 0.000000003 0.000000077 0.000000140 11 6 0.000000087 -0.000000270 -0.000001196 12 6 0.000000163 -0.000001007 0.000001093 13 6 -0.000000050 0.000000329 0.000000136 14 6 -0.000000067 0.000000806 -0.000002139 15 6 0.000000217 -0.000000804 -0.000001316 16 6 0.000000106 -0.000000590 -0.000000001 17 6 -0.000000327 0.000001515 0.000000376 18 6 0.000000233 -0.000000927 -0.000001264 19 6 0.000000061 -0.000000360 -0.000000053 20 6 -0.000000325 0.000001791 0.000000462 21 6 0.000000103 -0.000001310 0.000003059 22 6 0.000000440 -0.000002124 -0.000001568 23 6 -0.000000191 0.000000854 0.000000159 24 6 0.000000093 -0.000000359 -0.000001096 25 6 -0.000000194 0.000000191 0.000004087 26 6 0.000000231 -0.000001009 -0.000001342 27 6 -0.000000111 0.000000873 -0.000000751 28 6 0.000000105 -0.000000474 -0.000001147 29 6 -0.000000245 0.000001406 -0.000000531 30 6 -0.000000096 0.000000773 -0.000000802 31 6 -0.000000277 0.000001303 -0.000000584 32 1 0.000000241 -0.000001007 -0.000001522 33 1 0.000000163 -0.000001115 0.000001097 34 1 0.000000297 -0.000001877 0.000000783 35 1 -0.000000219 0.000001552 -0.000001854 36 1 -0.000000149 0.000001193 -0.000002105 37 1 -0.000000001 0.000000536 -0.000003085 38 1 -0.000000279 0.000001205 0.000001383 39 1 -0.000000418 0.000002238 0.000000615 40 1 0.000000204 -0.000001091 -0.000000245 41 1 -0.000000514 0.000002712 0.000000665 42 1 0.000000295 -0.000002265 0.000002846 43 1 0.000000584 -0.000002888 -0.000001689 44 1 -0.000000328 0.000000930 0.000004732 45 1 0.000000422 -0.000001964 -0.000001634 46 1 -0.000000218 0.000001379 -0.000000537 47 1 0.000000227 -0.000000990 -0.000001340 48 1 -0.000000424 0.000002380 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004732 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 Search for a local minimum. Step number 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= -6.55D-11 DEPred=-6.36D-12 R= 1.03D+01 Trust test= 1.03D+01 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00072 0.00207 0.00279 0.00346 0.00522 Eigenvalues --- 0.00588 0.00976 0.01316 0.01462 0.01498 Eigenvalues --- 0.01799 0.01924 0.01959 0.02054 0.02064 Eigenvalues --- 0.02125 0.02133 0.02161 0.02163 0.02176 Eigenvalues --- 0.02178 0.02192 0.02202 0.02217 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02468 Eigenvalues --- 0.02506 0.02658 0.02776 0.02910 0.03897 Eigenvalues --- 0.04834 0.04951 0.05448 0.05600 0.05687 Eigenvalues --- 0.05748 0.05837 0.06248 0.06624 0.06971 Eigenvalues --- 0.07400 0.08181 0.08483 0.09316 0.12406 Eigenvalues --- 0.14623 0.14722 0.15687 0.15964 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16010 Eigenvalues --- 0.16056 0.16084 0.16164 0.16851 0.17374 Eigenvalues --- 0.17790 0.18882 0.19866 0.21957 0.22237 Eigenvalues --- 0.22712 0.22878 0.23366 0.23876 0.24097 Eigenvalues --- 0.24321 0.24637 0.24803 0.24892 0.25019 Eigenvalues --- 0.25060 0.25787 0.25871 0.26266 0.26809 Eigenvalues --- 0.27754 0.28349 0.29280 0.29656 0.30907 Eigenvalues --- 0.32489 0.32811 0.34090 0.34438 0.34487 Eigenvalues --- 0.34506 0.34552 0.34821 0.34966 0.35312 Eigenvalues --- 0.35395 0.35422 0.35478 0.35505 0.35545 Eigenvalues --- 0.35560 0.35638 0.35735 0.36014 0.36062 Eigenvalues --- 0.36482 0.41337 0.41917 0.42390 0.42476 Eigenvalues --- 0.42913 0.44406 0.45010 0.45652 0.46291 Eigenvalues --- 0.46675 0.46775 0.47354 0.47472 0.47613 Eigenvalues --- 0.47883 0.48778 0.49265 0.50088 0.52096 Eigenvalues --- 0.53218 0.54081 0.55917 0.56909 0.61148 Eigenvalues --- 0.63521 0.66701 1.26405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 64 63 62 61 60 59 58 57 56 55 RFO step: Lambda=-1.36820411D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35540 0.64460 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002304 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 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3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 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 0.000023 0.000004 NO Predicted change in Energy=-1.222413D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720579 2.572126 2 9 0 -3.568668 -1.110793 1.745515 3 9 0 -7.012475 -1.111385 -1.421988 4 8 0 -0.870879 0.268630 -1.268135 5 7 0 -2.116382 2.042200 0.709458 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807982 2.736014 -0.408243 8 7 0 -3.470233 3.763710 0.716457 9 7 0 8.641680 0.969516 -1.663926 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262740 12 6 0 -1.426311 0.804080 1.011948 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805616 -2.526561 -0.929586 15 6 0 0.475067 -1.390087 0.874462 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517896 -0.263992 -1.770260 18 6 0 2.648261 -0.974210 1.063731 19 6 0 -5.305125 -1.117978 0.185328 20 6 0 -4.850769 -0.476836 -2.109093 21 6 0 -3.108929 2.666770 1.363143 22 6 0 2.400800 -1.320531 2.369780 23 6 0 -5.723942 -0.900684 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756351 -0.359978 26 6 0 5.123704 -0.597707 1.256085 27 6 0 4.007702 -0.131761 -0.833826 28 6 0 6.332107 -0.203666 0.705804 29 6 0 5.211381 0.263987 -1.395396 30 6 0 6.383516 0.231321 -0.627073 31 6 0 7.628234 0.638164 -1.199051 32 1 0 -1.532963 -2.012615 1.028647 33 1 0 -0.366516 1.026409 1.160736 34 1 0 -1.844485 0.412604 1.939194 35 1 0 -0.148429 -2.116429 -1.697670 36 1 0 -1.795877 -2.689936 -1.362429 37 1 0 -0.407193 -3.492160 -0.607326 38 1 0 -1.058946 1.225549 -1.330608 39 1 0 -2.811905 0.059105 -2.526914 40 1 0 -5.991245 -1.450700 0.954946 41 1 0 -5.211340 -0.319946 -3.119401 42 1 0 -3.524139 2.297207 2.290471 43 1 0 3.083842 -1.358020 3.206306 44 1 0 -2.663337 4.517490 -1.128051 45 1 0 5.106110 -0.939000 2.285872 46 1 0 3.095987 -0.108489 -1.420079 47 1 0 7.239291 -0.232860 1.299866 48 1 0 5.250640 0.599908 -2.426225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082418 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799543 7 N 5.939302 4.747275 6.551099 2.775889 1.351201 8 N 7.163228 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793709 9.546552 11.068853 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824598 6.104841 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144291 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195173 6.600194 25 C 7.080881 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561801 7.725720 27 C 4.975189 8.063057 11.079255 4.914212 6.679239 28 C 6.080284 9.996461 13.543608 7.483482 8.741905 29 C 6.293189 9.425742 12.301017 6.083593 7.828701 30 C 6.768107 10.318741 13.486561 7.282760 8.792830 31 C 8.193123 11.708969 14.746559 8.507423 10.028523 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894018 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942712 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818531 4.604530 7.068346 3.846455 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871157 3.451583 6.129383 4.880429 2.132232 43 H 2.447697 6.815491 11.109345 6.189218 6.696123 44 H 8.014982 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693290 12.674307 7.057885 7.971012 46 H 4.904183 7.446021 10.158091 3.987647 6.027369 47 H 6.780323 10.852712 14.535925 8.521793 9.646403 48 H 7.116509 9.905055 12.422601 6.238903 8.135461 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672052 12.655915 0.000000 10 C 3.229709 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418834 1.547212 13 C 4.671929 3.426352 4.411307 11.825720 1.535088 14 C 3.025940 5.382493 7.026887 10.100159 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689485 12.924713 2.578071 17 C 5.500980 3.711998 4.733753 12.222444 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237899 5.242118 14.222894 3.868109 20 C 6.836348 4.740659 5.279379 13.577050 3.844191 21 C 6.045944 2.198878 1.323639 12.252372 3.604398 22 C 2.314734 6.472003 7.940530 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693214 8.587763 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703446 4.126699 26 C 3.743443 7.869686 9.652404 4.833095 6.836883 27 C 2.829328 6.498264 8.573073 4.834835 5.608784 28 C 4.877908 8.726046 10.574784 3.510855 7.935330 29 C 4.214541 7.507120 9.595749 3.512382 6.900789 30 C 5.071859 8.568665 10.553635 2.592162 7.968599 31 C 6.466816 9.698894 11.688207 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951404 2.731716 4.162122 9.440845 2.159829 34 H 4.055904 3.303034 3.920211 11.101905 2.194045 35 H 2.795995 5.288000 7.172059 9.316126 2.830288 36 H 4.063476 5.509225 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144213 3.502097 38 H 3.782868 1.921801 4.055495 9.709727 1.934187 39 H 5.274205 3.558436 4.967590 11.522074 2.707974 40 H 7.583499 6.073430 5.796762 15.061156 4.731064 41 H 7.578959 5.317153 5.866984 13.988827 4.713754 42 H 6.398841 3.228127 2.151990 12.861072 4.013757 43 H 3.358569 7.331850 8.682589 7.747654 5.836285 44 H 7.091823 2.103190 2.149762 11.860804 4.960892 45 H 4.107132 8.280620 9.906171 5.634146 7.129240 46 H 2.447841 5.758813 7.916689 5.654756 4.827001 47 H 5.844701 9.673934 11.445822 3.492344 8.914524 48 H 4.843760 7.645872 9.794883 3.495262 7.227378 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702783 8.342753 6.607153 4.731102 27 C 5.219850 5.814737 7.061226 5.377013 4.120818 28 C 7.362437 7.829580 9.446208 7.682280 5.978374 29 C 6.582191 7.081381 8.331001 6.648940 5.506441 30 C 7.544770 8.000489 9.446836 7.705910 6.308196 31 C 8.919257 9.322061 10.745925 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358560 6.879952 8.610873 6.914335 4.862317 46 H 4.565771 5.215238 6.215233 4.616294 3.711689 47 H 8.302440 8.732170 10.430354 8.657485 6.875672 48 H 7.044969 7.512948 8.580089 6.978036 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818476 4.531538 4.997268 22 C 6.660009 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803907 1.470274 9.269670 9.172501 25 C 4.903513 4.348005 7.244142 5.577247 5.081564 26 C 9.130877 9.162280 2.511288 10.496555 10.527542 27 C 8.118187 7.584789 2.481637 9.420193 8.956444 28 C 10.326411 10.156628 3.780551 11.684692 11.534946 29 C 9.439075 8.753260 3.761651 10.724058 10.114596 30 C 10.470787 9.979488 4.273669 11.794275 11.353723 31 C 11.816169 11.197160 5.702636 13.125255 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092856 5.579794 4.996953 36 H 3.363649 3.002813 5.346057 4.145049 3.845477 37 H 4.539225 4.631410 4.297476 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092643 4.389422 5.367628 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948317 6.361014 5.539909 45 H 9.254437 9.554127 2.745158 10.622530 10.893520 46 H 7.355416 6.624973 2.668190 8.612496 7.985071 47 H 11.257837 11.186765 4.656491 12.624895 12.563840 48 H 9.778555 8.835375 4.629256 11.008884 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805594 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631430 7.930231 0.000000 26 C 8.856890 3.029356 11.108789 1.403345 9.055453 27 C 7.956436 3.776030 9.766144 1.402929 7.724509 28 C 9.889623 4.412638 12.213304 2.425529 9.874075 29 C 9.089029 4.958489 11.000638 2.426025 8.664370 30 C 9.999943 5.220287 12.170216 2.803607 9.700675 31 C 11.223491 6.625640 13.440798 4.232594 10.773623 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641716 3.870379 34 H 2.648002 4.605606 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522058 36 H 6.152004 5.780722 4.323226 6.395746 6.579452 37 H 7.008177 4.632921 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427694 4.288523 40 H 5.042612 8.511470 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846249 5.548932 42 H 1.081164 6.942565 5.166383 8.195489 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470717 44 H 3.135245 8.483088 6.222860 8.493047 1.081409 45 H 9.018862 2.733370 11.352799 2.164892 9.444860 46 H 7.345023 4.039228 8.860545 2.146571 7.005578 47 H 10.746976 5.073336 13.203912 3.408825 10.792062 48 H 9.408168 5.900113 11.153544 3.409494 8.755224 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076871 7.519646 8.393289 33 H 5.726199 4.945040 6.825804 6.182882 7.027898 34 H 7.074109 6.498774 8.292026 7.805564 8.620823 35 H 6.231096 4.685996 7.171659 5.872420 7.023134 36 H 7.688604 6.364370 8.747756 7.604499 8.716476 37 H 6.514673 5.552916 7.612927 6.804268 7.744574 38 H 6.945531 5.268776 7.798544 6.343958 7.541464 39 H 8.815688 7.029225 9.702189 8.105272 9.391209 40 H 11.151698 10.242961 12.388792 11.574242 12.588355 41 H 11.226538 9.500000 12.161286 10.580468 11.872501 42 H 9.177999 8.508216 10.291313 9.696850 10.532880 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617034 8.136637 10.323292 8.954046 10.023361 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257870 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499026 4.713880 4.530876 1.776339 37 H 9.054159 2.476453 4.852336 4.878295 1.774386 38 H 8.708009 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796714 6.603376 6.120599 5.557134 42 H 11.802738 4.912387 3.586337 2.548796 6.839654 43 H 6.636522 5.146415 4.666350 5.387865 5.922140 44 H 10.998666 6.969315 4.764617 5.189277 7.117451 45 H 4.581839 6.841825 5.922703 7.089274 6.698144 46 H 4.598653 5.572175 4.465146 5.997043 3.825587 47 H 2.674798 8.955084 7.710604 9.129094 8.192158 48 H 2.675887 8.048521 6.678371 8.332633 6.087629 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593359 6.664916 8.344931 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000832 6.729468 7.468074 9.319554 11.188588 46 H 5.531503 4.937820 4.364760 6.013016 9.487890 47 H 9.734438 8.528137 8.826499 10.758997 13.290943 48 H 7.849085 7.215572 6.434492 8.081290 11.917101 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664047 9.217064 2.261050 10.089226 0.000000 46 H 8.481987 7.961258 4.792172 7.392887 4.297025 47 H 13.211953 11.101079 4.708318 11.248228 2.453834 48 H 10.525192 10.105682 6.344596 8.925455 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798218299 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 3194. Iteration 1 A*A^-1 deviation from orthogonality is 2.97D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 488. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 3380 3025. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000002365 -0.000001668 2 9 0.000000318 -0.000001739 -0.000000372 3 9 -0.000000244 0.000001078 0.000000214 4 8 -0.000000228 0.000001161 0.000000474 5 7 0.000000046 -0.000000659 0.000002264 6 7 0.000000078 -0.000000186 -0.000001158 7 7 -0.000000225 0.000000199 0.000003115 8 7 -0.000000099 -0.000000672 0.000004164 9 7 -0.000000249 0.000001808 -0.000000494 10 6 -0.000000061 0.000000075 0.000000182 11 6 0.000000081 -0.000000276 -0.000001216 12 6 0.000000107 -0.000000907 0.000001082 13 6 -0.000000121 0.000000291 0.000000171 14 6 -0.000000084 0.000000811 -0.000002120 15 6 0.000000126 -0.000000849 -0.000001251 16 6 0.000000137 -0.000000560 -0.000000153 17 6 -0.000000231 0.000001508 0.000000507 18 6 0.000000256 -0.000000930 -0.000001186 19 6 0.000000102 -0.000000349 -0.000000047 20 6 -0.000000345 0.000001791 0.000000426 21 6 0.000000335 -0.000001601 0.000003060 22 6 0.000000419 -0.000002148 -0.000001558 23 6 -0.000000134 0.000000838 0.000000257 24 6 0.000000071 -0.000000359 -0.000001134 25 6 -0.000000091 0.000000238 0.000003895 26 6 0.000000297 -0.000001024 -0.000001335 27 6 -0.000000087 0.000000908 -0.000000749 28 6 0.000000158 -0.000000439 -0.000001316 29 6 -0.000000131 0.000001442 -0.000000469 30 6 -0.000000041 0.000000778 -0.000000795 31 6 -0.000000501 0.000001232 -0.000000478 32 1 0.000000252 -0.000001015 -0.000001539 33 1 0.000000139 -0.000001120 0.000001094 34 1 0.000000336 -0.000001863 0.000000748 35 1 -0.000000214 0.000001550 -0.000001861 36 1 -0.000000139 0.000001188 -0.000002108 37 1 0.000000009 0.000000525 -0.000003087 38 1 -0.000000244 0.000001156 0.000001378 39 1 -0.000000431 0.000002235 0.000000600 40 1 0.000000203 -0.000001085 -0.000000262 41 1 -0.000000519 0.000002713 0.000000646 42 1 0.000000296 -0.000002228 0.000002807 43 1 0.000000578 -0.000002893 -0.000001700 44 1 -0.000000343 0.000000972 0.000004707 45 1 0.000000408 -0.000002001 -0.000001631 46 1 -0.000000245 0.000001402 -0.000000534 47 1 0.000000187 -0.000001020 -0.000001357 48 1 -0.000000443 0.000002391 -0.000000210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004707 RMS 0.000001283 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 0.000000036 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 DE= 2.05D-11 DEPred=-1.22D-11 R=-1.67D+00 Trust test=-1.67D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00251 0.00273 0.00350 0.00513 Eigenvalues --- 0.00576 0.00973 0.01311 0.01471 0.01493 Eigenvalues --- 0.01798 0.01910 0.01961 0.02052 0.02063 Eigenvalues --- 0.02125 0.02134 0.02157 0.02163 0.02176 Eigenvalues --- 0.02178 0.02192 0.02202 0.02215 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02464 Eigenvalues --- 0.02506 0.02660 0.02757 0.02911 0.03887 Eigenvalues --- 0.04803 0.04948 0.05449 0.05597 0.05686 Eigenvalues --- 0.05730 0.05841 0.06231 0.06623 0.06965 Eigenvalues --- 0.07393 0.08136 0.08476 0.09313 0.12315 Eigenvalues --- 0.14317 0.14691 0.15677 0.15964 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16011 Eigenvalues --- 0.16052 0.16082 0.16156 0.16847 0.17350 Eigenvalues --- 0.17763 0.18876 0.19969 0.21955 0.22154 Eigenvalues --- 0.22676 0.22763 0.23362 0.23779 0.24095 Eigenvalues --- 0.24256 0.24644 0.24801 0.24891 0.25017 Eigenvalues --- 0.25060 0.25782 0.25873 0.26203 0.26784 Eigenvalues --- 0.27740 0.28345 0.29291 0.29652 0.30832 Eigenvalues --- 0.32445 0.32808 0.33978 0.34438 0.34487 Eigenvalues --- 0.34497 0.34542 0.34823 0.34925 0.35267 Eigenvalues --- 0.35394 0.35421 0.35473 0.35510 0.35545 Eigenvalues --- 0.35561 0.35635 0.35733 0.35998 0.36039 Eigenvalues --- 0.36406 0.41343 0.41946 0.42318 0.42412 Eigenvalues --- 0.42909 0.44233 0.44989 0.45650 0.46294 Eigenvalues --- 0.46671 0.46707 0.47324 0.47468 0.47607 Eigenvalues --- 0.47820 0.48807 0.49279 0.50088 0.52149 Eigenvalues --- 0.53205 0.53973 0.55891 0.56890 0.61133 Eigenvalues --- 0.63502 0.66707 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 65 64 63 62 61 60 59 58 57 56 RFO step: Lambda=-1.51746183D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54861 0.45139 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 0.00000 -0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 0.00000 -0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19240 0.00000 -0.00000 0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 -0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 -0.00000 0.00000 0.00000 2.04159 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 -0.00000 0.00000 2.05508 A44 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 0.00000 2.07635 A47 2.20689 0.00000 -0.00000 0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 -0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 -0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 -0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 -0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 0.00000 -0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 -0.00000 0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 -0.00000 0.00000 -0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 -0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 -0.00000 0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 -0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 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0.00544 D25 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 -0.00000 -0.00000 0.00000 0.00000 1.25266 D32 -2.98202 0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 -0.00000 -0.00000 0.00000 0.00000 -0.81757 D35 1.23094 0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 -0.00000 -0.00000 0.00000 0.00000 1.18052 D37 -2.93432 -0.00000 -0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 0.00000 -0.00000 0.00000 0.00000 -0.88582 D39 1.16051 -0.00000 -0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 0.00000 -0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 0.00000 -0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 -0.00000 -0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 -0.00000 -0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 -0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 -0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 -0.00000 -0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 -0.00000 -0.00000 -0.00000 1.13228 D48 -3.09425 -0.00000 -0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 -0.00000 0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 0.00000 -0.00000 0.00000 0.00000 1.12909 D51 -2.00633 0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 -0.00000 -0.00000 0.00000 0.00000 -0.98340 D53 2.16437 -0.00000 -0.00000 0.00000 0.00000 2.16437 D54 1.12674 0.00000 -0.00000 0.00000 0.00000 1.12674 D55 -0.97580 0.00000 -0.00000 0.00000 0.00000 -0.97580 D56 -3.06491 0.00000 -0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 -0.00000 -0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 -0.00000 0.00000 0.00000 3.10985 D59 1.02073 -0.00000 -0.00000 0.00000 0.00000 1.02073 D60 -3.11796 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D89 -3.05097 0.00000 0.00002 0.00000 0.00002 -3.05095 D90 0.09122 0.00000 0.00002 0.00000 0.00002 0.09124 D91 0.09487 0.00000 0.00002 0.00000 0.00002 0.09489 D92 -3.04612 0.00000 0.00002 0.00000 0.00002 -3.04610 D93 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13678 D102 0.01185 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13762 -0.00000 -0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D111 3.13250 0.00000 -0.00000 0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 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=-5.675996D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720581 2.572127 2 9 0 -3.568668 -1.110789 1.745518 3 9 0 -7.012476 -1.111386 -1.421984 4 8 0 -0.870878 0.268625 -1.268137 5 7 0 -2.116379 2.042200 0.709452 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807979 2.736012 -0.408251 8 7 0 -3.470228 3.763713 0.716447 9 7 0 8.641676 0.969527 -1.663923 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888938 -1.569575 0.262742 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036610 -0.461810 -0.473751 14 6 0 -0.805618 -2.526565 -0.929581 15 6 0 0.475066 -1.390089 0.874464 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263996 -1.770260 18 6 0 2.648261 -0.974211 1.063732 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850770 -0.476840 -2.109092 21 6 0 -3.108924 2.666774 1.363136 22 6 0 2.400800 -1.320533 2.369781 23 6 0 -5.723943 -0.900685 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650078 3.756349 -0.359988 26 6 0 5.123706 -0.597727 1.256079 27 6 0 4.007696 -0.131739 -0.833818 28 6 0 6.332109 -0.203683 0.705799 29 6 0 5.211375 0.264012 -1.395387 30 6 0 6.383513 0.231326 -0.627071 31 6 0 7.628231 0.638172 -1.199048 32 1 0 -1.532964 -2.012614 1.028650 33 1 0 -0.366514 1.026409 1.160733 34 1 0 -1.844484 0.412608 1.939192 35 1 0 -0.148430 -2.116435 -1.697667 36 1 0 -1.795878 -2.689941 -1.362425 37 1 0 -0.407195 -3.492164 -0.607319 38 1 0 -1.058945 1.225544 -1.330613 39 1 0 -2.811905 0.059098 -2.526914 40 1 0 -5.991245 -1.450696 0.954950 41 1 0 -5.211341 -0.319953 -3.119400 42 1 0 -3.524135 2.297214 2.290466 43 1 0 3.083842 -1.358020 3.206307 44 1 0 -2.663331 4.517486 -1.128063 45 1 0 5.106116 -0.939039 2.285861 46 1 0 3.095979 -0.108453 -1.420066 47 1 0 7.239296 -0.232893 1.299855 48 1 0 5.250631 0.599950 -2.426211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082421 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799541 7 N 5.939305 4.747275 6.551100 2.775889 1.351201 8 N 7.163232 4.982915 6.394294 4.786526 2.190105 9 N 9.353916 12.846965 15.793708 9.546549 11.068843 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144293 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135700 5.195172 6.600191 25 C 7.080885 5.382006 6.622175 4.019268 2.089699 26 C 4.705557 8.721247 12.438761 6.561804 7.725727 27 C 4.975188 8.063053 11.079253 4.914206 6.679221 28 C 6.080283 9.996462 13.543609 7.483483 8.741908 29 C 6.293189 9.425737 12.301015 6.083586 7.828683 30 C 6.768106 10.318739 13.486560 7.282757 8.792823 31 C 8.193123 11.708966 14.746557 8.507420 10.028514 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528821 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818528 4.604531 7.068346 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871161 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014986 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693294 12.674309 7.057890 7.971029 46 H 4.904183 7.446014 10.158088 3.987634 6.027341 47 H 6.780323 10.852714 14.535926 8.521797 9.646413 48 H 7.116508 9.905049 12.422598 6.238893 8.135435 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672041 12.655902 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427959 3.608926 10.418827 1.547212 13 C 4.671928 3.426352 4.411307 11.825718 1.535088 14 C 3.025941 5.382492 7.026887 10.100162 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689487 12.924710 2.578071 17 C 5.500980 3.711999 4.733754 12.222442 2.548138 18 C 1.377212 5.982521 7.746253 6.865802 4.440608 19 C 6.852289 5.237899 5.242119 14.222892 3.868109 20 C 6.836348 4.740660 5.279380 13.577048 3.844191 21 C 6.045941 2.198878 1.323639 12.252360 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397070 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693211 8.587758 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703433 4.126699 26 C 3.743443 7.869693 9.652412 4.833095 6.836885 27 C 2.829329 6.498245 8.573052 4.834835 5.608777 28 C 4.877907 8.726050 10.574788 3.510855 7.935332 29 C 4.214541 7.507100 9.595727 3.512382 6.900783 30 C 5.071859 8.568657 10.553625 2.592162 7.968597 31 C 6.466815 9.698884 11.688195 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440837 2.159829 34 H 4.055902 3.303033 3.920211 11.101898 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983895 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144218 3.502097 38 H 3.782866 1.921800 4.055495 9.709721 1.934187 39 H 5.274205 3.558436 4.967590 11.522072 2.707974 40 H 7.583498 6.073430 5.796764 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398838 3.228127 2.151990 12.861061 4.013758 43 H 3.358569 7.331851 8.682591 7.747653 5.836286 44 H 7.091820 2.103190 2.149762 11.860791 4.960892 45 H 4.107130 8.280637 9.906191 5.634146 7.129245 46 H 2.447843 5.758780 7.916655 5.654755 4.826991 47 H 5.844700 9.673944 11.445834 3.492344 8.914527 48 H 4.843761 7.645842 9.794849 3.495262 7.227369 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702788 8.342754 6.607148 4.731102 27 C 5.219851 5.814724 7.061222 5.377021 4.120819 28 C 7.362437 7.829583 9.446209 7.682278 5.978374 29 C 6.582192 7.081368 8.330996 6.648947 5.506441 30 C 7.544770 8.000484 9.446834 7.705912 6.308196 31 C 8.919257 9.322055 10.745923 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737250 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358558 6.879964 8.610877 6.914326 4.862316 46 H 4.565773 5.215216 6.215226 4.616308 3.711690 47 H 8.302439 8.732177 10.430356 8.657480 6.875672 48 H 7.044971 7.512930 8.580082 6.978047 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577248 5.081565 26 C 9.130879 9.162281 2.511288 10.496556 10.527543 27 C 8.118182 7.584785 2.481637 9.420190 8.956441 28 C 10.326412 10.156629 3.780551 11.684692 11.534947 29 C 9.439070 8.753257 3.761651 10.724054 10.114593 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092856 5.579795 4.996954 36 H 3.363650 3.002812 5.346057 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539910 45 H 9.254441 9.554130 2.745158 10.622532 10.893522 46 H 7.355410 6.624966 2.668191 8.612490 7.985066 47 H 11.257839 11.186767 4.656491 12.624897 12.563842 48 H 9.778548 8.835369 4.629256 11.008879 10.163579 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631431 7.930227 0.000000 26 C 8.856897 3.029356 11.108790 1.403345 9.055461 27 C 7.956417 3.776029 9.766142 1.402929 7.724488 28 C 9.889627 4.412638 12.213305 2.425529 9.874080 29 C 9.089010 4.958488 11.000635 2.426025 8.664348 30 C 9.999935 5.220286 12.170215 2.803607 9.700665 31 C 11.223480 6.625639 13.440796 4.232593 10.773611 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641712 3.870379 34 H 2.648002 4.605607 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735767 4.895352 6.522057 36 H 6.152005 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669678 5.131058 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042614 8.511470 2.162420 9.983784 6.325012 41 H 5.782199 9.438059 2.144950 9.846249 5.548934 42 H 1.081164 6.942567 5.166385 8.195485 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222861 8.493042 1.081409 45 H 9.018880 2.733371 11.352801 2.164892 9.444879 46 H 7.344993 4.039227 8.860540 2.146571 7.005543 47 H 10.746987 5.073336 13.203913 3.408825 10.792073 48 H 9.408139 5.900112 11.153540 3.409494 8.755190 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726205 4.945024 6.825807 6.182867 7.027892 34 H 7.074114 6.498763 8.292029 7.805552 8.620818 35 H 6.231092 4.686004 7.171656 5.872428 7.023136 36 H 7.688600 6.364377 8.747754 7.604506 8.716478 37 H 6.514667 5.552929 7.612923 6.804281 7.744578 38 H 6.945535 5.268764 7.798547 6.343946 7.541460 39 H 8.815690 7.029222 9.702190 8.105268 9.391208 40 H 11.151699 10.242957 12.388792 11.574239 12.588353 41 H 11.226539 9.499998 12.161287 10.580465 11.872500 42 H 9.178006 8.508199 10.291316 9.696832 10.532872 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617042 8.136614 10.323296 8.954022 10.023351 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344773 3.257870 0.000000 34 H 9.981571 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530877 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483186 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494158 6.149471 4.651480 6.451207 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802728 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666351 5.387866 5.922139 44 H 10.998653 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841822 5.922718 7.089286 6.698134 46 H 4.598652 5.572178 4.465120 5.997024 3.825604 47 H 2.674798 8.955083 7.710612 9.129100 8.192152 48 H 2.675887 8.048523 6.678350 8.332617 6.087642 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950460 6.147349 6.059179 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000823 6.729453 7.468084 9.319557 11.188590 46 H 5.531516 4.937842 4.364738 6.013009 9.487885 47 H 9.734433 8.528129 8.826505 10.758999 13.290945 48 H 7.849096 7.215591 6.434473 8.081284 11.917096 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818814 4.166165 9.291843 0.000000 45 H 11.664049 9.217081 2.261052 10.089245 0.000000 46 H 8.481983 7.961230 4.792170 7.392850 4.297024 47 H 13.211955 11.101089 4.708318 11.248240 2.453834 48 H 10.525188 10.105655 6.344594 8.925418 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799411401 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.33D-15 for 3322. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2260 2091. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 3322. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3327 556. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000464 -0.000002380 -0.000001596 2 9 0.000000333 -0.000001756 -0.000000318 3 9 -0.000000171 0.000001088 0.000000236 4 8 -0.000000207 0.000001098 0.000000483 5 7 0.000000093 -0.000000780 0.000002337 6 7 0.000000025 -0.000000201 -0.000001089 7 7 -0.000000116 0.000000388 0.000002790 8 7 0.000000084 -0.000000879 0.000004125 9 7 -0.000000335 0.000001777 -0.000000457 10 6 0.000000022 0.000000056 0.000000107 11 6 0.000000112 -0.000000303 -0.000001218 12 6 0.000000181 -0.000001078 0.000001057 13 6 -0.000000018 0.000000353 0.000000159 14 6 -0.000000080 0.000000821 -0.000002125 15 6 0.000000262 -0.000000785 -0.000001348 16 6 0.000000100 -0.000000580 -0.000000027 17 6 -0.000000344 0.000001517 0.000000353 18 6 0.000000194 -0.000000912 -0.000001305 19 6 0.000000011 -0.000000359 -0.000000094 20 6 -0.000000322 0.000001787 0.000000474 21 6 -0.000000010 -0.000001212 0.000003105 22 6 0.000000436 -0.000002153 -0.000001542 23 6 -0.000000175 0.000000846 0.000000185 24 6 0.000000110 -0.000000365 -0.000001087 25 6 -0.000000221 0.000000222 0.000004096 26 6 0.000000216 -0.000001025 -0.000001328 27 6 -0.000000151 0.000000873 -0.000000717 28 6 0.000000101 -0.000000490 -0.000001134 29 6 -0.000000267 0.000001427 -0.000000561 30 6 -0.000000108 0.000000757 -0.000000778 31 6 -0.000000142 0.000001351 -0.000000641 32 1 0.000000226 -0.000001021 -0.000001516 33 1 0.000000183 -0.000001098 0.000001094 34 1 0.000000293 -0.000001878 0.000000796 35 1 -0.000000221 0.000001550 -0.000001850 36 1 -0.000000151 0.000001186 -0.000002111 37 1 0.000000003 0.000000535 -0.000003086 38 1 -0.000000283 0.000001199 0.000001416 39 1 -0.000000420 0.000002238 0.000000615 40 1 0.000000212 -0.000001089 -0.000000247 41 1 -0.000000507 0.000002711 0.000000672 42 1 0.000000327 -0.000002261 0.000002803 43 1 0.000000589 -0.000002899 -0.000001681 44 1 -0.000000319 0.000000923 0.000004727 45 1 0.000000412 -0.000001970 -0.000001641 46 1 -0.000000231 0.000001380 -0.000000540 47 1 0.000000235 -0.000000993 -0.000001336 48 1 -0.000000422 0.000002381 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004727 RMS 0.000001282 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 0.000000024 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= 1.32D-11 DEPred=-5.68D-12 R=-2.32D+00 Trust test=-2.32D+00 RLast= 3.69D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00209 0.00275 0.00346 0.00521 Eigenvalues --- 0.00589 0.00976 0.01311 0.01465 0.01497 Eigenvalues --- 0.01798 0.01926 0.01961 0.02055 0.02064 Eigenvalues --- 0.02125 0.02133 0.02162 0.02163 0.02176 Eigenvalues --- 0.02178 0.02193 0.02202 0.02217 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02467 Eigenvalues --- 0.02506 0.02660 0.02770 0.02908 0.03898 Eigenvalues --- 0.04841 0.04952 0.05448 0.05600 0.05687 Eigenvalues --- 0.05749 0.05835 0.06242 0.06621 0.06974 Eigenvalues --- 0.07403 0.08198 0.08485 0.09318 0.12414 Eigenvalues --- 0.14641 0.14730 0.15697 0.15964 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16011 Eigenvalues --- 0.16058 0.16084 0.16161 0.16858 0.17381 Eigenvalues --- 0.17783 0.18877 0.19843 0.21956 0.22227 Eigenvalues --- 0.22716 0.22893 0.23364 0.23896 0.24087 Eigenvalues --- 0.24318 0.24646 0.24794 0.24889 0.25015 Eigenvalues --- 0.25061 0.25786 0.25872 0.26253 0.26803 Eigenvalues --- 0.27773 0.28349 0.29298 0.29658 0.30923 Eigenvalues --- 0.32517 0.32796 0.33977 0.34438 0.34487 Eigenvalues --- 0.34507 0.34555 0.34822 0.34990 0.35346 Eigenvalues --- 0.35395 0.35422 0.35477 0.35504 0.35545 Eigenvalues --- 0.35561 0.35637 0.35744 0.36016 0.36058 Eigenvalues --- 0.36466 0.41367 0.42014 0.42408 0.42490 Eigenvalues --- 0.42913 0.44413 0.45042 0.45647 0.46294 Eigenvalues --- 0.46673 0.46747 0.47333 0.47463 0.47609 Eigenvalues --- 0.47868 0.48775 0.49274 0.50105 0.52201 Eigenvalues --- 0.53219 0.54102 0.55916 0.56934 0.61134 Eigenvalues --- 0.63552 0.66620 1.26452 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 66 65 64 63 62 61 60 59 58 57 RFO step: Lambda=-6.94517890D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.58735 0.41265 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 0.00000 -0.00000 1.87239 A21 1.94730 0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 0.00000 1.92419 A31 1.93104 0.00000 -0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 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=-1.786737D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720580 2.572127 2 9 0 -3.568669 -1.110791 1.745516 3 9 0 -7.012475 -1.111385 -1.421986 4 8 0 -0.870878 0.268627 -1.268136 5 7 0 -2.116381 2.042200 0.709454 6 7 0 1.546304 -1.023602 0.239132 7 7 0 -1.807980 2.736013 -0.408248 8 7 0 -3.470231 3.763711 0.716451 9 7 0 8.641677 0.969522 -1.663925 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888937 -1.569574 0.262741 12 6 0 -1.426310 0.804080 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805617 -2.526563 -0.929583 15 6 0 0.475066 -1.390088 0.874463 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517896 -0.263995 -1.770260 18 6 0 2.648261 -0.974210 1.063731 19 6 0 -5.305125 -1.117977 0.185330 20 6 0 -4.850769 -0.476838 -2.109093 21 6 0 -3.108927 2.666772 1.363138 22 6 0 2.400800 -1.320531 2.369781 23 6 0 -5.723942 -0.900684 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650081 3.756350 -0.359983 26 6 0 5.123705 -0.597719 1.256081 27 6 0 4.007699 -0.131748 -0.833822 28 6 0 6.332108 -0.203677 0.705800 29 6 0 5.211378 0.264002 -1.395391 30 6 0 6.383514 0.231324 -0.627072 31 6 0 7.628232 0.638168 -1.199050 32 1 0 -1.532964 -2.012614 1.028649 33 1 0 -0.366515 1.026409 1.160735 34 1 0 -1.844485 0.412606 1.939193 35 1 0 -0.148429 -2.116432 -1.697668 36 1 0 -1.795877 -2.689939 -1.362426 37 1 0 -0.407194 -3.492162 -0.607322 38 1 0 -1.058945 1.225546 -1.330610 39 1 0 -2.811905 0.059101 -2.526914 40 1 0 -5.991245 -1.450698 0.954948 41 1 0 -5.211340 -0.319950 -3.119401 42 1 0 -3.524137 2.297210 2.290468 43 1 0 3.083842 -1.358020 3.206306 44 1 0 -2.663334 4.517488 -1.128058 45 1 0 5.106114 -0.939023 2.285865 46 1 0 3.095982 -0.108468 -1.420072 47 1 0 7.239294 -0.232880 1.299859 48 1 0 5.250635 0.599932 -2.426217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082419 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799542 7 N 5.939303 4.747275 6.551100 2.775889 1.351201 8 N 7.163231 4.982914 6.394292 4.786526 2.190105 9 N 9.353916 12.846966 15.793708 9.546550 11.068847 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135700 5.195173 6.600193 25 C 7.080883 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721247 12.438761 6.561803 7.725724 27 C 4.975189 8.063055 11.079254 4.914208 6.679229 28 C 6.080283 9.996462 13.543608 7.483483 8.741907 29 C 6.293189 9.425739 12.301015 6.083589 7.828691 30 C 6.768107 10.318740 13.486560 7.282758 8.792826 31 C 8.193123 11.708967 14.746557 8.507421 10.028518 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942712 2.528822 5.192427 36 H 4.784362 3.910985 5.450530 3.101230 5.175766 37 H 3.818529 4.604531 7.068346 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871160 3.451583 6.129383 4.880429 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014984 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693293 12.674308 7.057888 7.971022 46 H 4.904183 7.446017 10.158089 3.987640 6.027353 47 H 6.780323 10.852713 14.535926 8.521795 9.646409 48 H 7.116508 9.905052 12.422599 6.238897 8.135447 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672046 12.655908 0.000000 10 C 3.229709 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418830 1.547212 13 C 4.671928 3.426352 4.411307 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100161 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689486 12.924711 2.578071 17 C 5.500980 3.711999 4.733753 12.222442 2.548138 18 C 1.377212 5.982522 7.746254 6.865802 4.440608 19 C 6.852290 5.237899 5.242118 14.222893 3.868109 20 C 6.836348 4.740659 5.279379 13.577049 3.844191 21 C 6.045943 2.198878 1.323639 12.252366 3.604398 22 C 2.314734 6.472003 7.940531 7.775839 4.816676 23 C 7.397071 5.391269 5.495946 14.497083 4.333354 24 C 2.453501 6.693212 8.587761 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703439 4.126699 26 C 3.743443 7.869690 9.652410 4.833095 6.836884 27 C 2.829328 6.498253 8.573061 4.834835 5.608780 28 C 4.877908 8.726049 10.574788 3.510855 7.935331 29 C 4.214541 7.507109 9.595737 3.512382 6.900786 30 C 5.071859 8.568660 10.553630 2.592162 7.968598 31 C 6.466815 9.698888 11.688201 1.163175 9.285935 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440841 2.159829 34 H 4.055903 3.303034 3.920211 11.101901 2.194045 35 H 2.795995 5.288000 7.172058 9.316127 2.830288 36 H 4.063476 5.509225 6.983895 11.064588 2.767392 37 H 3.259820 6.386861 7.986380 10.144215 3.502097 38 H 3.782867 1.921801 4.055495 9.709723 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073430 5.796762 15.061155 4.731064 41 H 7.578959 5.317153 5.866985 13.988826 4.713754 42 H 6.398839 3.228127 2.151990 12.861066 4.013758 43 H 3.358569 7.331851 8.682591 7.747654 5.836285 44 H 7.091822 2.103190 2.149762 11.860797 4.960892 45 H 4.107131 8.280630 9.906183 5.634146 7.129243 46 H 2.447842 5.758794 7.916669 5.654755 4.826995 47 H 5.844700 9.673940 11.445830 3.492344 8.914526 48 H 4.843761 7.645855 9.794864 3.495262 7.227372 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564978 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702786 8.342754 6.607150 4.731102 27 C 5.219851 5.814730 7.061224 5.377018 4.120819 28 C 7.362437 7.829582 9.446209 7.682279 5.978374 29 C 6.582192 7.081374 8.330998 6.648944 5.506441 30 C 7.544770 8.000486 9.446835 7.705911 6.308196 31 C 8.919256 9.322058 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358559 6.879959 8.610875 6.914330 4.862316 46 H 4.565772 5.215226 6.215229 4.616302 3.711690 47 H 8.302440 8.732174 10.430355 8.657482 6.875672 48 H 7.044970 7.512938 8.580085 6.978042 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997268 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244142 5.577247 5.081564 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118184 7.584786 2.481637 9.420191 8.956442 28 C 10.326412 10.156628 3.780551 11.684692 11.534947 29 C 9.439072 8.753258 3.761651 10.724056 10.114594 30 C 10.470786 9.979487 4.273669 11.794274 11.353722 31 C 11.816167 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560350 3.845790 4.092856 5.579794 4.996953 36 H 3.363649 3.002813 5.346057 4.145049 3.845477 37 H 4.539225 4.631410 4.297476 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389422 5.367628 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790819 4.899518 7.948316 6.361014 5.539909 45 H 9.254439 9.554128 2.745158 10.622531 10.893521 46 H 7.355412 6.624969 2.668191 8.612492 7.985068 47 H 11.257838 11.186766 4.656491 12.624896 12.563841 48 H 9.778551 8.835371 4.629256 11.008881 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805592 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631430 7.930229 0.000000 26 C 8.856895 3.029356 11.108790 1.403345 9.055458 27 C 7.956426 3.776029 9.766143 1.402929 7.724497 28 C 9.889626 4.412638 12.213304 2.425529 9.874079 29 C 9.089018 4.958488 11.000636 2.426025 8.664358 30 C 9.999939 5.220286 12.170215 2.803607 9.700670 31 C 11.223486 6.625639 13.440796 4.232593 10.773617 32 H 4.948959 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641714 3.870379 34 H 2.648002 4.605607 5.111624 6.043719 4.137127 35 H 6.404071 4.865816 5.735766 4.895352 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143056 39 H 4.692620 7.283769 3.373841 7.427694 4.288523 40 H 5.042612 8.511470 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942567 5.166383 8.195487 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222860 8.493044 1.081409 45 H 9.018874 2.733370 11.352800 2.164892 9.444872 46 H 7.345006 4.039227 8.860542 2.146571 7.005558 47 H 10.746983 5.073336 13.203913 3.408825 10.792069 48 H 9.408151 5.900113 11.153541 3.409494 8.755204 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726203 4.945031 6.825806 6.182874 7.027895 34 H 7.074113 6.498768 8.292028 7.805558 8.620821 35 H 6.231094 4.686001 7.171657 5.872424 7.023135 36 H 7.688601 6.364374 8.747755 7.604503 8.716477 37 H 6.514669 5.552923 7.612924 6.804275 7.744576 38 H 6.945533 5.268769 7.798546 6.343951 7.541462 39 H 8.815689 7.029223 9.702189 8.105269 9.391208 40 H 11.151698 10.242959 12.388792 11.574241 12.588354 41 H 11.226538 9.499999 12.161286 10.580466 11.872500 42 H 9.178004 8.508207 10.291316 9.696840 10.532877 43 H 2.922752 4.322024 4.258670 5.322873 5.301758 44 H 9.617039 8.136624 10.323295 8.954033 10.023356 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344777 3.257870 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499027 4.713879 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017694 5.796714 6.603376 6.120599 5.557134 42 H 11.802733 4.912387 3.586337 2.548796 6.839654 43 H 6.636521 5.146415 4.666351 5.387866 5.922139 44 H 10.998659 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841823 5.922712 7.089281 6.698138 46 H 4.598652 5.572177 4.465131 5.997032 3.825597 47 H 2.674798 8.955083 7.710609 9.129098 8.192154 48 H 2.675887 8.048522 6.678359 8.332624 6.087636 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593358 6.664917 8.344931 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000826 6.729459 7.468080 9.319556 11.188590 46 H 5.531511 4.937833 4.364747 6.013012 9.487887 47 H 9.734435 8.528132 8.826502 10.758998 13.290944 48 H 7.849091 7.215583 6.434481 8.081286 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664048 9.217075 2.261051 10.089237 0.000000 46 H 8.481984 7.961242 4.792171 7.392866 4.297025 47 H 13.211954 11.101086 4.708318 11.248236 2.453834 48 H 10.525189 10.105667 6.344595 8.925434 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799006302 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 629. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 629. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 3049 2007. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.68D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000439 -0.000002407 -0.000001597 2 9 0.000000346 -0.000001756 -0.000000286 3 9 -0.000000121 0.000001097 0.000000256 4 8 -0.000000198 0.000001061 0.000000477 5 7 0.000000121 -0.000000934 0.000002460 6 7 0.000000007 -0.000000220 -0.000001063 7 7 -0.000000029 0.000000523 0.000002535 8 7 0.000000238 -0.000001011 0.000004090 9 7 -0.000000299 0.000001793 -0.000000472 10 6 0.000000075 0.000000033 0.000000082 11 6 0.000000121 -0.000000300 -0.000001210 12 6 0.000000233 -0.000001199 0.000001050 13 6 0.000000045 0.000000394 0.000000163 14 6 -0.000000068 0.000000835 -0.000002121 15 6 0.000000297 -0.000000755 -0.000001374 16 6 0.000000041 -0.000000611 0.000000032 17 6 -0.000000415 0.000001518 0.000000260 18 6 0.000000138 -0.000000917 -0.000001385 19 6 -0.000000017 -0.000000355 -0.000000113 20 6 -0.000000324 0.000001776 0.000000512 21 6 -0.000000240 -0.000000911 0.000003102 22 6 0.000000456 -0.000002142 -0.000001499 23 6 -0.000000199 0.000000853 0.000000130 24 6 0.000000133 -0.000000363 -0.000001077 25 6 -0.000000362 0.000000230 0.000004248 26 6 0.000000264 -0.000001031 -0.000001324 27 6 -0.000000138 0.000000893 -0.000000747 28 6 0.000000123 -0.000000461 -0.000001253 29 6 -0.000000154 0.000001444 -0.000000501 30 6 -0.000000047 0.000000781 -0.000000807 31 6 -0.000000363 0.000001276 -0.000000540 32 1 0.000000206 -0.000001020 -0.000001511 33 1 0.000000201 -0.000001073 0.000001094 34 1 0.000000270 -0.000001880 0.000000820 35 1 -0.000000225 0.000001548 -0.000001847 36 1 -0.000000159 0.000001187 -0.000002113 37 1 0.000000001 0.000000539 -0.000003084 38 1 -0.000000294 0.000001233 0.000001424 39 1 -0.000000408 0.000002236 0.000000623 40 1 0.000000214 -0.000001087 -0.000000244 41 1 -0.000000499 0.000002708 0.000000685 42 1 0.000000353 -0.000002294 0.000002803 43 1 0.000000600 -0.000002896 -0.000001665 44 1 -0.000000295 0.000000882 0.000004735 45 1 0.000000408 -0.000001992 -0.000001645 46 1 -0.000000243 0.000001396 -0.000000530 47 1 0.000000213 -0.000001014 -0.000001345 48 1 -0.000000442 0.000002392 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004735 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000316 RMS 0.000000048 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= -2.55D-11 DEPred=-1.79D-12 R= 1.43D+01 Trust test= 1.43D+01 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00253 0.00273 0.00351 0.00508 Eigenvalues --- 0.00576 0.00974 0.01308 0.01468 0.01495 Eigenvalues --- 0.01798 0.01914 0.01959 0.02053 0.02064 Eigenvalues --- 0.02125 0.02134 0.02158 0.02163 0.02176 Eigenvalues --- 0.02178 0.02192 0.02202 0.02216 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02465 Eigenvalues --- 0.02506 0.02663 0.02757 0.02910 0.03885 Eigenvalues --- 0.04809 0.04949 0.05447 0.05598 0.05686 Eigenvalues --- 0.05734 0.05839 0.06235 0.06621 0.06961 Eigenvalues --- 0.07393 0.08148 0.08476 0.09315 0.12321 Eigenvalues --- 0.14354 0.14701 0.15654 0.15965 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16066 0.16091 0.16157 0.16845 0.17394 Eigenvalues --- 0.17763 0.18873 0.19922 0.21951 0.22156 Eigenvalues --- 0.22708 0.22757 0.23363 0.23796 0.24090 Eigenvalues --- 0.24276 0.24649 0.24811 0.24893 0.25019 Eigenvalues --- 0.25058 0.25779 0.25872 0.26182 0.26786 Eigenvalues --- 0.27754 0.28313 0.29301 0.29645 0.30862 Eigenvalues --- 0.32473 0.32823 0.33920 0.34438 0.34484 Eigenvalues --- 0.34508 0.34547 0.34823 0.34956 0.35290 Eigenvalues --- 0.35394 0.35421 0.35475 0.35510 0.35538 Eigenvalues --- 0.35561 0.35635 0.35745 0.36009 0.36047 Eigenvalues --- 0.36502 0.41367 0.41986 0.42374 0.42462 Eigenvalues --- 0.42910 0.44218 0.45083 0.45646 0.46300 Eigenvalues --- 0.46674 0.46777 0.47311 0.47494 0.47606 Eigenvalues --- 0.47846 0.48736 0.49338 0.50086 0.52192 Eigenvalues --- 0.53208 0.54209 0.55905 0.56905 0.61165 Eigenvalues --- 0.63536 0.66810 1.26386 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 67 66 65 64 63 62 61 60 59 58 RFO step: Lambda=-1.55463612D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.75918873D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003448 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 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-0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-6.808155D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720582 2.572133 2 9 0 -3.568668 -1.110776 1.745524 3 9 0 -7.012478 -1.111386 -1.421975 4 8 0 -0.870878 0.268613 -1.268142 5 7 0 -2.116372 2.042202 0.709438 6 7 0 1.546301 -1.023605 0.239136 7 7 0 -1.807971 2.736007 -0.408269 8 7 0 -3.470219 3.763716 0.716423 9 7 0 8.641668 0.969551 -1.663915 10 6 0 -1.557699 -0.217219 -0.142855 11 6 0 -0.888939 -1.569578 0.262749 12 6 0 -1.426304 0.804082 1.011937 13 6 0 -3.036610 -0.461813 -0.473749 14 6 0 -0.805621 -2.526575 -0.929569 15 6 0 0.475065 -1.390091 0.874469 16 6 0 -3.968622 -0.892775 0.471575 17 6 0 -3.517897 -0.264008 -1.770259 18 6 0 2.648260 -0.974214 1.063734 19 6 0 -5.305126 -1.117969 0.185339 20 6 0 -4.850771 -0.476851 -2.109089 21 6 0 -3.108917 2.666781 1.363118 22 6 0 2.400801 -1.320534 2.369784 23 6 0 -5.723944 -0.900686 -1.119194 24 6 0 3.942809 -0.566295 0.498535 25 6 0 -2.650070 3.756346 -0.360011 26 6 0 5.123713 -0.597778 1.256064 27 6 0 4.007684 -0.131685 -0.833799 28 6 0 6.332115 -0.203728 0.705785 29 6 0 5.211361 0.264073 -1.395366 30 6 0 6.383508 0.231338 -0.627066 31 6 0 7.628224 0.638190 -1.199042 32 1 0 -1.532967 -2.012612 1.028659 33 1 0 -0.366509 1.026410 1.160722 34 1 0 -1.844479 0.412616 1.939188 35 1 0 -0.148432 -2.116450 -1.697657 36 1 0 -1.795881 -2.689952 -1.362412 37 1 0 -0.407199 -3.492173 -0.607302 38 1 0 -1.058942 1.225532 -1.330622 39 1 0 -2.811905 0.059080 -2.526917 40 1 0 -5.991247 -1.450683 0.954960 41 1 0 -5.211342 -0.319969 -3.119399 42 1 0 -3.524128 2.297226 2.290450 43 1 0 3.083844 -1.358016 3.206310 44 1 0 -2.663322 4.517478 -1.128091 45 1 0 5.106131 -0.939138 2.285830 46 1 0 3.095959 -0.108360 -1.420034 47 1 0 7.239309 -0.232977 1.299828 48 1 0 5.250608 0.600054 -2.426176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436906 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617833 4.273519 6.296611 0.000000 5 N 5.082426 3.622693 6.201604 2.933888 0.000000 6 N 2.562503 5.332890 8.718927 3.128013 4.799535 7 N 5.939311 4.747275 6.551101 2.775889 1.351202 8 N 7.163238 4.982912 6.394292 4.786525 2.190105 9 N 9.353915 12.846958 15.793705 9.546542 11.068822 10 C 3.866019 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096784 6.367571 2.392258 3.840714 12 C 3.678915 2.965561 6.387354 2.407070 1.449359 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098176 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836748 3.025498 4.303884 16 C 5.228887 1.352935 3.591432 3.737841 3.478721 17 C 6.258854 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255692 9.976343 4.400748 5.650311 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665475 21 C 5.965243 3.824596 6.104840 4.205182 1.342588 22 C 1.712817 6.005686 10.150419 5.144295 5.871082 23 C 7.495347 3.591095 1.340295 4.994166 5.001906 24 C 3.980067 7.633723 11.135699 5.195170 6.600183 25 C 7.080890 5.382005 6.622174 4.019267 2.089699 26 C 4.705556 8.721252 12.438763 6.561811 7.725745 27 C 4.975187 8.063041 11.079247 4.914189 6.679179 28 C 6.080283 9.996464 13.543609 7.483488 8.741919 29 C 6.293188 9.425726 12.301009 6.083570 7.828641 30 C 6.768105 10.318734 13.486557 7.282752 8.792806 31 C 8.193122 11.708960 14.746554 8.507414 10.028495 32 H 2.769298 2.339078 6.069831 3.304186 4.108988 33 H 3.283214 3.894018 7.443749 2.593844 2.073045 34 H 3.416214 2.308908 6.350450 3.354937 2.059554 35 H 4.380737 4.956298 6.942714 2.528821 5.192426 36 H 4.784360 3.910989 5.450532 3.101229 5.175766 37 H 3.818524 4.604533 7.068348 3.846454 5.940066 38 H 5.212966 4.606488 6.396415 0.977224 2.438638 39 H 6.468250 4.493885 4.498411 2.322930 3.858825 40 H 6.935519 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460648 42 H 5.871167 3.451580 6.129382 4.880429 2.132232 43 H 2.447698 6.815492 11.109345 6.189221 6.696126 44 H 8.014991 6.383930 7.119385 4.613603 3.130920 45 H 4.437183 8.693304 12.674312 7.057904 7.971071 46 H 4.904182 7.445995 10.158078 3.987602 6.027269 47 H 6.780323 10.852720 14.535929 8.521807 9.646439 48 H 7.116507 9.905032 12.422590 6.238869 8.135372 6 7 8 9 10 6 N 0.000000 7 N 5.079858 0.000000 8 N 6.950664 2.254814 0.000000 9 N 7.611735 10.672018 12.655875 0.000000 10 C 3.229705 2.975672 4.499326 10.380228 0.000000 11 C 2.495805 4.453420 5.942462 10.049462 1.562252 12 C 3.574080 2.427960 3.608926 10.418811 1.547212 13 C 4.671926 3.426352 4.411306 11.825712 1.535088 14 C 3.025943 5.382493 7.026887 10.100169 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557871 16 C 5.521370 4.314000 4.689484 12.924705 2.578071 17 C 5.500978 3.712001 4.733753 12.222438 2.548138 18 C 1.377212 5.982518 7.746250 6.865802 4.440607 19 C 6.852288 5.237900 5.242116 14.222888 3.868109 20 C 6.836346 4.740661 5.279379 13.577045 3.844191 21 C 6.045936 2.198878 1.323639 12.252337 3.604398 22 C 2.314735 6.472007 7.940534 7.775837 4.816677 23 C 7.397069 5.391270 5.495945 14.497079 4.333354 24 C 2.453501 6.693203 8.587750 5.395766 5.548768 25 C 6.388774 1.323839 1.353296 11.703407 4.126699 26 C 3.743441 7.869713 9.652436 4.833095 6.836891 27 C 2.829331 6.498198 8.573002 4.834834 5.608762 28 C 4.877906 8.726062 10.574804 3.510855 7.935335 29 C 4.214543 7.507053 9.595675 3.512382 6.900768 30 C 5.071859 8.568639 10.553606 2.592161 7.968591 31 C 6.466816 9.698863 11.688172 1.163175 9.285927 32 H 3.329170 4.968881 6.100525 10.939216 2.143943 33 H 2.951394 2.731716 4.162123 9.440819 2.159829 34 H 4.055897 3.303034 3.920211 11.101883 2.194045 35 H 2.795997 5.287999 7.172058 9.316136 2.830287 36 H 4.063478 5.509225 6.983895 11.064596 2.767392 37 H 3.259823 6.386861 7.986380 10.144230 3.502097 38 H 3.782862 1.921800 4.055494 9.709708 1.934187 39 H 5.274203 3.558439 4.967591 11.522068 2.707974 40 H 7.583497 6.073430 5.796760 15.061150 4.731064 41 H 7.578958 5.317156 5.866986 13.988823 4.713754 42 H 6.398833 3.228128 2.151990 12.861039 4.013757 43 H 3.358569 7.331852 8.682593 7.747650 5.836287 44 H 7.091815 2.103190 2.149761 11.860762 4.960892 45 H 4.107126 8.280681 9.906244 5.634146 7.129258 46 H 2.447848 5.758700 7.916573 5.654755 4.826963 47 H 5.844698 9.673973 11.445869 3.492344 8.914535 48 H 4.843764 7.645769 9.794770 3.495262 7.227347 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395713 3.825845 4.489544 17 C 3.570582 3.640905 1.397034 3.630759 4.919999 18 C 3.675298 4.446020 5.911358 4.279296 2.220709 19 C 4.439893 4.407131 2.451755 4.844867 5.827483 20 C 4.745079 4.807137 2.442487 4.685709 6.172532 21 C 4.907734 2.534593 3.628692 6.126380 5.435247 22 C 3.914590 4.583064 6.195847 4.756197 2.439112 23 C 5.072914 5.090939 2.798387 5.183568 6.530078 24 C 4.940441 5.564970 7.047591 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146236 26 C 6.171148 6.702801 8.342758 6.607137 4.731100 27 C 5.219853 5.814691 7.061210 5.377041 4.120820 28 C 7.362435 7.829590 9.446212 7.682270 5.978373 29 C 6.582194 7.081336 8.330985 6.648966 5.506442 30 C 7.544770 8.000471 9.446830 7.705918 6.308196 31 C 8.919257 9.322040 10.745917 9.012108 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829853 4.236489 3.124686 35 H 2.165782 4.183823 3.546456 1.090898 2.744481 36 H 2.172309 4.240566 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759329 3.872777 2.130098 3.641745 4.947089 40 H 5.150421 5.091749 3.427674 5.621362 6.467096 41 H 5.628819 5.714712 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935831 6.405300 5.620930 43 H 4.948971 5.461811 7.197636 5.796461 3.499177 44 H 6.491158 4.460857 5.035955 7.287602 6.982771 45 H 6.358552 6.879996 8.610886 6.914301 4.862312 46 H 4.565778 5.215161 6.215206 4.616345 3.711693 47 H 8.302437 8.732195 10.430362 8.657465 6.875670 48 H 7.044975 7.512883 8.580066 6.978077 6.136836 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823298 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768869 4.309853 6.818472 4.531537 4.997269 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386606 8.652420 1.387237 1.386348 24 C 7.918210 7.803905 1.470274 9.269667 9.172499 25 C 4.903513 4.348007 7.244138 5.577246 5.081566 26 C 9.130883 9.162285 2.511288 10.496558 10.527545 27 C 8.118172 7.584776 2.481637 9.420181 8.956434 28 C 10.326414 10.156631 3.780551 11.684694 11.534949 29 C 9.439060 8.753248 3.761651 10.724046 10.114586 30 C 10.470781 9.979483 4.273668 11.794270 11.353719 31 C 11.816161 11.197154 5.702635 13.125248 12.561720 32 H 2.738028 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619493 5.471716 5.749788 34 H 2.893081 4.125305 4.782720 4.170702 5.120302 35 H 4.560352 3.845791 4.092856 5.579797 4.996954 36 H 3.363653 3.002812 5.346057 4.145052 3.845477 37 H 4.539227 4.631410 4.297477 5.500437 5.576097 38 H 4.025093 2.908344 4.931041 5.081359 4.228721 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698916 4.800970 7.092638 4.389420 5.367628 43 H 7.578423 8.339428 2.219835 8.919568 9.591039 44 H 5.790818 4.899519 7.948313 6.361014 5.539911 45 H 9.254449 9.554136 2.745156 10.622538 10.893527 46 H 7.355393 6.624950 2.668191 8.612477 7.985054 47 H 11.257844 11.186772 4.656491 12.624902 12.563846 48 H 9.778534 8.835356 4.629256 11.008867 10.163569 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072185 8.852159 0.000000 24 C 7.805583 2.539338 9.806884 0.000000 25 C 2.089705 7.664058 5.631430 7.930219 0.000000 26 C 8.856919 3.029356 11.108793 1.403345 9.055484 27 C 7.956372 3.776027 9.766135 1.402929 7.724437 28 C 9.889641 4.412638 12.213306 2.425529 9.874095 29 C 9.088964 4.958486 11.000628 2.426025 8.664296 30 C 9.999918 5.220285 12.170212 2.803607 9.700646 31 C 11.223460 6.625637 13.440793 4.232593 10.773588 32 H 4.948960 4.213326 4.838795 5.688320 6.037980 33 H 3.201966 3.824654 6.133011 4.641704 3.870379 34 H 2.648003 4.605608 5.111625 6.043711 4.137127 35 H 6.404070 4.865814 5.735768 4.895354 6.522057 36 H 6.152005 5.780721 4.323228 6.395749 6.579452 37 H 7.008177 4.632917 5.936801 5.357817 7.591616 38 H 3.679108 5.669680 5.131057 5.619071 3.143055 39 H 4.692621 7.283771 3.373841 7.427692 4.288525 40 H 5.042610 8.511470 2.162420 9.983783 6.325010 41 H 5.782198 9.438060 2.144950 9.846247 5.548935 42 H 1.081164 6.942569 5.166382 8.195478 3.149278 43 H 7.612269 1.080614 9.823250 2.949015 8.470721 44 H 3.135245 8.483093 6.222861 8.493034 1.081409 45 H 9.018929 2.733372 11.352806 2.164891 9.444930 46 H 7.344919 4.039224 8.860529 2.146571 7.005458 47 H 10.747018 5.073337 13.203917 3.408825 10.792107 48 H 9.408070 5.900110 11.153530 3.409494 8.755109 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428987 32 H 6.809175 6.140476 8.076869 7.519651 8.393290 33 H 5.726222 4.944983 6.825816 6.182829 7.027877 34 H 7.074126 6.498733 8.292035 7.805523 8.620806 35 H 6.231079 4.686026 7.171647 5.872448 7.023141 36 H 7.688589 6.364395 8.747746 7.604524 8.716483 37 H 6.514649 5.552961 7.612911 6.804311 7.744587 38 H 6.945547 5.268734 7.798555 6.343917 7.541450 39 H 8.815693 7.029212 9.702192 8.105259 9.391205 40 H 11.151701 10.242950 12.388794 11.574231 12.588350 41 H 11.226541 9.499992 12.161288 10.580459 11.872498 42 H 9.178026 8.508156 10.291329 9.696789 10.532856 43 H 2.922754 4.322019 4.258670 5.322868 5.301755 44 H 9.617066 8.136562 10.323312 8.953967 10.023331 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344756 3.257871 0.000000 34 H 9.981556 2.609183 1.779648 0.000000 35 H 8.265170 3.059497 4.253876 4.743353 0.000000 36 H 9.995848 2.499027 4.713879 4.530877 1.776340 37 H 9.054175 2.476453 4.852335 4.878295 1.774386 38 H 8.707992 4.034412 2.593436 3.459705 3.483186 39 H 10.540157 4.309258 4.529279 4.583338 3.537611 40 H 13.946078 4.494158 6.149472 4.651480 6.451210 41 H 13.017691 5.796711 6.603376 6.120600 5.557135 42 H 11.802708 4.912387 3.586338 2.548796 6.839654 43 H 6.636517 5.146416 4.666353 5.387866 5.922138 44 H 10.998628 6.969315 4.764617 5.189277 7.117449 45 H 4.581839 6.841817 5.922756 7.089315 6.698109 46 H 4.598652 5.572184 4.465052 5.996976 3.825646 47 H 2.674797 8.955080 7.710634 9.129117 8.192137 48 H 2.675887 8.048528 6.678295 8.332575 6.087674 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153656 4.698821 2.421696 0.000000 40 H 4.950464 6.147351 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418892 7.185356 4.509749 5.359438 4.681562 43 H 6.816083 5.593357 6.664918 8.344932 9.350638 44 H 7.263223 8.337614 3.667692 4.675051 7.143748 45 H 8.000800 6.729414 7.468109 9.319564 11.188596 46 H 5.531549 4.937898 4.364683 6.012993 9.487873 47 H 9.734419 8.528106 8.826521 10.759004 13.290950 48 H 7.849124 7.215637 6.434430 8.081270 11.917085 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818815 4.166165 9.291845 0.000000 45 H 11.664052 9.217128 2.261060 10.089298 0.000000 46 H 8.481973 7.961161 4.792165 7.392762 4.297024 47 H 13.211958 11.101119 4.708320 11.248276 2.453835 48 H 10.525180 10.105590 6.344589 8.925331 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5803112521 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000517 -0.000002400 -0.000001693 2 9 0.000000290 -0.000001734 -0.000000422 3 9 -0.000000325 0.000001064 0.000000181 4 8 -0.000000181 0.000001157 0.000000462 5 7 -0.000000067 -0.000000565 0.000002278 6 7 0.000000101 -0.000000166 -0.000001133 7 7 -0.000000269 0.000000028 0.000003335 8 7 -0.000000212 -0.000000602 0.000004237 9 7 -0.000000354 0.000001772 -0.000000451 10 6 -0.000000126 0.000000086 0.000000254 11 6 0.000000047 -0.000000261 -0.000001233 12 6 0.000000098 -0.000000800 0.000001082 13 6 -0.000000235 0.000000223 0.000000133 14 6 -0.000000103 0.000000773 -0.000002148 15 6 0.000000115 -0.000000835 -0.000001214 16 6 0.000000186 -0.000000533 -0.000000197 17 6 -0.000000150 0.000001511 0.000000619 18 6 0.000000315 -0.000000966 -0.000001109 19 6 0.000000139 -0.000000347 -0.000000051 20 6 -0.000000374 0.000001800 0.000000393 21 6 0.000000598 -0.000001812 0.000002935 22 6 0.000000406 -0.000002113 -0.000001596 23 6 -0.000000057 0.000000840 0.000000361 24 6 0.000000056 -0.000000362 -0.000001106 25 6 -0.000000033 0.000000266 0.000003809 26 6 0.000000252 -0.000000999 -0.000001334 27 6 -0.000000121 0.000000876 -0.000000769 28 6 0.000000051 -0.000000500 -0.000001077 29 6 -0.000000311 0.000001392 -0.000000546 30 6 -0.000000126 0.000000765 -0.000000792 31 6 -0.000000087 0.000001359 -0.000000671 32 1 0.000000303 -0.000001004 -0.000001530 33 1 0.000000124 -0.000001143 0.000001105 34 1 0.000000343 -0.000001853 0.000000713 35 1 -0.000000210 0.000001555 -0.000001868 36 1 -0.000000128 0.000001197 -0.000002098 37 1 0.000000005 0.000000520 -0.000003095 38 1 -0.000000236 0.000001186 0.000001328 39 1 -0.000000428 0.000002239 0.000000595 40 1 0.000000218 -0.000001090 -0.000000253 41 1 -0.000000533 0.000002720 0.000000614 42 1 0.000000283 -0.000002183 0.000002787 43 1 0.000000561 -0.000002888 -0.000001739 44 1 -0.000000364 0.000001028 0.000004685 45 1 0.000000425 -0.000001968 -0.000001625 46 1 -0.000000216 0.000001376 -0.000000554 47 1 0.000000239 -0.000000991 -0.000001321 48 1 -0.000000427 0.000002378 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004685 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000359 RMS 0.000000057 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= -5.41D-11 DEPred=-6.81D-12 R= 7.95D+00 Trust test= 7.95D+00 RLast= 1.12D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00200 0.00280 0.00347 0.00521 Eigenvalues --- 0.00587 0.00977 0.01313 0.01463 0.01499 Eigenvalues --- 0.01798 0.01925 0.01964 0.02054 0.02063 Eigenvalues --- 0.02125 0.02134 0.02162 0.02163 0.02176 Eigenvalues --- 0.02178 0.02193 0.02202 0.02218 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02469 Eigenvalues --- 0.02506 0.02658 0.02778 0.02909 0.03903 Eigenvalues --- 0.04845 0.04960 0.05448 0.05601 0.05687 Eigenvalues --- 0.05752 0.05838 0.06253 0.06619 0.06963 Eigenvalues --- 0.07397 0.08180 0.08485 0.09318 0.12416 Eigenvalues --- 0.14672 0.14766 0.15674 0.15965 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16010 Eigenvalues --- 0.16058 0.16095 0.16162 0.16847 0.17346 Eigenvalues --- 0.17784 0.18876 0.19939 0.21956 0.22214 Eigenvalues --- 0.22721 0.22867 0.23356 0.23892 0.24087 Eigenvalues --- 0.24264 0.24645 0.24793 0.24891 0.25019 Eigenvalues --- 0.25064 0.25794 0.25873 0.26290 0.26800 Eigenvalues --- 0.27794 0.28376 0.29303 0.29654 0.30954 Eigenvalues --- 0.32533 0.32804 0.33928 0.34439 0.34489 Eigenvalues --- 0.34502 0.34548 0.34824 0.34951 0.35308 Eigenvalues --- 0.35394 0.35422 0.35474 0.35507 0.35560 Eigenvalues --- 0.35566 0.35638 0.35732 0.36013 0.36044 Eigenvalues --- 0.36363 0.41389 0.42065 0.42397 0.42427 Eigenvalues --- 0.42913 0.44380 0.45059 0.45634 0.46316 Eigenvalues --- 0.46673 0.46762 0.47327 0.47498 0.47625 Eigenvalues --- 0.47863 0.48843 0.49422 0.50171 0.52117 Eigenvalues --- 0.53242 0.54111 0.55958 0.56969 0.61158 Eigenvalues --- 0.63554 0.66532 1.26514 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 68 67 66 65 64 63 62 61 60 59 RFO step: Lambda=-3.68385610D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29897 0.70103 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 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 0.00000 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1.92778 A55 2.14421 0.00000 0.00000 -0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25350 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A71 2.07227 -0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10996 0.00000 0.00000 -0.00000 0.00000 2.10997 A73 2.07292 0.00000 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D43 1.12663 -0.00000 -0.00000 0.00000 -0.00000 1.12663 D44 -0.97334 0.00000 -0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 -0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 -0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 0.00000 -0.00000 -0.00000 -0.00000 1.13228 D48 -3.09425 -0.00000 -0.00000 0.00000 -0.00000 -3.09425 D49 0.05352 -0.00000 -0.00000 0.00000 -0.00000 0.05352 D50 1.12909 -0.00000 -0.00000 0.00000 -0.00000 1.12909 D51 -2.00633 -0.00000 -0.00000 0.00000 -0.00000 -2.00633 D52 -0.98340 0.00000 -0.00000 0.00000 -0.00000 -0.98340 D53 2.16437 0.00000 -0.00000 0.00000 -0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 -0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 -0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 -0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D61 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-0.00000 -0.00000 0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 -0.00000 0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D86 -3.13583 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D89 -3.05091 -0.00000 -0.00004 -0.00000 -0.00004 -3.05094 D90 0.09129 -0.00000 -0.00004 -0.00000 -0.00004 0.09125 D91 0.09494 -0.00000 -0.00004 -0.00000 -0.00004 0.09490 D92 -3.04605 -0.00000 -0.00004 -0.00000 -0.00004 -3.04609 D93 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D101 -3.13678 -0.00000 -0.00000 0.00000 -0.00000 -3.13678 D102 0.01186 -0.00000 -0.00001 0.00000 -0.00000 0.01185 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13033 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D105 3.13762 0.00000 0.00000 -0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13249 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000153 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.802538D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720586 2.572127 2 9 0 -3.568668 -1.110784 1.745520 3 9 0 -7.012478 -1.111383 -1.421979 4 8 0 -0.870878 0.268620 -1.268140 5 7 0 -2.116375 2.042200 0.709447 6 7 0 1.546302 -1.023604 0.239133 7 7 0 -1.807976 2.736009 -0.408258 8 7 0 -3.470222 3.763714 0.716442 9 7 0 8.641672 0.969538 -1.663919 10 6 0 -1.557700 -0.217217 -0.142855 11 6 0 -0.888938 -1.569577 0.262743 12 6 0 -1.426306 0.804080 1.011941 13 6 0 -3.036610 -0.461811 -0.473750 14 6 0 -0.805620 -2.526569 -0.929580 15 6 0 0.475065 -1.390091 0.874464 16 6 0 -3.968622 -0.892778 0.471572 17 6 0 -3.517897 -0.264000 -1.770259 18 6 0 2.648260 -0.974213 1.063732 19 6 0 -5.305126 -1.117972 0.185335 20 6 0 -4.850771 -0.476842 -2.109090 21 6 0 -3.108919 2.666776 1.363132 22 6 0 2.400800 -1.320537 2.369781 23 6 0 -5.723944 -0.900683 -1.119197 24 6 0 3.942809 -0.566295 0.498534 25 6 0 -2.650074 3.756348 -0.359994 26 6 0 5.123707 -0.597736 1.256077 27 6 0 4.007693 -0.131728 -0.833814 28 6 0 6.332109 -0.203690 0.705797 29 6 0 5.211371 0.264026 -1.395382 30 6 0 6.383511 0.231332 -0.627068 31 6 0 7.628228 0.638180 -1.199045 32 1 0 -1.532966 -2.012615 1.028651 33 1 0 -0.366511 1.026408 1.160728 34 1 0 -1.844481 0.412609 1.939190 35 1 0 -0.148431 -2.116441 -1.697665 36 1 0 -1.795880 -2.689944 -1.362423 37 1 0 -0.407198 -3.492168 -0.607317 38 1 0 -1.058944 1.225539 -1.330617 39 1 0 -2.811906 0.059092 -2.526915 40 1 0 -5.991246 -1.450689 0.954955 41 1 0 -5.211343 -0.319956 -3.119399 42 1 0 -3.524128 2.297218 2.290463 43 1 0 3.083842 -1.358024 3.206306 44 1 0 -2.663327 4.517484 -1.128071 45 1 0 5.106118 -0.939058 2.285855 46 1 0 3.095975 -0.108435 -1.420060 47 1 0 7.239297 -0.232906 1.299852 48 1 0 5.250626 0.599973 -2.426203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082424 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332890 8.718928 3.128014 4.799537 7 N 5.939308 4.747274 6.551099 2.775889 1.351201 8 N 7.163235 4.982914 6.394294 4.786526 2.190105 9 N 9.353916 12.846961 15.793707 9.546546 11.068833 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392258 3.840714 12 C 3.678912 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098175 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303884 16 C 5.228885 1.352935 3.591432 3.737842 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255691 9.976343 4.400749 5.650311 19 C 6.534260 2.334420 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965240 3.824599 6.104842 4.205184 1.342587 22 C 1.712817 6.005684 10.150418 5.144294 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633723 11.135700 5.195172 6.600186 25 C 7.080888 5.382005 6.622173 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561805 7.725727 27 C 4.975188 8.063049 11.079252 4.914201 6.679209 28 C 6.080283 9.996460 13.543608 7.483484 8.741906 29 C 6.293189 9.425733 12.301014 6.083582 7.828670 30 C 6.768106 10.318736 13.486559 7.282755 8.792814 31 C 8.193123 11.708963 14.746557 8.507418 10.028505 32 H 2.769297 2.339077 6.069832 3.304185 4.108988 33 H 3.283211 3.894018 7.443749 2.593844 2.073045 34 H 3.416211 2.308908 6.350449 3.354937 2.059554 35 H 4.380738 4.956298 6.942715 2.528821 5.192426 36 H 4.784361 3.910988 5.450532 3.101228 5.175766 37 H 3.818526 4.604532 7.068347 3.846454 5.940066 38 H 5.212965 4.606488 6.396414 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871163 3.451583 6.129386 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189221 6.696125 44 H 8.014989 6.383930 7.119384 4.613603 3.130920 45 H 4.437183 8.693294 12.674309 7.057893 7.971034 46 H 4.904183 7.446009 10.158086 3.987627 6.027323 47 H 6.780323 10.852713 14.535926 8.521798 9.646413 48 H 7.116508 9.905044 12.422597 6.238887 8.135418 6 7 8 9 10 6 N 0.000000 7 N 5.079861 0.000000 8 N 6.950666 2.254814 0.000000 9 N 7.611734 10.672031 12.655888 0.000000 10 C 3.229707 2.975671 4.499327 10.380232 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574082 2.427960 3.608926 10.418819 1.547212 13 C 4.671927 3.426351 4.411308 11.825716 1.535088 14 C 3.025943 5.382492 7.026888 10.100166 2.552972 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521371 4.313999 4.689486 12.924708 2.578071 17 C 5.500979 3.711998 4.733755 12.222441 2.548138 18 C 1.377212 5.982520 7.746250 6.865802 4.440607 19 C 6.852289 5.237898 5.242119 14.222890 3.868109 20 C 6.836348 4.740659 5.279381 13.577048 3.844191 21 C 6.045938 2.198878 1.323639 12.252348 3.604399 22 C 2.314735 6.472006 7.940531 7.775838 4.816677 23 C 7.397070 5.391268 5.495947 14.497082 4.333354 24 C 2.453501 6.693207 8.587753 5.395767 5.548769 25 C 6.388777 1.323839 1.353296 11.703421 4.126699 26 C 3.743442 7.869694 9.652412 4.833095 6.836885 27 C 2.829329 6.498232 8.573037 4.834834 5.608773 28 C 4.877907 8.726049 10.574785 3.510855 7.935331 29 C 4.214542 7.507087 9.595711 3.512382 6.900779 30 C 5.071859 8.568649 10.553615 2.592161 7.968594 31 C 6.466815 9.698875 11.688183 1.163175 9.285931 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951396 2.731717 4.162122 9.440828 2.159829 34 H 4.055898 3.303034 3.920211 11.101890 2.194045 35 H 2.795997 5.287999 7.172059 9.316132 2.830288 36 H 4.063478 5.509224 6.983896 11.064593 2.767392 37 H 3.259823 6.386861 7.986381 10.144224 3.502097 38 H 3.782865 1.921800 4.055495 9.709716 1.934187 39 H 5.274205 3.558437 4.967592 11.522072 2.707974 40 H 7.583497 6.073429 5.796763 15.061152 4.731064 41 H 7.578959 5.317153 5.866987 13.988826 4.713754 42 H 6.398834 3.228128 2.151990 12.861048 4.013758 43 H 3.358569 7.331853 8.682591 7.747652 5.836286 44 H 7.091818 2.103190 2.149761 11.860778 4.960892 45 H 4.107129 8.280644 9.906197 5.634146 7.129247 46 H 2.447844 5.758762 7.916635 5.654755 4.826984 47 H 5.844700 9.673946 11.445834 3.492344 8.914527 48 H 4.843762 7.645823 9.794828 3.495262 7.227363 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395713 3.825845 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446020 5.911358 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844867 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435247 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183568 6.530078 24 C 4.940441 5.564972 7.047592 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702787 8.342754 6.607148 4.731101 27 C 5.219851 5.814714 7.061219 5.377027 4.120819 28 C 7.362436 7.829580 9.446209 7.682278 5.978374 29 C 6.582192 7.081357 8.330993 6.648953 5.506441 30 C 7.544770 8.000477 9.446832 7.705915 6.308196 31 C 8.919257 9.322047 10.745921 9.012105 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829852 4.236489 3.124686 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150421 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935834 6.405301 5.620930 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358557 6.879968 8.610878 6.914323 4.862315 46 H 4.565774 5.215202 6.215221 4.616317 3.711691 47 H 8.302439 8.732176 10.430356 8.657478 6.875671 48 H 7.044971 7.512916 8.580078 6.978055 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309855 6.818471 4.531539 4.997271 22 C 6.660008 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386606 8.652420 1.387237 1.386348 24 C 7.918211 7.803906 1.470274 9.269668 9.172501 25 C 4.903513 4.348007 7.244139 5.577246 5.081565 26 C 9.130878 9.162282 2.511288 10.496555 10.527544 27 C 8.118179 7.584783 2.481637 9.420188 8.956440 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439067 8.753255 3.761651 10.724052 10.114592 30 C 10.470783 9.979485 4.273669 11.794272 11.353722 31 C 11.816164 11.197157 5.702635 13.125251 12.561723 32 H 2.738028 3.851170 4.308382 3.967463 4.817868 33 H 4.139253 4.493003 3.619494 5.471716 5.749788 34 H 2.893080 4.125305 4.782721 4.170701 5.120301 35 H 4.560352 3.845792 4.092857 5.579797 4.996955 36 H 3.363652 3.002812 5.346058 4.145052 3.845477 37 H 4.539226 4.631410 4.297478 5.500436 5.576097 38 H 4.025093 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800973 7.092637 4.389424 5.367631 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899518 7.948314 6.361013 5.539910 45 H 9.254441 9.554131 2.745157 10.622532 10.893523 46 H 7.355406 6.624964 2.668191 8.612487 7.985065 47 H 11.257838 11.186768 4.656491 12.624897 12.563842 48 H 9.778545 8.835367 4.629256 11.008876 10.163578 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072187 8.852158 0.000000 24 C 7.805585 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930222 0.000000 26 C 8.856897 3.029356 11.108790 1.403345 9.055462 27 C 7.956404 3.776029 9.766140 1.402929 7.724474 28 C 9.889624 4.412638 12.213305 2.425529 9.874078 29 C 9.088995 4.958488 11.000634 2.426025 8.664333 30 C 9.999925 5.220286 12.170214 2.803607 9.700656 31 C 11.223469 6.625639 13.440795 4.232593 10.773600 32 H 4.948960 4.213326 4.838796 5.688320 6.037980 33 H 3.201965 3.824652 6.133011 4.641707 3.870379 34 H 2.648003 4.605606 5.111624 6.043713 4.137127 35 H 6.404072 4.865815 5.735769 4.895354 6.522058 36 H 6.152005 5.780722 4.323228 6.395749 6.579452 37 H 7.008178 4.632919 5.936801 5.357817 7.591617 38 H 3.679109 5.669680 5.131057 5.619074 3.143056 39 H 4.692622 7.283771 3.373841 7.427694 4.288524 40 H 5.042613 8.511469 2.162420 9.983783 6.325011 41 H 5.782200 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942565 5.166386 8.195479 3.149278 43 H 7.612267 1.080614 9.823250 2.949015 8.470720 44 H 3.135245 8.483091 6.222860 8.493038 1.081409 45 H 9.018885 2.733371 11.352801 2.164892 9.444886 46 H 7.344974 4.039226 8.860538 2.146571 7.005523 47 H 10.746987 5.073336 13.203913 3.408825 10.792075 48 H 9.408119 5.900112 11.153538 3.409494 8.755169 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428987 32 H 6.809177 6.140474 8.076871 7.519648 8.393289 33 H 5.726205 4.945011 6.825804 6.182855 7.027884 34 H 7.074113 6.498753 8.292026 7.805542 8.620811 35 H 6.231091 4.686010 7.171655 5.872434 7.023139 36 H 7.688599 6.364382 8.747754 7.604512 8.716481 37 H 6.514666 5.552938 7.612924 6.804290 7.744583 38 H 6.945537 5.268757 7.798547 6.343938 7.541456 39 H 8.815691 7.029220 9.702190 8.105267 9.391208 40 H 11.151698 10.242955 12.388791 11.574237 12.588352 41 H 11.226540 9.499998 12.161288 10.580465 11.872501 42 H 9.178004 8.508185 10.291312 9.696817 10.532862 43 H 2.922752 4.322022 4.258670 5.322872 5.301757 44 H 9.617044 8.136600 10.323295 8.954007 10.023342 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344764 3.257870 0.000000 34 H 9.981563 2.609183 1.779648 0.000000 35 H 8.265167 3.059497 4.253877 4.743353 0.000000 36 H 9.995845 2.499027 4.713879 4.530877 1.776339 37 H 9.054170 2.476453 4.852335 4.878295 1.774386 38 H 8.707999 4.034412 2.593437 3.459705 3.483186 39 H 10.540160 4.309259 4.529279 4.583338 3.537612 40 H 13.946080 4.494158 6.149471 4.651479 6.451210 41 H 13.017694 5.796712 6.603376 6.120599 5.557136 42 H 11.802716 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666352 5.387865 5.922138 44 H 10.998643 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841821 5.922722 7.089288 6.698130 46 H 4.598652 5.572179 4.465102 5.997011 3.825614 47 H 2.674798 8.955082 7.710612 9.129099 8.192150 48 H 2.675887 8.048524 6.678334 8.332604 6.087650 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153657 4.698822 2.421695 0.000000 40 H 4.950463 6.147350 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359440 4.681566 43 H 6.816083 5.593358 6.664919 8.344933 9.350636 44 H 7.263222 8.337615 3.667693 4.675050 7.143748 45 H 8.000820 6.729448 7.468088 9.319559 11.188590 46 H 5.531523 4.937856 4.364726 6.013007 9.487882 47 H 9.734432 8.528128 8.826507 10.759000 13.290944 48 H 7.849103 7.215603 6.434463 8.081282 11.917093 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818814 4.166165 9.291845 0.000000 45 H 11.664050 9.217085 2.261054 10.089253 0.000000 46 H 8.481982 7.961212 4.792169 7.392830 4.297024 47 H 13.211956 11.101088 4.708318 11.248243 2.453834 48 H 10.525188 10.105636 6.344593 8.925396 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800810835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 2274 2115. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000488 -0.000002374 -0.000001616 2 9 0.000000317 -0.000001747 -0.000000360 3 9 -0.000000229 0.000001080 0.000000218 4 8 -0.000000225 0.000001149 0.000000496 5 7 0.000000133 -0.000000714 0.000002230 6 7 0.000000053 -0.000000194 -0.000001095 7 7 -0.000000241 0.000000289 0.000003045 8 7 -0.000000064 -0.000000690 0.000004124 9 7 -0.000000323 0.000001783 -0.000000462 10 6 -0.000000036 0.000000080 0.000000147 11 6 0.000000094 -0.000000292 -0.000001209 12 6 0.000000142 -0.000000974 0.000001083 13 6 -0.000000087 0.000000308 0.000000167 14 6 -0.000000088 0.000000821 -0.000002112 15 6 0.000000183 -0.000000812 -0.000001336 16 6 0.000000170 -0.000000557 -0.000000109 17 6 -0.000000279 0.000001510 0.000000455 18 6 0.000000259 -0.000000920 -0.000001248 19 6 0.000000048 -0.000000359 -0.000000060 20 6 -0.000000309 0.000001799 0.000000440 21 6 0.000000203 -0.000001470 0.000003083 22 6 0.000000432 -0.000002140 -0.000001580 23 6 -0.000000158 0.000000842 0.000000220 24 6 0.000000072 -0.000000364 -0.000001111 25 6 -0.000000088 0.000000179 0.000003962 26 6 0.000000205 -0.000001030 -0.000001337 27 6 -0.000000142 0.000000868 -0.000000684 28 6 0.000000121 -0.000000504 -0.000001108 29 6 -0.000000326 0.000001432 -0.000000582 30 6 -0.000000158 0.000000736 -0.000000737 31 6 -0.000000079 0.000001370 -0.000000672 32 1 0.000000244 -0.000001016 -0.000001533 33 1 0.000000141 -0.000001113 0.000001095 34 1 0.000000319 -0.000001865 0.000000767 35 1 -0.000000216 0.000001548 -0.000001864 36 1 -0.000000142 0.000001187 -0.000002109 37 1 0.000000009 0.000000526 -0.000003091 38 1 -0.000000255 0.000001161 0.000001384 39 1 -0.000000435 0.000002233 0.000000612 40 1 0.000000204 -0.000001089 -0.000000247 41 1 -0.000000516 0.000002711 0.000000658 42 1 0.000000298 -0.000002256 0.000002836 43 1 0.000000578 -0.000002898 -0.000001694 44 1 -0.000000339 0.000000963 0.000004715 45 1 0.000000420 -0.000001983 -0.000001643 46 1 -0.000000223 0.000001395 -0.000000540 47 1 0.000000239 -0.000001004 -0.000001344 48 1 -0.000000417 0.000002397 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004715 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000145 RMS 0.000000018 Search for a local minimum. Step number 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= 5.28D-11 DEPred=-1.80D-11 R=-2.93D+00 Trust test=-2.93D+00 RLast= 7.99D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00240 0.00279 0.00352 0.00511 Eigenvalues --- 0.00573 0.00973 0.01309 0.01469 0.01495 Eigenvalues --- 0.01799 0.01913 0.01958 0.02053 0.02064 Eigenvalues --- 0.02125 0.02134 0.02157 0.02163 0.02176 Eigenvalues --- 0.02178 0.02192 0.02202 0.02216 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02286 0.02466 Eigenvalues --- 0.02506 0.02662 0.02762 0.02914 0.03881 Eigenvalues --- 0.04805 0.04948 0.05448 0.05598 0.05687 Eigenvalues --- 0.05735 0.05836 0.06228 0.06625 0.06969 Eigenvalues --- 0.07399 0.08132 0.08477 0.09316 0.12302 Eigenvalues --- 0.14313 0.14693 0.15668 0.15965 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16011 Eigenvalues --- 0.16061 0.16087 0.16151 0.16830 0.17371 Eigenvalues --- 0.17774 0.18874 0.19881 0.21954 0.22177 Eigenvalues --- 0.22693 0.22770 0.23360 0.23792 0.24093 Eigenvalues --- 0.24262 0.24650 0.24799 0.24893 0.25013 Eigenvalues --- 0.25062 0.25781 0.25872 0.26190 0.26793 Eigenvalues --- 0.27771 0.28344 0.29313 0.29641 0.30854 Eigenvalues --- 0.32486 0.32820 0.34130 0.34440 0.34490 Eigenvalues --- 0.34504 0.34547 0.34824 0.34950 0.35279 Eigenvalues --- 0.35395 0.35419 0.35476 0.35511 0.35546 Eigenvalues --- 0.35562 0.35639 0.35733 0.36018 0.36046 Eigenvalues --- 0.36486 0.41353 0.41989 0.42346 0.42414 Eigenvalues --- 0.42905 0.44236 0.45031 0.45655 0.46306 Eigenvalues --- 0.46680 0.46699 0.47328 0.47462 0.47603 Eigenvalues --- 0.47819 0.48789 0.49347 0.50149 0.52179 Eigenvalues --- 0.53207 0.54115 0.55887 0.56950 0.61195 Eigenvalues --- 0.63547 0.66839 1.26336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 69 68 67 66 65 64 63 62 61 60 RFO step: Lambda=-2.18071881D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.91134 0.08866 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 -0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 -0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 -0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 -0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 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0.00000 1.92778 A55 2.14421 0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 -0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 -0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 -0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A70 2.10103 0.00000 -0.00000 0.00000 -0.00000 2.10103 A71 2.07227 -0.00000 0.00000 -0.00000 0.00000 2.07227 A72 2.10997 0.00000 -0.00000 0.00000 0.00000 2.10997 A73 2.07292 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000016 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-2.928990D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720581 2.572129 2 9 0 -3.568669 -1.110786 1.745519 3 9 0 -7.012476 -1.111386 -1.421983 4 8 0 -0.870878 0.268622 -1.268137 5 7 0 -2.116378 2.042201 0.709449 6 7 0 1.546303 -1.023603 0.239134 7 7 0 -1.807978 2.736011 -0.408255 8 7 0 -3.470227 3.763713 0.716441 9 7 0 8.641674 0.969532 -1.663922 10 6 0 -1.557700 -0.217215 -0.142853 11 6 0 -0.888938 -1.569576 0.262745 12 6 0 -1.426308 0.804081 1.011944 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805619 -2.526567 -0.929577 15 6 0 0.475066 -1.390089 0.874465 16 6 0 -3.968622 -0.892779 0.471571 17 6 0 -3.517896 -0.263999 -1.770260 18 6 0 2.648261 -0.974211 1.063732 19 6 0 -5.305125 -1.117974 0.185332 20 6 0 -4.850769 -0.476843 -2.109092 21 6 0 -3.108924 2.666776 1.363131 22 6 0 2.400801 -1.320533 2.369782 23 6 0 -5.723943 -0.900685 -1.119200 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650077 3.756348 -0.359993 26 6 0 5.123708 -0.597740 1.256075 27 6 0 4.007693 -0.131726 -0.833814 28 6 0 6.332111 -0.203695 0.705795 29 6 0 5.211372 0.264027 -1.395382 30 6 0 6.383512 0.231329 -0.627070 31 6 0 7.628229 0.638176 -1.199048 32 1 0 -1.532965 -2.012613 1.028653 33 1 0 -0.366513 1.026410 1.160732 34 1 0 -1.844484 0.412610 1.939192 35 1 0 -0.148431 -2.116439 -1.697664 36 1 0 -1.795879 -2.689943 -1.362420 37 1 0 -0.407196 -3.492166 -0.607314 38 1 0 -1.058944 1.225541 -1.330614 39 1 0 -2.811904 0.059094 -2.526915 40 1 0 -5.991246 -1.450693 0.954951 41 1 0 -5.211340 -0.319956 -3.119401 42 1 0 -3.524134 2.297216 2.290462 43 1 0 3.083843 -1.358019 3.206307 44 1 0 -2.663330 4.517484 -1.128070 45 1 0 5.106121 -0.939064 2.285853 46 1 0 3.095974 -0.108430 -1.420058 47 1 0 7.239299 -0.232914 1.299848 48 1 0 5.250625 0.599975 -2.426203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436906 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082423 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718928 3.128014 4.799540 7 N 5.939307 4.747275 6.551100 2.775889 1.351201 8 N 7.163234 4.982914 6.394292 4.786526 2.190105 9 N 9.353916 12.846964 15.793706 9.546547 11.068839 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400748 5.650314 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965239 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144293 5.871081 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135700 5.195171 6.600189 25 C 7.080886 5.382006 6.622173 4.019267 2.089699 26 C 4.705557 8.721249 12.438762 6.561805 7.725732 27 C 4.975188 8.063050 11.079251 4.914201 6.679212 28 C 6.080283 9.996463 13.543609 7.483484 8.741912 29 C 6.293189 9.425735 12.301013 6.083582 7.828674 30 C 6.768106 10.318738 13.486559 7.282756 8.792820 31 C 8.193123 11.708965 14.746556 8.507418 10.028510 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956296 6.942712 2.528821 5.192426 36 H 4.784361 3.910986 5.450530 3.101230 5.175766 37 H 3.818527 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606489 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935519 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871163 3.451583 6.129384 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189219 6.696126 44 H 8.014987 6.383931 7.119384 4.613603 3.130920 45 H 4.437183 8.693297 12.674310 7.057893 7.971040 46 H 4.904183 7.446010 10.158085 3.987626 6.027323 47 H 6.780323 10.852717 14.535927 8.521799 9.646420 48 H 7.116508 9.905045 12.422595 6.238887 8.135420 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611734 10.672036 12.655897 0.000000 10 C 3.229707 2.975671 4.499326 10.380234 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574084 2.427960 3.608926 10.418824 1.547212 13 C 4.671927 3.426352 4.411307 11.825716 1.535088 14 C 3.025942 5.382493 7.026887 10.100164 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521371 4.314000 4.689486 12.924709 2.578071 17 C 5.500979 3.711999 4.733753 12.222440 2.548138 18 C 1.377212 5.982521 7.746253 6.865802 4.440608 19 C 6.852289 5.237899 5.242118 14.222891 3.868109 20 C 6.836347 4.740659 5.279379 13.577047 3.844191 21 C 6.045940 2.198878 1.323639 12.252356 3.604398 22 C 2.314734 6.472005 7.940533 7.775838 4.816677 23 C 7.397070 5.391269 5.495946 14.497082 4.333354 24 C 2.453501 6.693209 8.587757 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703428 4.126699 26 C 3.743442 7.869698 9.652419 4.833095 6.836887 27 C 2.829329 6.498233 8.573040 4.834835 5.608773 28 C 4.877907 8.726054 10.574794 3.510855 7.935332 29 C 4.214542 7.507089 9.595715 3.512382 6.900779 30 C 5.071859 8.568653 10.553622 2.592162 7.968595 31 C 6.466816 9.698879 11.688191 1.163175 9.285932 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951399 2.731716 4.162122 9.440834 2.159829 34 H 4.055901 3.303034 3.920211 11.101896 2.194045 35 H 2.795996 5.287999 7.172058 9.316131 2.830287 36 H 4.063477 5.509225 6.983895 11.064591 2.767392 37 H 3.259821 6.386861 7.986380 10.144221 3.502097 38 H 3.782865 1.921800 4.055495 9.709718 1.934187 39 H 5.274204 3.558437 4.967590 11.522070 2.707974 40 H 7.583498 6.073430 5.796762 15.061153 4.731064 41 H 7.578958 5.317153 5.866985 13.988824 4.713754 42 H 6.398837 3.228127 2.151990 12.861057 4.013758 43 H 3.358569 7.331852 8.682592 7.747652 5.836286 44 H 7.091819 2.103190 2.149761 11.860785 4.960892 45 H 4.107129 8.280649 9.906205 5.634146 7.129248 46 H 2.447844 5.758761 7.916635 5.654756 4.826984 47 H 5.844699 9.673952 11.445844 3.492344 8.914529 48 H 4.843762 7.645825 9.794831 3.495262 7.227363 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583064 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146236 26 C 6.171149 6.702792 8.342755 6.607145 4.731101 27 C 5.219851 5.814716 7.061219 5.377026 4.120819 28 C 7.362436 7.829585 9.446210 7.682276 5.978374 29 C 6.582192 7.081361 8.330993 6.648952 5.506441 30 C 7.544770 8.000482 9.446833 7.705914 6.308196 31 C 8.919257 9.322052 10.745921 9.012103 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467097 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948971 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358556 6.879973 8.610879 6.914320 4.862315 46 H 4.565774 5.215203 6.215220 4.616317 3.711691 47 H 8.302439 8.732182 10.430357 8.657476 6.875671 48 H 7.044972 7.512919 8.580077 6.978055 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997269 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269669 9.172500 25 C 4.903513 4.348006 7.244141 5.577247 5.081565 26 C 9.130880 9.162282 2.511288 10.496557 10.527543 27 C 8.118180 7.584782 2.481637 9.420188 8.956439 28 C 10.326413 10.156629 3.780551 11.684693 11.534947 29 C 9.439068 8.753254 3.761651 10.724052 10.114591 30 C 10.470784 9.979485 4.273669 11.794272 11.353721 31 C 11.816165 11.197156 5.702636 13.125252 12.561722 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893080 4.125305 4.782725 4.170701 5.120301 35 H 4.560350 3.845790 4.092856 5.579794 4.996953 36 H 3.363650 3.002812 5.346057 4.145049 3.845476 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931041 5.081359 4.228721 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389422 5.367628 43 H 7.578424 8.339428 2.219835 8.919569 9.591039 44 H 5.790819 4.899518 7.948315 6.361014 5.539909 45 H 9.254443 9.554131 2.745157 10.622534 10.893523 46 H 7.355405 6.624962 2.668191 8.612487 7.985062 47 H 11.257840 11.186768 4.656491 12.624899 12.563842 48 H 9.778545 8.835365 4.629256 11.008875 10.163575 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072185 8.852159 0.000000 24 C 7.805589 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930226 0.000000 26 C 8.856904 3.029356 11.108791 1.403345 9.055468 27 C 7.956407 3.776028 9.766139 1.402929 7.724476 28 C 9.889632 4.412638 12.213305 2.425529 9.874084 29 C 9.089000 4.958487 11.000633 2.426025 8.664336 30 C 9.999932 5.220286 12.170214 2.803607 9.700661 31 C 11.223477 6.625639 13.440795 4.232593 10.773606 32 H 4.948960 4.213326 4.838797 5.688319 6.037980 33 H 3.201965 3.824653 6.133011 4.641711 3.870379 34 H 2.648003 4.605609 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735766 4.895353 6.522057 36 H 6.152004 5.780721 4.323226 6.395748 6.579452 37 H 7.008177 4.632919 5.936800 5.357814 7.591616 38 H 3.679108 5.669678 5.131057 5.619075 3.143055 39 H 4.692620 7.283770 3.373841 7.427692 4.288523 40 H 5.042612 8.511471 2.162420 9.983784 6.325011 41 H 5.782198 9.438059 2.144950 9.846248 5.548933 42 H 1.081164 6.942569 5.166384 8.195485 3.149278 43 H 7.612269 1.080614 9.823251 2.949015 8.470720 44 H 3.135245 8.483091 6.222860 8.493041 1.081409 45 H 9.018894 2.733371 11.352802 2.164892 9.444893 46 H 7.344975 4.039226 8.860537 2.146571 7.005523 47 H 10.746996 5.073336 13.203914 3.408825 10.792083 48 H 9.408123 5.900112 11.153536 3.409494 8.755171 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076870 7.519648 8.393289 33 H 5.726210 4.945015 6.825811 6.182859 7.027890 34 H 7.074119 6.498756 8.292032 7.805546 8.620817 35 H 6.231089 4.686010 7.171654 5.872433 7.023137 36 H 7.688597 6.364382 8.747752 7.604511 8.716479 37 H 6.514662 5.552937 7.612920 6.804288 7.744580 38 H 6.945538 5.268756 7.798549 6.343939 7.541458 39 H 8.815690 7.029218 9.702189 8.105265 9.391206 40 H 11.151700 10.242955 12.388793 11.574237 12.588353 41 H 11.226539 9.499995 12.161286 10.580463 11.872499 42 H 9.178012 8.508189 10.291321 9.696823 10.532870 43 H 2.922752 4.322022 4.258670 5.322871 5.301757 44 H 9.617049 8.136602 10.323301 8.954009 10.023347 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344771 3.257869 0.000000 34 H 9.981569 2.609182 1.779648 0.000000 35 H 8.265165 3.059497 4.253878 4.743353 0.000000 36 H 9.995843 2.499026 4.713879 4.530876 1.776339 37 H 9.054166 2.476453 4.852336 4.878295 1.774386 38 H 8.708001 4.034412 2.593437 3.459705 3.483187 39 H 10.540159 4.309260 4.529279 4.583338 3.537611 40 H 13.946081 4.494158 6.149471 4.651480 6.451207 41 H 13.017692 5.796713 6.603376 6.120599 5.557134 42 H 11.802725 4.912387 3.586337 2.548796 6.839654 43 H 6.636520 5.146415 4.666352 5.387867 5.922139 44 H 10.998648 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841821 5.922728 7.089294 6.698128 46 H 4.598652 5.572179 4.465104 5.997013 3.825614 47 H 2.674798 8.955082 7.710618 9.129106 8.192148 48 H 2.675887 8.048524 6.678338 8.332607 6.087650 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593357 6.664917 8.344932 9.350638 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000817 6.729443 7.468090 9.319558 11.188593 46 H 5.531524 4.937856 4.364724 6.013004 9.487882 47 H 9.734429 8.528123 8.826509 10.759000 13.290947 48 H 7.849103 7.215602 6.434463 8.081279 11.917093 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606898 0.000000 44 H 5.818813 4.166165 9.291844 0.000000 45 H 11.664049 9.217095 2.261054 10.089259 0.000000 46 H 8.481979 7.961214 4.792169 7.392829 4.297024 47 H 13.211955 11.101098 4.708319 11.248250 2.453834 48 H 10.525185 10.105640 6.344593 8.925397 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800096859 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 3071 1962. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 2425 663. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000438 -0.000002402 -0.000001636 2 9 0.000000346 -0.000001755 -0.000000290 3 9 -0.000000162 0.000001096 0.000000253 4 8 -0.000000225 0.000001104 0.000000476 5 7 0.000000187 -0.000000811 0.000002246 6 7 0.000000018 -0.000000211 -0.000001075 7 7 -0.000000186 0.000000438 0.000002763 8 7 0.000000094 -0.000000788 0.000004085 9 7 -0.000000264 0.000001811 -0.000000482 10 6 0.000000043 0.000000041 0.000000116 11 6 0.000000114 -0.000000276 -0.000001191 12 6 0.000000184 -0.000001100 0.000001070 13 6 -0.000000010 0.000000370 0.000000115 14 6 -0.000000068 0.000000824 -0.000002124 15 6 0.000000245 -0.000000801 -0.000001343 16 6 0.000000091 -0.000000585 -0.000000036 17 6 -0.000000353 0.000001509 0.000000358 18 6 0.000000173 -0.000000898 -0.000001342 19 6 0.000000007 -0.000000357 -0.000000068 20 6 -0.000000315 0.000001783 0.000000491 21 6 -0.000000058 -0.000001193 0.000003171 22 6 0.000000460 -0.000002156 -0.000001515 23 6 -0.000000185 0.000000858 0.000000124 24 6 0.000000098 -0.000000359 -0.000001117 25 6 -0.000000183 0.000000132 0.000004118 26 6 0.000000290 -0.000001003 -0.000001331 27 6 -0.000000101 0.000000878 -0.000000760 28 6 0.000000147 -0.000000415 -0.000001296 29 6 -0.000000123 0.000001416 -0.000000477 30 6 -0.000000037 0.000000783 -0.000000806 31 6 -0.000000488 0.000001232 -0.000000489 32 1 0.000000225 -0.000001019 -0.000001526 33 1 0.000000168 -0.000001092 0.000001093 34 1 0.000000293 -0.000001878 0.000000802 35 1 -0.000000224 0.000001546 -0.000001847 36 1 -0.000000152 0.000001188 -0.000002113 37 1 0.000000000 0.000000535 -0.000003085 38 1 -0.000000276 0.000001195 0.000001417 39 1 -0.000000424 0.000002230 0.000000622 40 1 0.000000204 -0.000001087 -0.000000244 41 1 -0.000000508 0.000002709 0.000000679 42 1 0.000000315 -0.000002274 0.000002842 43 1 0.000000603 -0.000002898 -0.000001664 44 1 -0.000000321 0.000000910 0.000004739 45 1 0.000000401 -0.000001976 -0.000001622 46 1 -0.000000234 0.000001375 -0.000000534 47 1 0.000000188 -0.000000992 -0.000001347 48 1 -0.000000437 0.000002367 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004739 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000256 RMS 0.000000042 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 70 Trust test= 0.00D+00 RLast= 1.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00235 0.00287 0.00345 0.00513 Eigenvalues --- 0.00583 0.00975 0.01306 0.01460 0.01500 Eigenvalues --- 0.01798 0.01925 0.01961 0.02055 0.02065 Eigenvalues --- 0.02125 0.02133 0.02162 0.02165 0.02176 Eigenvalues --- 0.02178 0.02192 0.02202 0.02218 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02284 0.02469 Eigenvalues --- 0.02506 0.02669 0.02783 0.02909 0.03892 Eigenvalues --- 0.04822 0.04957 0.05448 0.05600 0.05686 Eigenvalues --- 0.05752 0.05835 0.06243 0.06620 0.06961 Eigenvalues --- 0.07395 0.08175 0.08480 0.09317 0.12374 Eigenvalues --- 0.14559 0.14706 0.15630 0.15965 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16010 Eigenvalues --- 0.16063 0.16095 0.16157 0.16823 0.17403 Eigenvalues --- 0.17799 0.18870 0.19822 0.21953 0.22189 Eigenvalues --- 0.22716 0.22813 0.23358 0.23872 0.24087 Eigenvalues --- 0.24279 0.24646 0.24819 0.24891 0.25017 Eigenvalues --- 0.25060 0.25784 0.25874 0.26184 0.26803 Eigenvalues --- 0.27789 0.28328 0.29320 0.29649 0.30927 Eigenvalues --- 0.32506 0.32806 0.33914 0.34438 0.34485 Eigenvalues --- 0.34506 0.34550 0.34823 0.34969 0.35311 Eigenvalues --- 0.35394 0.35423 0.35476 0.35509 0.35545 Eigenvalues --- 0.35562 0.35638 0.35730 0.36021 0.36056 Eigenvalues --- 0.36493 0.41380 0.42045 0.42391 0.42516 Eigenvalues --- 0.42910 0.44196 0.45115 0.45635 0.46328 Eigenvalues --- 0.46683 0.46789 0.47297 0.47499 0.47619 Eigenvalues --- 0.47850 0.48742 0.49394 0.50112 0.52184 Eigenvalues --- 0.53207 0.54244 0.55922 0.56958 0.61183 Eigenvalues --- 0.63560 0.66649 1.26428 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 70 69 68 67 66 65 64 63 62 61 RFO step: Lambda=-2.49467247D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.09103388D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006769 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000442 0.000006 NO RMS Displacement 0.000068 0.000004 NO Predicted change in Energy=-2.221051D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747689 -1.720608 2.572108 2 9 0 -3.568663 -1.110800 1.745512 3 9 0 -7.012484 -1.111359 -1.421975 4 8 0 -0.870882 0.268632 -1.268141 5 7 0 -2.116371 2.042192 0.709469 6 7 0 1.546303 -1.023610 0.239120 7 7 0 -1.807980 2.736011 -0.408232 8 7 0 -3.470215 3.763708 0.716490 9 7 0 8.641678 0.969528 -1.663915 10 6 0 -1.557700 -0.217216 -0.142860 11 6 0 -0.888939 -1.569582 0.262721 12 6 0 -1.426301 0.804068 1.011947 13 6 0 -3.036612 -0.461804 -0.473753 14 6 0 -0.805619 -2.526558 -0.929614 15 6 0 0.475065 -1.390103 0.874445 16 6 0 -3.968621 -0.892780 0.471568 17 6 0 -3.517903 -0.263980 -1.770259 18 6 0 2.648258 -0.974219 1.063724 19 6 0 -5.305126 -1.117969 0.185333 20 6 0 -4.850778 -0.476816 -2.109087 21 6 0 -3.108908 2.666764 1.363167 22 6 0 2.400793 -1.320553 2.369769 23 6 0 -5.723948 -0.900666 -1.119195 24 6 0 3.942808 -0.566297 0.498531 25 6 0 -2.650076 3.756351 -0.359953 26 6 0 5.123683 -0.597615 1.256115 27 6 0 4.007717 -0.131850 -0.833855 28 6 0 6.332086 -0.203572 0.705837 29 6 0 5.211397 0.263900 -1.395421 30 6 0 6.383514 0.231326 -0.627068 31 6 0 7.628232 0.638172 -1.199043 32 1 0 -1.532966 -2.012630 1.028623 33 1 0 -0.366505 1.026394 1.160731 34 1 0 -1.844472 0.412588 1.939194 35 1 0 -0.148432 -2.116420 -1.697695 36 1 0 -1.795880 -2.689929 -1.362458 37 1 0 -0.407196 -3.492160 -0.607363 38 1 0 -1.058949 1.225552 -1.330608 39 1 0 -2.811914 0.059119 -2.526914 40 1 0 -5.991244 -1.450693 0.954952 41 1 0 -5.211353 -0.319919 -3.119392 42 1 0 -3.524111 2.297197 2.290498 43 1 0 3.083833 -1.358054 3.206296 44 1 0 -2.663334 4.517494 -1.128022 45 1 0 5.106076 -0.938830 2.285929 46 1 0 3.096016 -0.108648 -1.420131 47 1 0 7.239256 -0.232691 1.299924 48 1 0 5.250670 0.599752 -2.426273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436892 0.000000 3 F 8.748952 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082413 3.622692 6.201601 2.933888 0.000000 6 N 2.562503 5.332888 8.718931 3.128020 4.799536 7 N 5.939303 4.747270 6.551091 2.775888 1.351201 8 N 7.163222 4.982912 6.394293 4.786528 2.190105 9 N 9.353918 12.846960 15.793714 9.546553 11.068838 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096784 6.367572 2.392257 3.840714 12 C 3.678902 2.965561 6.387353 2.407069 1.449359 13 C 5.018245 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098180 6.385168 2.816372 5.027737 15 C 1.750890 4.145901 7.836748 3.025500 4.303883 16 C 5.228876 1.352935 3.591432 3.737841 3.478719 17 C 6.258848 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255684 9.976343 4.400752 5.650303 19 C 6.534251 2.334420 2.344899 4.868036 4.519900 20 C 7.402934 4.111410 2.355364 4.135512 4.665473 21 C 5.965225 3.824598 6.104845 4.205185 1.342588 22 C 1.712817 6.005672 10.150412 5.144294 5.871067 23 C 7.495339 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633718 11.135702 5.195176 6.600179 25 C 7.080880 5.382002 6.622167 4.019268 2.089699 26 C 4.705558 8.721223 12.438755 6.561788 7.725657 27 C 4.975190 8.063064 11.079267 4.914236 6.679279 28 C 6.080285 9.996440 13.543604 7.483469 8.741848 29 C 6.293191 9.425747 12.301028 6.083612 7.828733 30 C 6.768109 10.318733 13.486565 7.282762 8.792816 31 C 8.193125 11.708960 14.746563 8.507424 10.028508 32 H 2.769297 2.339078 6.069830 3.304185 4.108990 33 H 3.283204 3.894018 7.443748 2.593842 2.073045 34 H 3.416196 2.308908 6.350450 3.354936 2.059554 35 H 4.380743 4.956302 6.942721 2.528818 5.192425 36 H 4.784363 3.910996 5.450540 3.101226 5.175767 37 H 3.818533 4.604538 7.068354 3.846452 5.940066 38 H 5.212963 4.606487 6.396411 0.977224 2.438639 39 H 6.468247 4.493885 4.498410 2.322931 3.858825 40 H 6.935507 2.570878 2.609188 5.840919 5.222561 41 H 8.358545 5.195308 2.598399 4.755335 5.460647 42 H 5.871144 3.451585 6.129393 4.880431 2.132232 43 H 2.447695 6.815477 11.109337 6.189222 6.696114 44 H 8.014983 6.383926 7.119375 4.613604 3.130920 45 H 4.437186 8.693257 12.674297 7.057861 7.970914 46 H 4.904185 7.446042 10.158110 3.987696 6.027461 47 H 6.780324 10.852683 14.535916 8.521773 9.646320 48 H 7.116510 9.905070 12.422618 6.238934 8.135527 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950665 2.254814 0.000000 9 N 7.611734 10.672045 12.655897 0.000000 10 C 3.229708 2.975670 4.499328 10.380235 0.000000 11 C 2.495805 4.453420 5.942464 10.049460 1.562252 12 C 3.574079 2.427960 3.608926 10.418820 1.547212 13 C 4.671929 3.426347 4.411309 11.825720 1.535087 14 C 3.025943 5.382490 7.026889 10.100160 2.552972 15 C 1.298270 4.886959 6.492453 8.871567 2.557871 16 C 5.521371 4.313994 4.689485 12.924710 2.578070 17 C 5.500984 3.711994 4.733758 12.222449 2.548138 18 C 1.377213 5.982518 7.746240 6.865803 4.440606 19 C 6.852290 5.237892 5.242118 14.222894 3.868109 20 C 6.836352 4.740653 5.279383 13.577056 3.844191 21 C 6.045935 2.198878 1.323639 12.252352 3.604400 22 C 2.314734 6.471999 7.940515 7.775842 4.816672 23 C 7.397073 5.391261 5.495948 14.497088 4.333354 24 C 2.453501 6.693207 8.587745 5.395767 5.548769 25 C 6.388780 1.323839 1.353296 11.703436 4.126699 26 C 3.743447 7.869629 9.652327 4.833095 6.836864 27 C 2.829324 6.498316 8.573121 4.834835 5.608800 28 C 4.877910 8.725994 10.574712 3.510855 7.935314 29 C 4.214537 7.507165 9.595791 3.512382 6.900801 30 C 5.071859 8.568658 10.553617 2.592161 7.968596 31 C 6.466815 9.698887 11.688189 1.163175 9.285934 32 H 3.329170 4.968881 6.100528 10.939214 2.143944 33 H 2.951392 2.731719 4.162121 9.440827 2.159829 34 H 4.055893 3.303034 3.920211 11.101888 2.194046 35 H 2.795999 5.287996 7.172059 9.316128 2.830287 36 H 4.063479 5.509221 6.983900 11.064588 2.767392 37 H 3.259821 6.386859 7.986382 10.144214 3.502097 38 H 3.782871 1.921800 4.055497 9.709727 1.934187 39 H 5.274211 3.558434 4.967596 11.522082 2.707975 40 H 7.583497 6.073422 5.796760 15.061153 4.731064 41 H 7.578964 5.317147 5.866990 13.988837 4.713754 42 H 6.398828 3.228127 2.151990 12.861046 4.013760 43 H 3.358569 7.331850 8.682576 7.747660 5.836282 44 H 7.091823 2.103190 2.149761 11.860799 4.960892 45 H 4.107140 8.280527 9.906047 5.634144 7.129212 46 H 2.447832 5.758923 7.916797 5.654756 4.827037 47 H 5.844704 9.673854 11.445713 3.492343 8.914499 48 H 4.843755 7.645955 9.794968 3.495262 7.227400 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531145 3.904865 3.073816 0.000000 15 C 1.505631 2.906628 3.874435 2.487229 0.000000 16 C 3.160083 3.103980 1.395712 3.825849 4.489542 17 C 3.570582 3.640905 1.397034 3.630761 4.920000 18 C 3.675299 4.446011 5.911357 4.279301 2.220710 19 C 4.439894 4.407130 2.451755 4.844873 5.827481 20 C 4.745079 4.807136 2.442487 4.685713 6.172532 21 C 4.907736 2.534592 3.628697 6.126384 5.435244 22 C 3.914589 4.583050 6.195841 4.756202 2.439111 23 C 5.072914 5.090939 2.798388 5.183573 6.530078 24 C 4.940442 5.564965 7.047593 5.331959 3.584022 25 C 5.644013 3.477888 4.237357 6.572783 6.146237 26 C 6.171156 6.702732 8.342739 6.607182 4.731105 27 C 5.219846 5.814764 7.061240 5.376988 4.120816 28 C 7.362441 7.829535 9.446196 7.682305 5.978377 29 C 6.582187 7.081401 8.331012 6.648919 5.506438 30 C 7.544770 8.000476 9.446835 7.705913 6.308196 31 C 8.919256 9.322047 10.745924 9.012100 7.718876 32 H 1.094381 2.818766 2.631187 2.151243 2.107961 33 H 2.796149 1.093038 3.466373 4.145579 2.574812 34 H 2.766334 1.089913 2.829853 4.236490 3.124681 35 H 2.165782 4.183821 3.546459 1.090898 2.744483 36 H 2.172309 4.240566 2.700695 1.093005 3.442451 37 H 2.164585 4.703012 4.014316 1.093149 2.718968 38 H 3.221858 2.408352 2.737247 3.781970 3.749281 39 H 3.759330 3.872778 2.130099 3.641745 4.947091 40 H 5.150421 5.091748 3.427674 5.621368 6.467094 41 H 5.628820 5.714712 3.427687 5.392112 7.030745 42 H 5.099803 2.874879 3.935839 6.405305 5.620925 43 H 4.948969 5.461799 7.197630 5.796464 3.499176 44 H 6.491158 4.460858 5.035952 7.287602 6.982773 45 H 6.358571 6.879875 8.610852 6.914386 4.862325 46 H 4.565762 5.215305 6.215261 4.616238 3.711683 47 H 8.302446 8.732106 10.430334 8.657521 6.875675 48 H 7.044962 7.512991 8.580109 6.977997 6.136829 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643822 6.823301 0.000000 19 C 1.385239 2.783487 8.003034 0.000000 20 C 2.758805 1.391640 8.157798 2.425257 0.000000 21 C 3.768873 4.309859 6.818459 4.531541 4.997275 22 C 6.660000 7.299804 1.373659 8.012116 8.564889 23 C 2.368916 2.386607 8.652420 1.387236 1.386348 24 C 7.918209 7.803910 1.470274 9.269667 9.172505 25 C 4.903509 4.348005 7.244135 5.577241 5.081561 26 C 9.130861 9.162273 2.511289 10.496542 10.527537 27 C 8.118197 7.584805 2.481637 9.420203 8.956459 28 C 10.326396 10.156622 3.780552 11.684680 11.534943 29 C 9.439083 8.753276 3.761651 10.724067 10.114610 30 C 10.470784 9.979492 4.273670 11.794274 11.353729 31 C 11.816165 11.197164 5.702636 13.125253 12.561730 32 H 2.738027 3.851167 4.308383 3.967461 4.817865 33 H 4.139253 4.493002 3.619483 5.471715 5.749787 34 H 2.893081 4.125306 4.782708 4.170702 5.120302 35 H 4.560356 3.845794 4.092863 5.579803 4.996959 36 H 3.363659 3.002814 5.346062 4.145061 3.845481 37 H 4.539232 4.631412 4.297483 5.500443 5.576100 38 H 4.025091 2.908342 4.931044 5.081357 4.228718 39 H 3.351862 1.084131 6.616187 3.867548 2.149133 40 H 2.153121 3.866843 8.653314 1.083410 3.411368 41 H 3.842857 2.165887 8.927488 3.401013 1.084135 42 H 3.698925 4.800980 7.092621 4.389429 5.367638 43 H 7.578412 8.339425 2.219836 8.919557 9.591034 44 H 5.790814 4.899515 7.948312 6.361006 5.539904 45 H 9.254413 9.554114 2.745161 10.622511 10.893510 46 H 7.355439 6.625001 2.668190 8.612516 7.985095 47 H 11.257815 11.186754 4.656492 12.624878 12.563832 48 H 9.778571 8.835398 4.629256 11.008900 10.163604 21 22 23 24 25 21 C 0.000000 22 C 6.875228 0.000000 23 C 5.072190 8.852153 0.000000 24 C 7.805574 2.539339 9.806887 0.000000 25 C 2.089705 7.664047 5.631425 7.930221 0.000000 26 C 8.856816 3.029355 11.108782 1.403345 9.055386 27 C 7.956476 3.776033 9.766157 1.402929 7.724564 28 C 9.889555 4.412639 12.213298 2.425530 9.874013 29 C 9.089062 4.958492 11.000650 2.426026 8.664419 30 C 9.999924 5.220289 12.170219 2.803608 9.700664 31 C 11.223470 6.625642 13.440801 4.232594 10.773612 32 H 4.948963 4.213325 4.838793 5.688320 6.037981 33 H 3.201964 3.824640 6.133011 4.641698 3.870380 34 H 2.648002 4.605589 5.111625 6.043702 4.137127 35 H 6.404072 4.865821 5.735774 4.895358 6.522056 36 H 6.152011 5.780725 4.323235 6.395751 6.579452 37 H 7.008180 4.632926 5.936807 5.357818 7.591616 38 H 3.679110 5.669679 5.131054 5.619079 3.143056 39 H 4.692627 7.283770 3.373841 7.427700 4.288524 40 H 5.042613 8.511459 2.162420 9.983781 6.325004 41 H 5.782204 9.438058 2.144950 9.846255 5.548930 42 H 1.081164 6.942542 5.166393 8.195464 3.149279 43 H 7.612249 1.080614 9.823243 2.949018 8.470713 44 H 3.135245 8.483084 6.222852 8.493040 1.081409 45 H 9.018745 2.733367 11.352786 2.164893 9.444750 46 H 7.345117 4.039231 8.860566 2.146570 7.005695 47 H 10.746876 5.073335 13.203900 3.408825 10.791966 48 H 9.408238 5.900117 11.153562 3.409494 8.755317 26 27 28 29 30 26 C 0.000000 27 C 2.414599 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426883 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428987 32 H 6.809184 6.140466 8.076876 7.519642 8.393289 33 H 5.726139 4.945070 6.825750 6.182904 7.027881 34 H 7.074057 6.498794 8.291979 7.805578 8.620806 35 H 6.231128 4.685969 7.171685 5.872398 7.023137 36 H 7.688631 6.364348 8.747780 7.604480 8.716479 37 H 6.514719 5.552877 7.612965 6.804235 7.744577 38 H 6.945503 5.268815 7.798519 6.343990 7.541465 39 H 8.815685 7.029245 9.702186 8.105290 9.391217 40 H 11.151683 10.242968 12.388779 11.574249 12.588352 41 H 11.226537 9.500016 12.161287 10.580483 11.872509 42 H 9.177920 8.508248 10.291240 9.696875 10.532855 43 H 2.922748 4.322031 4.258670 5.322881 5.301764 44 H 9.616968 8.136698 10.323230 8.954102 10.023355 45 H 1.085013 3.404506 2.130820 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409355 2.158913 48 H 3.874248 2.148480 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344763 3.257874 0.000000 34 H 9.981560 2.609186 1.779648 0.000000 35 H 8.265163 3.059497 4.253872 4.743352 0.000000 36 H 9.995841 2.499026 4.713878 4.530880 1.776339 37 H 9.054161 2.476454 4.852334 4.878296 1.774386 38 H 8.708010 4.034412 2.593437 3.459705 3.483183 39 H 10.540170 4.309257 4.529279 4.583339 3.537613 40 H 13.946081 4.494157 6.149471 4.651480 6.451216 41 H 13.017704 5.796709 6.603375 6.120600 5.557140 42 H 11.802712 4.912391 3.586333 2.548795 6.839657 43 H 6.636527 5.146413 4.666344 5.387849 5.922143 44 H 10.998660 6.969316 4.764619 5.189278 7.117448 45 H 4.581837 6.841838 5.922611 7.089194 6.698196 46 H 4.598652 5.572165 4.465223 5.997097 3.825523 47 H 2.674797 8.955091 7.710529 9.129028 8.192196 48 H 2.675887 8.048513 6.678418 8.332668 6.087587 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984353 4.817123 0.000000 39 H 3.153656 4.698822 2.421693 0.000000 40 H 4.950473 6.147358 6.059175 4.950865 0.000000 41 H 4.513227 6.281188 4.778147 2.500402 4.299670 42 H 6.418902 7.185361 4.509751 5.359447 4.681571 43 H 6.816084 5.593362 6.664920 8.344933 9.350624 44 H 7.263221 8.337614 3.667694 4.675049 7.143740 45 H 8.000880 6.729547 7.468027 9.319545 11.188567 46 H 5.531454 4.937737 4.364841 6.013048 9.487908 47 H 9.734473 8.528195 8.826458 10.758989 13.290924 48 H 7.849048 7.215513 6.434547 8.081316 11.917115 41 42 43 44 45 41 H 0.000000 42 H 6.242035 0.000000 43 H 10.483424 7.606870 0.000000 44 H 5.818807 4.166166 9.291841 0.000000 45 H 11.664043 9.216942 2.261038 10.089116 0.000000 46 H 8.482010 7.961340 4.792180 7.393012 4.297025 47 H 13.211950 11.100974 4.708315 11.248131 2.453832 48 H 10.525214 10.105742 6.344605 8.925559 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304878 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801625440 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 3501 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3543 234. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000002349 -0.000001852 2 9 0.000000264 -0.000001712 -0.000000550 3 9 -0.000000334 0.000001051 0.000000186 4 8 -0.000000123 0.000001087 0.000000296 5 7 -0.000000341 -0.000000501 0.000002511 6 7 0.000000350 -0.000000148 -0.000001335 7 7 0.000000071 -0.000000183 0.000003160 8 7 -0.000000258 -0.000000706 0.000004297 9 7 -0.000000322 0.000001801 -0.000000477 10 6 -0.000000067 0.000000119 0.000000383 11 6 0.000000053 -0.000000387 -0.000001223 12 6 0.000000059 -0.000000657 0.000001046 13 6 -0.000000269 0.000000216 0.000000032 14 6 -0.000000107 0.000000686 -0.000002193 15 6 -0.000000035 -0.000000799 -0.000000846 16 6 -0.000000014 -0.000000636 0.000000000 17 6 -0.000000111 0.000001525 0.000000616 18 6 0.000000092 -0.000000972 -0.000001076 19 6 0.000000325 -0.000000320 0.000000030 20 6 -0.000000520 0.000001759 0.000000406 21 6 0.000000719 -0.000001829 0.000002804 22 6 0.000000507 -0.000002095 -0.000001504 23 6 0.000000011 0.000000874 0.000000308 24 6 0.000000142 -0.000000348 -0.000001078 25 6 -0.000000250 0.000000401 0.000004057 26 6 0.000000296 -0.000001059 -0.000001259 27 6 -0.000000181 0.000000935 -0.000000833 28 6 0.000000069 -0.000000603 -0.000000928 29 6 -0.000000375 0.000001474 -0.000000584 30 6 -0.000000134 0.000000793 -0.000000861 31 6 -0.000000074 0.000001329 -0.000000651 32 1 0.000000307 -0.000000977 -0.000001545 33 1 0.000000138 -0.000001147 0.000001108 34 1 0.000000352 -0.000001836 0.000000663 35 1 -0.000000200 0.000001577 -0.000001880 36 1 -0.000000119 0.000001217 -0.000002094 37 1 -0.000000025 0.000000543 -0.000003070 38 1 -0.000000245 0.000001242 0.000001353 39 1 -0.000000390 0.000002244 0.000000591 40 1 0.000000205 -0.000001087 -0.000000287 41 1 -0.000000536 0.000002718 0.000000587 42 1 0.000000304 -0.000002106 0.000002676 43 1 0.000000558 -0.000002925 -0.000001789 44 1 -0.000000327 0.000000988 0.000004657 45 1 0.000000415 -0.000002005 -0.000001690 46 1 -0.000000203 0.000001418 -0.000000542 47 1 0.000000267 -0.000001028 -0.000001329 48 1 -0.000000441 0.000002415 -0.000000291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004657 RMS 0.000001290 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 0.000000087 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= 5.14D-11 DEPred=-2.22D-11 R=-2.31D+00 Trust test=-2.31D+00 RLast= 2.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00084 0.00244 0.00267 0.00350 0.00511 Eigenvalues --- 0.00576 0.00973 0.01308 0.01483 0.01494 Eigenvalues --- 0.01797 0.01913 0.01975 0.02054 0.02064 Eigenvalues --- 0.02125 0.02134 0.02157 0.02164 0.02176 Eigenvalues --- 0.02179 0.02193 0.02202 0.02218 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02284 0.02466 Eigenvalues --- 0.02506 0.02666 0.02771 0.02913 0.03888 Eigenvalues --- 0.04815 0.04954 0.05449 0.05598 0.05685 Eigenvalues --- 0.05731 0.05840 0.06219 0.06619 0.06956 Eigenvalues --- 0.07391 0.08131 0.08478 0.09312 0.12332 Eigenvalues --- 0.14358 0.14671 0.15628 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16010 Eigenvalues --- 0.16059 0.16096 0.16152 0.16811 0.17357 Eigenvalues --- 0.17774 0.18876 0.20026 0.21946 0.22074 Eigenvalues --- 0.22662 0.22739 0.23347 0.23797 0.24091 Eigenvalues --- 0.24212 0.24644 0.24825 0.24895 0.25024 Eigenvalues --- 0.25064 0.25785 0.25871 0.26184 0.26785 Eigenvalues --- 0.27790 0.28345 0.29313 0.29641 0.30878 Eigenvalues --- 0.32465 0.32807 0.33836 0.34439 0.34487 Eigenvalues --- 0.34502 0.34543 0.34825 0.34920 0.35271 Eigenvalues --- 0.35394 0.35419 0.35472 0.35514 0.35549 Eigenvalues --- 0.35566 0.35632 0.35723 0.35998 0.36033 Eigenvalues --- 0.36378 0.41394 0.42115 0.42267 0.42428 Eigenvalues --- 0.42913 0.44120 0.45047 0.45642 0.46335 Eigenvalues --- 0.46673 0.46721 0.47299 0.47513 0.47607 Eigenvalues --- 0.47792 0.48838 0.49413 0.50151 0.52229 Eigenvalues --- 0.53232 0.54063 0.55919 0.56952 0.61145 Eigenvalues --- 0.63552 0.66615 1.26509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 71 70 69 68 67 66 65 64 63 62 RFO step: Lambda=-9.08758851D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37399 0.62601 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 0.00000 -0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 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2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 -0.00000 0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00280 -0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 0.00000 -0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 -0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A73 2.07291 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 -0.00000 0.00000 -0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 0.00000 2.10000 A80 2.09175 0.00000 -0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D2 3.12112 -0.00000 -0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00426 D4 3.13343 0.00000 -0.00001 0.00000 -0.00001 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 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0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 0.00000 -0.00000 -3.13936 D81 -0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13585 -0.00000 0.00001 -0.00000 0.00001 -3.13584 D87 3.13892 0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00165 0.00000 0.00001 -0.00000 0.00000 0.00166 D89 -3.05105 0.00000 0.00007 0.00000 0.00007 -3.05098 D90 0.09114 0.00000 0.00007 0.00000 0.00007 0.09121 D91 0.09479 0.00000 0.00007 0.00000 0.00008 0.09486 D92 -3.04620 0.00000 0.00007 0.00000 0.00008 -3.04613 D93 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 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 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13679 D102 0.01184 0.00000 0.00001 0.00000 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00001 0.00000 0.00001 -3.13034 D105 3.13763 0.00000 -0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D111 3.13251 -0.00000 -0.00001 -0.00000 -0.00001 3.13250 D112 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13751 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000312 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-4.108756D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720608 2.572117 2 9 0 -3.568663 -1.110786 1.745520 3 9 0 -7.012485 -1.111369 -1.421966 4 8 0 -0.870881 0.268616 -1.268146 5 7 0 -2.116367 2.042197 0.709448 6 7 0 1.546300 -1.023608 0.239128 7 7 0 -1.807971 2.736006 -0.408258 8 7 0 -3.470205 3.763718 0.716452 9 7 0 8.641669 0.969556 -1.663908 10 6 0 -1.557700 -0.217220 -0.142860 11 6 0 -0.888940 -1.569583 0.262733 12 6 0 -1.426300 0.804074 1.011937 13 6 0 -3.036612 -0.461810 -0.473751 14 6 0 -0.805623 -2.526571 -0.929592 15 6 0 0.475064 -1.390101 0.874456 16 6 0 -3.968622 -0.892776 0.471574 17 6 0 -3.517903 -0.263996 -1.770258 18 6 0 2.648258 -0.974221 1.063728 19 6 0 -5.305127 -1.117966 0.185341 20 6 0 -4.850778 -0.476834 -2.109085 21 6 0 -3.108903 2.666777 1.363139 22 6 0 2.400797 -1.320555 2.369774 23 6 0 -5.723949 -0.900674 -1.119188 24 6 0 3.942807 -0.566296 0.498534 25 6 0 -2.650064 3.756348 -0.359989 26 6 0 5.123696 -0.597698 1.256091 27 6 0 4.007698 -0.131761 -0.833824 28 6 0 6.332098 -0.203648 0.705814 29 6 0 5.211376 0.263997 -1.395389 30 6 0 6.383508 0.231340 -0.627063 31 6 0 7.628225 0.638193 -1.199036 32 1 0 -1.532968 -2.012622 1.028641 33 1 0 -0.366503 1.026399 1.160721 34 1 0 -1.844472 0.412603 1.939187 35 1 0 -0.148432 -2.116442 -1.697676 36 1 0 -1.795883 -2.689942 -1.362436 37 1 0 -0.407204 -3.492172 -0.607331 38 1 0 -1.058945 1.225536 -1.330622 39 1 0 -2.811913 0.059095 -2.526916 40 1 0 -5.991245 -1.450683 0.954963 41 1 0 -5.211353 -0.319946 -3.119392 42 1 0 -3.524108 2.297220 2.290473 43 1 0 3.083839 -1.358052 3.206300 44 1 0 -2.663319 4.517485 -1.128065 45 1 0 5.106103 -0.938990 2.285879 46 1 0 3.095985 -0.108497 -1.420080 47 1 0 7.239280 -0.232833 1.299879 48 1 0 5.250636 0.599917 -2.426219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436898 0.000000 3 F 8.748955 4.678983 0.000000 4 O 4.617836 4.273519 6.296612 0.000000 5 N 5.082428 3.622694 6.201603 2.933889 0.000000 6 N 2.562503 5.332886 8.718930 3.128016 4.799530 7 N 5.939315 4.747273 6.551096 2.775888 1.351201 8 N 7.163238 4.982916 6.394298 4.786528 2.190105 9 N 9.353916 12.846954 15.793711 9.546546 11.068817 10 C 3.866019 2.899726 5.673649 1.405001 2.478609 11 C 2.834541 3.096783 6.367572 2.392258 3.840714 12 C 3.678916 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914629 4.098178 6.385168 2.816372 5.027737 15 C 1.750889 4.145901 7.836748 3.025501 4.303883 16 C 5.228881 1.352935 3.591432 3.737842 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255685 9.976343 4.400752 5.650304 19 C 6.534255 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665474 21 C 5.965241 3.824602 6.104847 4.205185 1.342587 22 C 1.712817 6.005677 10.150415 5.144299 5.871078 23 C 7.495343 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633716 11.135701 5.195173 6.600175 25 C 7.080893 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721234 12.438760 6.561801 7.725696 27 C 4.975189 8.063049 11.079258 4.914211 6.679218 28 C 6.080284 9.996448 13.543607 7.483479 8.741876 29 C 6.293189 9.425732 12.301020 6.083589 7.828675 30 C 6.768107 10.318729 13.486562 7.282756 8.792800 31 C 8.193123 11.708955 14.746560 8.507418 10.028489 32 H 2.769296 2.339077 6.069830 3.304185 4.108990 33 H 3.283217 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308907 6.350448 3.354937 2.059554 35 H 4.380736 4.956301 6.942723 2.528820 5.192426 36 H 4.784359 3.910994 5.450538 3.101223 5.175766 37 H 3.818522 4.604534 7.068351 3.846453 5.940066 38 H 5.212971 4.606488 6.396414 0.977224 2.438639 39 H 6.468251 4.493885 4.498411 2.322931 3.858825 40 H 6.935512 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460648 42 H 5.871162 3.451589 6.129393 4.880432 2.132232 43 H 2.447697 6.815483 11.109341 6.189227 6.696126 44 H 8.014995 6.383930 7.119383 4.613604 3.130920 45 H 4.437184 8.693277 12.674304 7.057885 7.970990 46 H 4.904183 7.446015 10.158096 3.987646 6.027353 47 H 6.780323 10.852697 14.535923 8.521791 9.646372 48 H 7.116509 9.905046 12.422606 6.238898 8.135434 6 7 8 9 10 6 N 0.000000 7 N 5.079856 0.000000 8 N 6.950658 2.254814 0.000000 9 N 7.611734 10.672018 12.655866 0.000000 10 C 3.229705 2.975670 4.499329 10.380229 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574074 2.427960 3.608926 10.418806 1.547212 13 C 4.671927 3.426350 4.411312 11.825714 1.535088 14 C 3.025946 5.382490 7.026890 10.100170 2.552972 15 C 1.298271 4.886958 6.492454 8.871567 2.557872 16 C 5.521369 4.313997 4.689490 12.924705 2.578071 17 C 5.500982 3.711997 4.733760 12.222444 2.548138 18 C 1.377212 5.982516 7.746240 6.865803 4.440606 19 C 6.852288 5.237896 5.242123 14.222889 3.868109 20 C 6.836350 4.740657 5.279387 13.577053 3.844191 21 C 6.045929 2.198878 1.323639 12.252326 3.604401 22 C 2.314734 6.472008 7.940527 7.775839 4.816677 23 C 7.397071 5.391266 5.495952 14.497084 4.333354 24 C 2.453501 6.693199 8.587738 5.395767 5.548767 25 C 6.388771 1.323839 1.353296 11.703403 4.126700 26 C 3.743444 7.869667 9.652373 4.833095 6.836877 27 C 2.829327 6.498246 8.573047 4.834834 5.608778 28 C 4.877908 8.726021 10.574746 3.510855 7.935323 29 C 4.214540 7.507096 9.595716 3.512382 6.900782 30 C 5.071859 8.568638 10.553596 2.592161 7.968591 31 C 6.466815 9.698862 11.688162 1.163175 9.285927 32 H 3.329170 4.968880 6.100528 10.939216 2.143943 33 H 2.951386 2.731718 4.162121 9.440812 2.159829 34 H 4.055890 3.303034 3.920211 11.101876 2.194045 35 H 2.796000 5.287997 7.172061 9.316136 2.830288 36 H 4.063480 5.509220 6.983900 11.064596 2.767391 37 H 3.259829 6.386860 7.986383 10.144233 3.502097 38 H 3.782864 1.921799 4.055497 9.709712 1.934187 39 H 5.274208 3.558435 4.967597 11.522077 2.707974 40 H 7.583496 6.073427 5.796766 15.061149 4.731064 41 H 7.578963 5.317151 5.866993 13.988834 4.713754 42 H 6.398824 3.228128 2.151990 12.861024 4.013761 43 H 3.358569 7.331858 8.682589 7.747654 5.836288 44 H 7.091813 2.103190 2.149761 11.860762 4.960892 45 H 4.107133 8.280603 9.906140 5.634145 7.129235 46 H 2.447840 5.758799 7.916670 5.654755 4.826996 47 H 5.844701 9.673908 11.445780 3.492344 8.914516 48 H 4.843759 7.645846 9.794849 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904865 3.073816 0.000000 15 C 1.505631 2.906629 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395713 3.825848 4.489542 17 C 3.570582 3.640905 1.397033 3.630762 4.920001 18 C 3.675298 4.446013 5.911357 4.279300 2.220710 19 C 4.439893 4.407130 2.451755 4.844872 5.827481 20 C 4.745080 4.807136 2.442487 4.685713 6.172533 21 C 4.907736 2.534592 3.628698 6.126384 5.435245 22 C 3.914589 4.583060 6.195845 4.756198 2.439111 23 C 5.072914 5.090938 2.798387 5.183572 6.530078 24 C 4.940442 5.564962 7.047591 5.331960 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171152 6.702763 8.342748 6.607161 4.731103 27 C 5.219850 5.814719 7.061224 5.377020 4.120818 28 C 7.362438 7.829557 9.446203 7.682290 5.978375 29 C 6.582191 7.081359 8.330997 6.648948 5.506441 30 C 7.544771 8.000465 9.446831 7.705920 6.308196 31 C 8.919257 9.322035 10.745919 9.012109 7.718877 32 H 1.094381 2.818765 2.631187 2.151244 2.107960 33 H 2.796148 1.093038 3.466373 4.145579 2.574812 34 H 2.766333 1.089913 2.829852 4.236489 3.124683 35 H 2.165782 4.183822 3.546460 1.090898 2.744481 36 H 2.172309 4.240565 2.700693 1.093005 3.442451 37 H 2.164586 4.703012 4.014315 1.093149 2.718969 38 H 3.221858 2.408353 2.737249 3.781971 3.749280 39 H 3.759330 3.872777 2.130098 3.641746 4.947092 40 H 5.150421 5.091748 3.427674 5.621367 6.467094 41 H 5.628820 5.714712 3.427687 5.392113 7.030746 42 H 5.099804 2.874880 3.935840 6.405306 5.620927 43 H 4.948970 5.461810 7.197635 5.796460 3.499176 44 H 6.491158 4.460857 5.035956 7.287602 6.982772 45 H 6.358561 6.879933 8.610869 6.914345 4.862318 46 H 4.565771 5.215223 6.215232 4.616298 3.711688 47 H 8.302441 8.732145 10.430348 8.657496 6.875673 48 H 7.044969 7.512926 8.580086 6.978043 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643822 6.823301 0.000000 19 C 1.385238 2.783487 8.003034 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768876 4.309860 6.818461 4.531544 4.997276 22 C 6.660004 7.299808 1.373659 8.012119 8.564893 23 C 2.368916 2.386606 8.652420 1.387237 1.386348 24 C 7.918208 7.803909 1.470274 9.269666 9.172504 25 C 4.903514 4.348008 7.244133 5.577247 5.081566 26 C 9.130870 9.162280 2.511289 10.496549 10.527543 27 C 8.118182 7.584791 2.481637 9.420191 8.956448 28 C 10.326403 10.156628 3.780551 11.684685 11.534948 29 C 9.439069 8.753263 3.761651 10.724055 10.114600 30 C 10.470780 9.979488 4.273669 11.794270 11.353726 31 C 11.816160 11.197160 5.702636 13.125249 12.561727 32 H 2.738026 3.851168 4.308382 3.967461 4.817866 33 H 4.139252 4.493003 3.619485 5.471715 5.749788 34 H 2.893080 4.125305 4.782711 4.170701 5.120301 35 H 4.560357 3.845797 4.092859 5.579803 4.996962 36 H 3.363658 3.002813 5.346060 4.145059 3.845480 37 H 4.539228 4.631411 4.297483 5.500439 5.576099 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616187 3.867548 2.149133 40 H 2.153121 3.866843 8.653314 1.083410 3.411368 41 H 3.842857 2.165887 8.927488 3.401013 1.084135 42 H 3.698927 4.800979 7.092624 4.389431 5.367638 43 H 7.578417 8.339430 2.219836 8.919562 9.591038 44 H 5.790819 4.899519 7.948310 6.361013 5.539910 45 H 9.254429 9.554127 2.745159 10.622523 10.893520 46 H 7.355414 6.624977 2.668190 8.612496 7.985077 47 H 11.257827 11.186764 4.656491 12.624888 12.563840 48 H 9.778550 8.835378 4.629256 11.008882 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072192 8.852156 0.000000 24 C 7.805569 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631431 7.930212 0.000000 26 C 8.856859 3.029355 11.108787 1.403345 9.055429 27 C 7.956411 3.776030 9.766146 1.402929 7.724488 28 C 9.889586 4.412638 12.213302 2.425529 9.874044 29 C 9.088997 4.958489 11.000640 2.426025 8.664342 30 C 9.999906 5.220287 12.170216 2.803607 9.700641 31 C 11.223448 6.625640 13.440797 4.232593 10.773584 32 H 4.948963 4.213325 4.838793 5.688320 6.037981 33 H 3.201963 3.824651 6.133011 4.641694 3.870379 34 H 2.648003 4.605601 5.111624 6.043701 4.137127 35 H 6.404074 4.865815 5.735776 4.895357 6.522058 36 H 6.152010 5.780722 4.323234 6.395752 6.579452 37 H 7.008180 4.632920 5.936804 5.357824 7.591617 38 H 3.679110 5.669685 5.131056 5.619074 3.143056 39 H 4.692626 7.283774 3.373841 7.427698 4.288526 40 H 5.042617 8.511463 2.162420 9.983780 6.325011 41 H 5.782205 9.438061 2.144950 9.846254 5.548935 42 H 1.081164 6.942556 5.166393 8.195461 3.149278 43 H 7.612263 1.080614 9.823247 2.949016 8.470723 44 H 3.135245 8.483093 6.222859 8.493029 1.081409 45 H 9.018832 2.733369 11.352796 2.164892 9.444837 46 H 7.345004 4.039228 8.860548 2.146571 7.005562 47 H 10.746936 5.073335 13.203909 3.408825 10.792028 48 H 9.408136 5.900114 11.153547 3.409494 8.755194 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428987 32 H 6.809180 6.140472 8.076873 7.519647 8.393290 33 H 5.726175 4.945016 6.825776 6.182855 7.027869 34 H 7.074087 6.498755 8.292001 7.805541 8.620798 35 H 6.231104 4.686002 7.171668 5.872428 7.023143 36 H 7.688612 6.364375 8.747765 7.604506 8.716484 37 H 6.514689 5.552929 7.612945 6.804284 7.744591 38 H 6.945525 5.268769 7.798535 6.343948 7.541454 39 H 8.815691 7.029231 9.702192 8.105276 9.391213 40 H 11.151690 10.242957 12.388784 11.574239 12.588349 41 H 11.226542 9.500007 12.161291 10.580475 11.872507 42 H 9.177964 8.508189 10.291272 9.696817 10.532840 43 H 2.922750 4.322025 4.258670 5.322875 5.301759 44 H 9.617011 8.136617 10.323262 8.954018 10.023329 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344749 3.257872 0.000000 34 H 9.981549 2.609185 1.779648 0.000000 35 H 8.265171 3.059497 4.253873 4.743352 0.000000 36 H 9.995848 2.499027 4.713877 4.530879 1.776339 37 H 9.054178 2.476453 4.852334 4.878295 1.774386 38 H 8.707996 4.034412 2.593438 3.459705 3.483185 39 H 10.540166 4.309257 4.529280 4.583338 3.537617 40 H 13.946077 4.494156 6.149471 4.651479 6.451216 41 H 13.017701 5.796709 6.603376 6.120599 5.557144 42 H 11.802693 4.912392 3.586334 2.548796 6.839659 43 H 6.636522 5.146413 4.666354 5.387861 5.922137 44 H 10.998627 6.969316 4.764618 5.189277 7.117450 45 H 4.581838 6.841827 5.922681 7.089252 6.698152 46 H 4.598652 5.572175 4.465126 5.997027 3.825591 47 H 2.674798 8.955086 7.710576 9.129067 8.192167 48 H 2.675887 8.048521 6.678344 8.332611 6.087636 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984351 4.817124 0.000000 39 H 3.153654 4.698822 2.421694 0.000000 40 H 4.950471 6.147354 6.059177 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418901 7.185362 4.509752 5.359446 4.681573 43 H 6.816082 5.593356 6.664926 8.344936 9.350629 44 H 7.263220 8.337614 3.667693 4.675051 7.143747 45 H 8.000840 6.729484 7.468069 9.319557 11.188579 46 H 5.531506 4.937828 4.364755 6.013022 9.487889 47 H 9.734448 8.528157 8.826489 10.758999 13.290934 48 H 7.849091 7.215587 6.434480 8.081295 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242034 0.000000 43 H 10.483428 7.606886 0.000000 44 H 5.818814 4.166165 9.291850 0.000000 45 H 11.664050 9.217029 2.261048 10.089204 0.000000 46 H 8.481995 7.961238 4.792173 7.392872 4.297025 47 H 13.211957 11.101035 4.708317 11.248195 2.453834 48 H 10.525201 10.105649 6.344597 8.925425 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801915105 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2799 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000500 -0.000002386 -0.000001576 2 9 0.000000322 -0.000001764 -0.000000308 3 9 -0.000000220 0.000001077 0.000000213 4 8 -0.000000222 0.000001142 0.000000524 5 7 0.000000053 -0.000000666 0.000002284 6 7 -0.000000013 -0.000000202 -0.000001122 7 7 -0.000000185 0.000000356 0.000002944 8 7 -0.000000062 -0.000000819 0.000004241 9 7 -0.000000371 0.000001752 -0.000000444 10 6 -0.000000065 0.000000086 0.000000092 11 6 0.000000102 -0.000000318 -0.000001246 12 6 0.000000164 -0.000001061 0.000001075 13 6 -0.000000061 0.000000319 0.000000177 14 6 -0.000000085 0.000000848 -0.000002124 15 6 0.000000241 -0.000000780 -0.000001359 16 6 0.000000191 -0.000000525 -0.000000154 17 6 -0.000000278 0.000001512 0.000000456 18 6 0.000000253 -0.000000934 -0.000001278 19 6 0.000000009 -0.000000375 -0.000000068 20 6 -0.000000285 0.000001807 0.000000431 21 6 0.000000107 -0.000001392 0.000003102 22 6 0.000000391 -0.000002137 -0.000001520 23 6 -0.000000174 0.000000836 0.000000235 24 6 0.000000130 -0.000000360 -0.000001069 25 6 -0.000000035 0.000000161 0.000003903 26 6 0.000000203 -0.000001014 -0.000001324 27 6 -0.000000154 0.000000862 -0.000000713 28 6 0.000000091 -0.000000483 -0.000001137 29 6 -0.000000252 0.000001423 -0.000000580 30 6 -0.000000148 0.000000742 -0.000000756 31 6 -0.000000067 0.000001385 -0.000000674 32 1 0.000000243 -0.000001024 -0.000001509 33 1 0.000000176 -0.000001104 0.000001096 34 1 0.000000311 -0.000001866 0.000000783 35 1 -0.000000229 0.000001537 -0.000001847 36 1 -0.000000133 0.000001187 -0.000002102 37 1 0.000000010 0.000000528 -0.000003089 38 1 -0.000000260 0.000001162 0.000001392 39 1 -0.000000443 0.000002238 0.000000612 40 1 0.000000207 -0.000001093 -0.000000243 41 1 -0.000000516 0.000002711 0.000000660 42 1 0.000000323 -0.000002241 0.000002783 43 1 0.000000582 -0.000002897 -0.000001691 44 1 -0.000000343 0.000000970 0.000004716 45 1 0.000000415 -0.000001967 -0.000001643 46 1 -0.000000240 0.000001381 -0.000000552 47 1 0.000000240 -0.000000994 -0.000001331 48 1 -0.000000422 0.000002379 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000027 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 72 DE= -8.37D-11 DEPred=-4.11D-11 R= 2.04D+00 Trust test= 2.04D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00209 0.00284 0.00348 0.00521 Eigenvalues --- 0.00585 0.00976 0.01306 0.01471 0.01500 Eigenvalues --- 0.01799 0.01936 0.01963 0.02056 0.02064 Eigenvalues --- 0.02125 0.02134 0.02162 0.02164 0.02177 Eigenvalues --- 0.02180 0.02193 0.02202 0.02220 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02470 Eigenvalues --- 0.02506 0.02666 0.02794 0.02909 0.03896 Eigenvalues --- 0.04855 0.04957 0.05449 0.05601 0.05688 Eigenvalues --- 0.05754 0.05835 0.06241 0.06624 0.06972 Eigenvalues --- 0.07409 0.08193 0.08487 0.09321 0.12412 Eigenvalues --- 0.14666 0.14765 0.15707 0.15966 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16059 0.16090 0.16157 0.16822 0.17376 Eigenvalues --- 0.17807 0.18873 0.19814 0.21959 0.22245 Eigenvalues --- 0.22716 0.22947 0.23363 0.23891 0.24085 Eigenvalues --- 0.24356 0.24659 0.24818 0.24890 0.25017 Eigenvalues --- 0.25068 0.25789 0.25872 0.26233 0.26826 Eigenvalues --- 0.27826 0.28397 0.29315 0.29646 0.30945 Eigenvalues --- 0.32544 0.32794 0.34242 0.34439 0.34493 Eigenvalues --- 0.34513 0.34559 0.34825 0.34996 0.35351 Eigenvalues --- 0.35397 0.35423 0.35477 0.35508 0.35557 Eigenvalues --- 0.35564 0.35645 0.35773 0.36029 0.36059 Eigenvalues --- 0.36653 0.41374 0.42052 0.42410 0.42529 Eigenvalues --- 0.42909 0.44468 0.45077 0.45631 0.46328 Eigenvalues --- 0.46684 0.46769 0.47326 0.47482 0.47626 Eigenvalues --- 0.47878 0.48828 0.49331 0.50231 0.52199 Eigenvalues --- 0.53221 0.54229 0.55934 0.57014 0.61213 Eigenvalues --- 0.63575 0.66873 1.26466 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 72 71 70 69 68 67 66 65 64 63 RFO step: Lambda=-1.70085941D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64914 0.35086 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 -0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 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0.00000 0.00000 1.92778 A55 2.14421 0.00000 -0.00000 0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 -0.00000 -0.00000 0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 0.00000 2.10104 A71 2.07227 -0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 0.00000 2.10997 A73 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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=-1.191857D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572122 2 9 0 -3.568669 -1.110800 1.745512 3 9 0 -7.012475 -1.111381 -1.421992 4 8 0 -0.870879 0.268637 -1.268132 5 7 0 -2.116385 2.042198 0.709467 6 7 0 1.546305 -1.023601 0.239128 7 7 0 -1.807985 2.736017 -0.408232 8 7 0 -3.470239 3.763706 0.716471 9 7 0 8.641683 0.969505 -1.663930 10 6 0 -1.557701 -0.217210 -0.142852 11 6 0 -0.888936 -1.569573 0.262735 12 6 0 -1.426312 0.804078 1.011952 13 6 0 -3.036610 -0.461806 -0.473752 14 6 0 -0.805615 -2.526555 -0.929594 15 6 0 0.475067 -1.390087 0.874458 16 6 0 -3.968622 -0.892783 0.471565 17 6 0 -3.517896 -0.263985 -1.770260 18 6 0 2.648262 -0.974209 1.063729 19 6 0 -5.305125 -1.117979 0.185324 20 6 0 -4.850769 -0.476828 -2.109095 21 6 0 -3.108933 2.666764 1.363153 22 6 0 2.400800 -1.320533 2.369777 23 6 0 -5.723942 -0.900680 -1.119206 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650088 3.756352 -0.359963 26 6 0 5.123698 -0.597671 1.256095 27 6 0 4.007710 -0.131798 -0.833839 28 6 0 6.332102 -0.203634 0.705813 29 6 0 5.211390 0.263947 -1.395409 30 6 0 6.383518 0.231315 -0.627075 31 6 0 7.628237 0.638155 -1.199054 32 1 0 -1.532962 -2.012617 1.028641 33 1 0 -0.366517 1.026407 1.160742 34 1 0 -1.844486 0.412598 1.939197 35 1 0 -0.148429 -2.116420 -1.697677 36 1 0 -1.795875 -2.689930 -1.362437 37 1 0 -0.407190 -3.492155 -0.607338 38 1 0 -1.058947 1.225556 -1.330602 39 1 0 -2.811905 0.059115 -2.526912 40 1 0 -5.991244 -1.450705 0.954941 41 1 0 -5.211340 -0.319934 -3.119402 42 1 0 -3.524143 2.297197 2.290480 43 1 0 3.083841 -1.358027 3.206303 44 1 0 -2.663343 4.517494 -1.128033 45 1 0 5.106100 -0.938932 2.285894 46 1 0 3.096001 -0.108553 -1.420101 47 1 0 7.239280 -0.232799 1.299885 48 1 0 5.250655 0.599837 -2.426248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082415 3.622694 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128017 4.799545 7 N 5.939299 4.747275 6.551098 2.775890 1.351201 8 N 7.163226 4.982913 6.394289 4.786526 2.190105 9 N 9.353917 12.846971 15.793710 9.546555 11.068862 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478720 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976345 4.400749 5.650316 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824598 6.104839 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144290 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633728 11.135701 5.195174 6.600197 25 C 7.080879 5.382005 6.622171 4.019268 2.089699 26 C 4.705557 8.721243 12.438759 6.561796 7.725705 27 C 4.975190 8.063065 11.079259 4.914223 6.679266 28 C 6.080284 9.996459 13.543607 7.483477 8.741893 29 C 6.293190 9.425749 12.301020 6.083602 7.828727 30 C 6.768108 10.318744 13.486562 7.282762 8.792837 31 C 8.193124 11.708971 14.746559 8.507425 10.028531 32 H 2.769297 2.339077 6.069834 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350450 3.354936 2.059554 35 H 4.380743 4.956296 6.942711 2.528821 5.192427 36 H 4.784364 3.910984 5.450530 3.101231 5.175766 37 H 3.818533 4.604531 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570877 2.609188 5.840919 5.222563 41 H 8.358549 5.195308 2.598399 4.755336 5.460645 42 H 5.871154 3.451582 6.129381 4.880429 2.132232 43 H 2.447696 6.815491 11.109345 6.189217 6.696123 44 H 8.014980 6.383931 7.119381 4.613604 3.130920 45 H 4.437185 8.693283 12.674305 7.057875 7.970981 46 H 4.904184 7.446034 10.158097 3.987668 6.027416 47 H 6.780323 10.852706 14.535922 8.521786 9.646381 48 H 7.116509 9.905066 12.422606 6.238918 8.135501 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672063 12.655928 0.000000 10 C 3.229710 2.975672 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574089 2.427960 3.608926 10.418840 1.547212 13 C 4.671929 3.426351 4.411305 11.825722 1.535088 14 C 3.025940 5.382493 7.026886 10.100155 2.552973 15 C 1.298270 4.886958 6.492456 8.871567 2.557871 16 C 5.521373 4.313999 4.689484 12.924715 2.578071 17 C 5.500981 3.711998 4.733751 12.222445 2.548138 18 C 1.377212 5.982524 7.746256 6.865803 4.440609 19 C 6.852291 5.237898 5.242115 14.222896 3.868109 20 C 6.836349 4.740658 5.279376 13.577051 3.844191 21 C 6.045946 2.198878 1.323639 12.252383 3.604398 22 C 2.314734 6.472001 7.940529 7.775841 4.816675 23 C 7.397072 5.391268 5.495942 14.497086 4.333354 24 C 2.453501 6.693218 8.587767 5.395767 5.548773 25 C 6.388785 1.323839 1.353296 11.703459 4.126699 26 C 3.743445 7.869670 9.652386 4.833095 6.836878 27 C 2.829326 6.498294 8.573105 4.834835 5.608793 28 C 4.877909 8.726034 10.574771 3.510855 7.935327 29 C 4.214539 7.507149 9.595782 3.512382 6.900798 30 C 5.071859 8.568673 10.553645 2.592161 7.968602 31 C 6.466815 9.698903 11.688219 1.163175 9.285940 32 H 3.329169 4.968880 6.100525 10.939214 2.143944 33 H 2.951405 2.731716 4.162123 9.440852 2.159829 34 H 4.055905 3.303034 3.920211 11.101911 2.194045 35 H 2.795996 5.288000 7.172058 9.316122 2.830287 36 H 4.063476 5.509225 6.983894 11.064583 2.767392 37 H 3.259817 6.386862 7.986379 10.144205 3.502097 38 H 3.782869 1.921801 4.055496 9.709732 1.934187 39 H 5.274206 3.558436 4.967588 11.522075 2.707975 40 H 7.583499 6.073429 5.796760 15.061158 4.731064 41 H 7.578960 5.317152 5.866981 13.988827 4.713754 42 H 6.398842 3.228127 2.151990 12.861083 4.013757 43 H 3.358569 7.331850 8.682590 7.747657 5.836285 44 H 7.091826 2.103190 2.149761 11.860819 4.960892 45 H 4.107135 8.280588 9.906133 5.634145 7.129231 46 H 2.447838 5.758866 7.916744 5.654755 4.827019 47 H 5.844702 9.673911 11.445795 3.492344 8.914517 48 H 4.843758 7.645918 9.794934 3.495262 7.227391 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446025 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827484 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628691 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530079 24 C 4.940441 5.564982 7.047595 5.331953 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702771 8.342749 6.607162 4.731103 27 C 5.219848 5.814757 7.061233 5.377000 4.120817 28 C 7.362438 7.829571 9.446205 7.682287 5.978375 29 C 6.582189 7.081399 8.331007 6.648928 5.506440 30 C 7.544770 8.000495 9.446838 7.705907 6.308196 31 C 8.919256 9.322067 10.745927 9.012095 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744483 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628821 5.714711 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935831 6.405299 5.620931 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358564 6.879928 8.610866 6.914353 4.862320 46 H 4.565768 5.215274 6.215246 4.616269 3.711687 47 H 8.302442 8.732154 10.430348 8.657496 6.875673 48 H 7.044966 7.512977 8.580098 6.978016 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385239 2.783487 8.003038 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768869 4.309852 6.818477 4.531536 4.997266 22 C 6.660008 7.299805 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803908 1.470274 9.269671 9.172502 25 C 4.903512 4.348004 7.244144 5.577245 5.081562 26 C 9.130874 9.162277 2.511289 10.496552 10.527540 27 C 8.118193 7.584794 2.481637 9.420198 8.956449 28 C 10.326409 10.156626 3.780551 11.684690 11.534944 29 C 9.439081 8.753266 3.761651 10.724063 10.114600 30 C 10.470789 9.979489 4.273669 11.794277 11.353724 31 C 11.816170 11.197161 5.702636 13.125256 12.561725 32 H 2.738029 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493002 3.619499 5.471716 5.749787 34 H 2.893081 4.125305 4.782726 4.170702 5.120301 35 H 4.560349 3.845789 4.092858 5.579793 4.996952 36 H 3.363648 3.002813 5.346058 4.145048 3.845477 37 H 4.539225 4.631410 4.297476 5.500435 5.576097 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698917 4.800969 7.092644 4.389420 5.367626 43 H 7.578422 8.339427 2.219836 8.919567 9.591037 44 H 5.790818 4.899516 7.948319 6.361012 5.539907 45 H 9.254431 9.554122 2.745159 10.622525 10.893516 46 H 7.355427 6.624983 2.668190 8.612504 7.985079 47 H 11.257832 11.186760 4.656491 12.624891 12.563836 48 H 9.778564 8.835383 4.629256 11.008891 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072183 8.852158 0.000000 24 C 7.805598 2.539339 9.806887 0.000000 25 C 2.089705 7.664053 5.631428 7.930235 0.000000 26 C 8.856874 3.029355 11.108788 1.403345 9.055436 27 C 7.956465 3.776031 9.766149 1.402929 7.724542 28 C 9.889611 4.412639 12.213303 2.425529 9.874062 29 C 9.089058 4.958490 11.000642 2.426026 8.664403 30 C 9.999952 5.220288 12.170218 2.803608 9.700684 31 C 11.223501 6.625641 13.440799 4.232594 10.773634 32 H 4.948959 4.213325 4.838798 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641719 3.870379 34 H 2.648002 4.605605 5.111624 6.043723 4.137127 35 H 6.404070 4.865818 5.735765 4.895352 6.522057 36 H 6.152003 5.780723 4.323226 6.395746 6.579452 37 H 7.008176 4.632922 5.936801 5.357810 7.591617 38 H 3.679109 5.669676 5.131057 5.619080 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288521 40 H 5.042610 8.511469 2.162420 9.983786 6.325009 41 H 5.782195 9.438059 2.144950 9.846250 5.548930 42 H 1.081164 6.942564 5.166381 8.195492 3.149278 43 H 7.612266 1.080614 9.823250 2.949017 8.470718 44 H 3.135245 8.483087 6.222858 8.493051 1.081409 45 H 9.018828 2.733369 11.352796 2.164893 9.444824 46 H 7.345072 4.039230 8.860552 2.146571 7.005635 47 H 10.746952 5.073335 13.203908 3.408825 10.792036 48 H 9.408212 5.900115 11.153550 3.409494 8.755276 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393288 33 H 5.726185 4.945064 6.825794 6.182905 7.027905 34 H 7.074098 6.498792 8.292019 7.805581 8.620828 35 H 6.231107 4.685982 7.171666 5.872407 7.023132 36 H 7.688612 6.364359 8.747763 7.604489 8.716474 37 H 6.514687 5.552895 7.612936 6.804249 7.744568 38 H 6.945521 5.268795 7.798537 6.343975 7.541469 39 H 8.815685 7.029231 9.702186 8.105277 9.391211 40 H 11.151695 10.242966 12.388790 11.574247 12.588356 41 H 11.226536 9.500004 12.161285 10.580471 11.872502 42 H 9.177983 8.508243 10.291301 9.696877 10.532889 43 H 2.922750 4.322027 4.258670 5.322877 5.301761 44 H 9.617016 8.136671 10.323278 8.954081 10.023372 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344787 3.257870 0.000000 34 H 9.981582 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253879 4.743354 0.000000 36 H 9.995836 2.499026 4.713880 4.530876 1.776339 37 H 9.054152 2.476454 4.852336 4.878295 1.774386 38 H 8.708015 4.034412 2.593437 3.459705 3.483186 39 H 10.540164 4.309261 4.529279 4.583338 3.537611 40 H 13.946086 4.494158 6.149471 4.651480 6.451206 41 H 13.017696 5.796715 6.603375 6.120599 5.557133 42 H 11.802747 4.912386 3.586337 2.548795 6.839653 43 H 6.636524 5.146413 4.666350 5.387864 5.922141 44 H 10.998679 6.969315 4.764618 5.189277 7.117450 45 H 4.581838 6.841829 5.922674 7.089251 6.698163 46 H 4.598652 5.572171 4.465189 5.997074 3.825558 47 H 2.674798 8.955086 7.710585 9.129079 8.192170 48 H 2.675887 8.048517 6.678404 8.332659 6.087608 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950459 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418890 7.185356 4.509750 5.359437 4.681563 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667694 4.675048 7.143746 45 H 8.000849 6.729495 7.468056 9.319549 11.188583 46 H 5.531481 4.937782 4.364796 6.013027 9.487898 47 H 9.734449 8.528154 8.826485 10.758992 13.290939 48 H 7.849067 7.215542 6.434519 8.081298 11.917108 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606894 0.000000 44 H 5.818810 4.166165 9.291843 0.000000 45 H 11.664045 9.217030 2.261045 10.089188 0.000000 46 H 8.481993 7.961303 4.792175 7.392946 4.297025 47 H 13.211950 11.101056 4.708316 11.248201 2.453833 48 H 10.525197 10.105722 6.344600 8.925511 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797032268 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 744. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2135 1090. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 744. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3055 1660. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000475 -0.000002374 -0.000001744 2 9 0.000000337 -0.000001708 -0.000000435 3 9 -0.000000195 0.000001089 0.000000242 4 8 -0.000000225 0.000001146 0.000000424 5 7 0.000000015 -0.000000762 0.000002362 6 7 0.000000230 -0.000000196 -0.000001169 7 7 -0.000000090 0.000000188 0.000002945 8 7 0.000000032 -0.000000717 0.000004090 9 7 -0.000000254 0.000001811 -0.000000489 10 6 0.000000010 0.000000047 0.000000189 11 6 0.000000053 -0.000000231 -0.000001217 12 6 0.000000076 -0.000000869 0.000001048 13 6 -0.000000074 0.000000339 0.000000154 14 6 -0.000000048 0.000000776 -0.000002129 15 6 0.000000110 -0.000000907 -0.000001134 16 6 0.000000007 -0.000000662 0.000000049 17 6 -0.000000273 0.000001524 0.000000418 18 6 0.000000149 -0.000000903 -0.000001235 19 6 0.000000179 -0.000000325 -0.000000034 20 6 -0.000000423 0.000001760 0.000000463 21 6 0.000000284 -0.000001481 0.000003045 22 6 0.000000504 -0.000002135 -0.000001574 23 6 -0.000000141 0.000000851 0.000000155 24 6 0.000000093 -0.000000358 -0.000001133 25 6 -0.000000306 0.000000330 0.000004052 26 6 0.000000188 -0.000001048 -0.000001340 27 6 -0.000000147 0.000000866 -0.000000666 28 6 0.000000157 -0.000000514 -0.000001079 29 6 -0.000000315 0.000001434 -0.000000575 30 6 -0.000000143 0.000000751 -0.000000777 31 6 -0.000000197 0.000001331 -0.000000616 32 1 0.000000215 -0.000001014 -0.000001540 33 1 0.000000152 -0.000001111 0.000001092 34 1 0.000000322 -0.000001900 0.000000772 35 1 -0.000000214 0.000001566 -0.000001849 36 1 -0.000000161 0.000001193 -0.000002112 37 1 0.000000001 0.000000538 -0.000003073 38 1 -0.000000247 0.000001188 0.000001396 39 1 -0.000000406 0.000002235 0.000000601 40 1 0.000000193 -0.000001082 -0.000000285 41 1 -0.000000507 0.000002713 0.000000663 42 1 0.000000289 -0.000002247 0.000002819 43 1 0.000000574 -0.000002884 -0.000001701 44 1 -0.000000307 0.000000917 0.000004710 45 1 0.000000411 -0.000001978 -0.000001659 46 1 -0.000000216 0.000001403 -0.000000517 47 1 0.000000241 -0.000000996 -0.000001368 48 1 -0.000000409 0.000002406 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001283 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 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 73 DE= 1.91D-11 DEPred=-1.19D-11 R=-1.60D+00 Trust test=-1.60D+00 RLast= 6.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00251 0.00277 0.00351 0.00509 Eigenvalues --- 0.00566 0.00973 0.01307 0.01471 0.01495 Eigenvalues --- 0.01799 0.01908 0.01965 0.02053 0.02064 Eigenvalues --- 0.02125 0.02134 0.02157 0.02164 0.02176 Eigenvalues --- 0.02178 0.02192 0.02202 0.02218 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02286 0.02466 Eigenvalues --- 0.02506 0.02672 0.02777 0.02913 0.03885 Eigenvalues --- 0.04797 0.04951 0.05450 0.05598 0.05685 Eigenvalues --- 0.05729 0.05839 0.06229 0.06624 0.06956 Eigenvalues --- 0.07395 0.08105 0.08477 0.09309 0.12281 Eigenvalues --- 0.14292 0.14678 0.15685 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16011 Eigenvalues --- 0.16060 0.16084 0.16146 0.16804 0.17373 Eigenvalues --- 0.17774 0.18870 0.19949 0.21957 0.22182 Eigenvalues --- 0.22682 0.22769 0.23355 0.23791 0.24098 Eigenvalues --- 0.24275 0.24649 0.24821 0.24897 0.25018 Eigenvalues --- 0.25062 0.25787 0.25864 0.26200 0.26788 Eigenvalues --- 0.27784 0.28360 0.29333 0.29639 0.30855 Eigenvalues --- 0.32538 0.32805 0.34161 0.34438 0.34486 Eigenvalues --- 0.34506 0.34546 0.34827 0.34903 0.35258 Eigenvalues --- 0.35395 0.35419 0.35477 0.35514 0.35547 Eigenvalues --- 0.35566 0.35636 0.35736 0.36012 0.36036 Eigenvalues --- 0.36516 0.41359 0.42013 0.42306 0.42412 Eigenvalues --- 0.42917 0.44210 0.45004 0.45643 0.46339 Eigenvalues --- 0.46683 0.46717 0.47320 0.47492 0.47600 Eigenvalues --- 0.47796 0.48841 0.49376 0.50186 0.52174 Eigenvalues --- 0.53241 0.54095 0.55903 0.56959 0.61151 Eigenvalues --- 0.63529 0.66933 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 73 72 71 70 69 68 67 66 65 64 RFO step: Lambda=-1.03953756D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.59951 0.40049 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001028 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.405531D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720592 2.572120 2 9 0 -3.568667 -1.110795 1.745515 3 9 0 -7.012478 -1.111376 -1.421982 4 8 0 -0.870879 0.268629 -1.268138 5 7 0 -2.116377 2.042198 0.709459 6 7 0 1.546303 -1.023604 0.239128 7 7 0 -1.807980 2.736012 -0.408242 8 7 0 -3.470224 3.763711 0.716464 9 7 0 8.641677 0.969525 -1.663922 10 6 0 -1.557701 -0.217214 -0.142855 11 6 0 -0.888938 -1.569577 0.262735 12 6 0 -1.426307 0.804076 1.011946 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805618 -2.526562 -0.929593 15 6 0 0.475066 -1.390093 0.874457 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517899 -0.263989 -1.770259 18 6 0 2.648260 -0.974214 1.063729 19 6 0 -5.305125 -1.117974 0.185331 20 6 0 -4.850773 -0.476830 -2.109091 21 6 0 -3.108920 2.666770 1.363148 22 6 0 2.400799 -1.320541 2.369776 23 6 0 -5.723945 -0.900678 -1.119199 24 6 0 3.942810 -0.566296 0.498532 25 6 0 -2.650078 3.756351 -0.359973 26 6 0 5.123697 -0.597682 1.256093 27 6 0 4.007705 -0.131784 -0.833833 28 6 0 6.332100 -0.203639 0.705813 29 6 0 5.211384 0.263966 -1.395402 30 6 0 6.383514 0.231325 -0.627070 31 6 0 7.628232 0.638170 -1.199047 32 1 0 -1.532965 -2.012619 1.028641 33 1 0 -0.366512 1.026404 1.160734 34 1 0 -1.844481 0.412600 1.939193 35 1 0 -0.148430 -2.116429 -1.697677 36 1 0 -1.795879 -2.689935 -1.362437 37 1 0 -0.407196 -3.492162 -0.607335 38 1 0 -1.058946 1.225548 -1.330610 39 1 0 -2.811908 0.059107 -2.526914 40 1 0 -5.991245 -1.450697 0.954949 41 1 0 -5.211345 -0.319939 -3.119398 42 1 0 -3.524128 2.297207 2.290478 43 1 0 3.083840 -1.358036 3.206302 44 1 0 -2.663333 4.517490 -1.128046 45 1 0 5.106101 -0.938954 2.285888 46 1 0 3.095994 -0.108531 -1.420093 47 1 0 7.239280 -0.232812 1.299882 48 1 0 5.250647 0.599869 -2.426237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082420 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332890 8.718930 3.128016 4.799539 7 N 5.939305 4.747274 6.551097 2.775889 1.351201 8 N 7.163230 4.982915 6.394294 4.786527 2.190105 9 N 9.353917 12.846964 15.793710 9.546551 11.068844 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098174 6.385163 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025498 4.303884 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255690 9.976344 4.400750 5.650311 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665474 21 C 5.965235 3.824600 6.104843 4.205184 1.342587 22 C 1.712817 6.005681 10.150417 5.144293 5.871077 23 C 7.495344 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633723 11.135701 5.195174 6.600188 25 C 7.080884 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721239 12.438759 6.561797 7.725701 27 C 4.975189 8.063058 11.079258 4.914218 6.679247 28 C 6.080284 9.996454 13.543607 7.483478 8.741886 29 C 6.293190 9.425742 12.301020 6.083597 7.828706 30 C 6.768107 10.318738 13.486562 7.282759 8.792822 31 C 8.193124 11.708965 14.746559 8.507422 10.028514 32 H 2.769297 2.339076 6.069832 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416207 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942715 2.528821 5.192427 36 H 4.784362 3.910988 5.450533 3.101228 5.175766 37 H 3.818529 4.604532 7.068348 3.846454 5.940066 38 H 5.212963 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871157 3.451585 6.129387 4.880431 2.132232 43 H 2.447696 6.815488 11.109343 6.189221 6.696124 44 H 8.014986 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693280 12.674304 7.057878 7.970984 46 H 4.904184 7.446026 10.158096 3.987659 6.027391 47 H 6.780323 10.852703 14.535923 8.521787 9.646377 48 H 7.116509 9.905058 12.422606 6.238910 8.135475 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611734 10.672045 12.655903 0.000000 10 C 3.229708 2.975671 4.499327 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574084 2.427960 3.608926 10.418827 1.547212 13 C 4.671928 3.426351 4.411308 11.825719 1.535088 14 C 3.025942 5.382492 7.026888 10.100161 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521371 4.313998 4.689487 12.924711 2.578071 17 C 5.500981 3.711997 4.733755 12.222445 2.548138 18 C 1.377212 5.982520 7.746249 6.865803 4.440608 19 C 6.852290 5.237897 5.242119 14.222893 3.868109 20 C 6.836349 4.740657 5.279381 13.577051 3.844191 21 C 6.045939 2.198878 1.323639 12.252360 3.604399 22 C 2.314734 6.472003 7.940527 7.775840 4.816675 23 C 7.397071 5.391267 5.495947 14.497085 4.333354 24 C 2.453501 6.693210 8.587755 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703436 4.126699 26 C 3.743445 7.869668 9.652380 4.833095 6.836877 27 C 2.829327 6.498275 8.573082 4.834835 5.608787 28 C 4.877909 8.726029 10.574760 3.510855 7.935325 29 C 4.214540 7.507128 9.595755 3.512382 6.900791 30 C 5.071859 8.568659 10.553625 2.592162 7.968597 31 C 6.466815 9.698887 11.688196 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951398 2.731717 4.162122 9.440836 2.159829 34 H 4.055900 3.303034 3.920211 11.101897 2.194045 35 H 2.795997 5.287999 7.172060 9.316128 2.830288 36 H 4.063477 5.509223 6.983896 11.064589 2.767391 37 H 3.259822 6.386861 7.986381 10.144217 3.502097 38 H 3.782867 1.921800 4.055496 9.709724 1.934187 39 H 5.274207 3.558435 4.967592 11.522076 2.707974 40 H 7.583498 6.073428 5.796763 15.061154 4.731064 41 H 7.578961 5.317151 5.866987 13.988830 4.713754 42 H 6.398835 3.228127 2.151990 12.861059 4.013759 43 H 3.358569 7.331853 8.682589 7.747656 5.836286 44 H 7.091821 2.103190 2.149761 11.860796 4.960892 45 H 4.107134 8.280593 9.906135 5.634145 7.129232 46 H 2.447839 5.758839 7.916714 5.654755 4.827010 47 H 5.844702 9.673909 11.445788 3.492344 8.914517 48 H 4.843759 7.645889 9.794900 3.495262 7.227382 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446020 5.911359 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844867 5.827483 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090938 2.798387 5.183568 6.530078 24 C 4.940442 5.564974 7.047593 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702767 8.342749 6.607162 4.731103 27 C 5.219849 5.814742 7.061230 5.377008 4.120818 28 C 7.362438 7.829565 9.446204 7.682288 5.978375 29 C 6.582190 7.081383 8.331003 6.648936 5.506440 30 C 7.544770 8.000483 9.446835 7.705912 6.308196 31 C 8.919256 9.322054 10.745924 9.012101 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766334 1.089913 2.829852 4.236489 3.124686 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781972 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621361 6.467095 41 H 5.628820 5.714711 3.427687 5.392111 7.030745 42 H 5.099803 2.874880 3.935835 6.405302 5.620930 43 H 4.948970 5.461809 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358563 6.879930 8.610867 6.914350 4.862319 46 H 4.565769 5.215254 6.215240 4.616280 3.711687 47 H 8.302442 8.732150 10.430348 8.657496 6.875673 48 H 7.044967 7.512957 8.580093 6.978027 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823300 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768873 4.309855 6.818470 4.531540 4.997271 22 C 6.660007 7.299806 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803908 1.470274 9.269669 9.172502 25 C 4.903513 4.348006 7.244139 5.577246 5.081564 26 C 9.130872 9.162278 2.511289 10.496551 10.527541 27 C 8.118189 7.584793 2.481637 9.420195 8.956448 28 C 10.326406 10.156626 3.780551 11.684688 11.534946 29 C 9.439076 8.753264 3.761651 10.724059 10.114600 30 C 10.470785 9.979489 4.273669 11.794274 11.353725 31 C 11.816167 11.197161 5.702636 13.125253 12.561726 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619493 5.471715 5.749788 34 H 2.893080 4.125305 4.782720 4.170701 5.120301 35 H 4.560352 3.845792 4.092858 5.579797 4.996956 36 H 3.363652 3.002813 5.346059 4.145052 3.845478 37 H 4.539226 4.631411 4.297479 5.500436 5.576098 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698922 4.800974 7.092636 4.389425 5.367632 43 H 7.578420 8.339428 2.219836 8.919565 9.591038 44 H 5.790818 4.899517 7.948315 6.361013 5.539908 45 H 9.254430 9.554123 2.745159 10.622524 10.893518 46 H 7.355422 6.624980 2.668190 8.612501 7.985078 47 H 11.257830 11.186762 4.656491 12.624890 12.563838 48 H 9.778558 8.835381 4.629256 11.008887 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072187 8.852157 0.000000 24 C 7.805586 2.539339 9.806886 0.000000 25 C 2.089705 7.664053 5.631429 7.930226 0.000000 26 C 8.856867 3.029355 11.108787 1.403345 9.055432 27 C 7.956443 3.776031 9.766148 1.402929 7.724520 28 C 9.889601 4.412638 12.213302 2.425529 9.874054 29 C 9.089033 4.958490 11.000641 2.426026 8.664378 30 C 9.999933 5.220287 12.170217 2.803607 9.700667 31 C 11.223480 6.625641 13.440798 4.232593 10.773614 32 H 4.948961 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824649 6.133011 4.641709 3.870379 34 H 2.648002 4.605603 5.111624 6.043714 4.137127 35 H 6.404072 4.865817 5.735769 4.895354 6.522058 36 H 6.152006 5.780722 4.323229 6.395749 6.579452 37 H 7.008178 4.632921 5.936801 5.357816 7.591617 38 H 3.679109 5.669679 5.131057 5.619077 3.143056 39 H 4.692622 7.283771 3.373841 7.427696 4.288523 40 H 5.042614 8.511467 2.162420 9.983783 6.325010 41 H 5.782200 9.438059 2.144950 9.846251 5.548932 42 H 1.081164 6.942561 5.166387 8.195480 3.149278 43 H 7.612264 1.080614 9.823248 2.949017 8.470719 44 H 3.135245 8.483089 6.222859 8.493042 1.081409 45 H 9.018828 2.733369 11.352795 2.164893 9.444828 46 H 7.345045 4.039229 8.860550 2.146571 7.005606 47 H 10.746945 5.073335 13.203908 3.408825 10.792032 48 H 9.408182 5.900115 11.153549 3.409494 8.755243 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726181 4.945045 6.825787 6.182885 7.027891 34 H 7.074094 6.498778 8.292012 7.805565 8.620816 35 H 6.231106 4.685990 7.171667 5.872415 7.023136 36 H 7.688612 6.364365 8.747764 7.604496 8.716478 37 H 6.514688 5.552909 7.612940 6.804263 7.744578 38 H 6.945522 5.268785 7.798536 6.343964 7.541463 39 H 8.815688 7.029231 9.702188 8.105277 9.391211 40 H 11.151693 10.242962 12.388788 11.574244 12.588353 41 H 11.226538 9.500005 12.161287 10.580472 11.872504 42 H 9.177975 8.508221 10.291289 9.696853 10.532869 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617013 8.136649 10.323271 8.954056 10.023354 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344772 3.257870 0.000000 34 H 9.981569 2.609183 1.779648 0.000000 35 H 8.265163 3.059497 4.253877 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530877 1.776339 37 H 9.054163 2.476453 4.852335 4.878295 1.774386 38 H 8.708007 4.034412 2.593437 3.459705 3.483186 39 H 10.540164 4.309259 4.529279 4.583338 3.537613 40 H 13.946082 4.494157 6.149471 4.651479 6.451210 41 H 13.017698 5.796713 6.603376 6.120599 5.557137 42 H 11.802725 4.912389 3.586335 2.548795 6.839656 43 H 6.636523 5.146414 4.666351 5.387863 5.922140 44 H 10.998658 6.969316 4.764618 5.189277 7.117450 45 H 4.581838 6.841828 5.922676 7.089251 6.698159 46 H 4.598652 5.572173 4.465164 5.997056 3.825571 47 H 2.674798 8.955086 7.710581 9.129074 8.192169 48 H 2.675887 8.048519 6.678381 8.332640 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950463 6.147350 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418895 7.185359 4.509751 5.359441 4.681568 43 H 6.816083 5.593358 6.664919 8.344933 9.350633 44 H 7.263222 8.337615 3.667693 4.675049 7.143747 45 H 8.000845 6.729491 7.468061 9.319552 11.188581 46 H 5.531491 4.937800 4.364780 6.013025 9.487895 47 H 9.734449 8.528156 8.826486 10.758995 13.290937 48 H 7.849077 7.215560 6.434504 8.081296 11.917104 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483426 7.606890 0.000000 44 H 5.818812 4.166165 9.291844 0.000000 45 H 11.664047 9.217028 2.261046 10.089194 0.000000 46 H 8.481994 7.961277 4.792174 7.392917 4.297025 47 H 13.211953 11.101047 4.708316 11.248198 2.453833 48 H 10.525198 10.105693 6.344599 8.925477 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798928456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1630. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 2621 2190. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1630. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000501 -0.000002347 -0.000001686 2 9 0.000000301 -0.000001719 -0.000000502 3 9 -0.000000190 0.000001083 0.000000221 4 8 -0.000000216 0.000001139 0.000000434 5 7 0.000000044 -0.000000752 0.000002320 6 7 0.000000179 -0.000000174 -0.000001162 7 7 -0.000000138 0.000000053 0.000003220 8 7 -0.000000026 -0.000000651 0.000004009 9 7 -0.000000202 0.000001814 -0.000000520 10 6 0.000000037 0.000000122 0.000000201 11 6 0.000000129 -0.000000313 -0.000001212 12 6 0.000000036 -0.000000748 0.000001048 13 6 -0.000000066 0.000000283 0.000000257 14 6 -0.000000076 0.000000776 -0.000002124 15 6 0.000000071 -0.000000856 -0.000001174 16 6 -0.000000003 -0.000000653 0.000000120 17 6 -0.000000315 0.000001536 0.000000331 18 6 0.000000267 -0.000000938 -0.000001134 19 6 0.000000164 -0.000000325 -0.000000119 20 6 -0.000000448 0.000001763 0.000000453 21 6 0.000000447 -0.000001645 0.000002940 22 6 0.000000450 -0.000002116 -0.000001646 23 6 -0.000000106 0.000000835 0.000000272 24 6 0.000000029 -0.000000357 -0.000001157 25 6 -0.000000340 0.000000440 0.000004019 26 6 0.000000214 -0.000001018 -0.000001340 27 6 -0.000000078 0.000000876 -0.000000686 28 6 0.000000164 -0.000000448 -0.000001229 29 6 -0.000000212 0.000001414 -0.000000501 30 6 -0.000000039 0.000000782 -0.000000836 31 6 -0.000000490 0.000001239 -0.000000473 32 1 0.000000226 -0.000001017 -0.000001532 33 1 0.000000158 -0.000001145 0.000001089 34 1 0.000000331 -0.000001892 0.000000749 35 1 -0.000000203 0.000001569 -0.000001872 36 1 -0.000000168 0.000001188 -0.000002118 37 1 0.000000005 0.000000537 -0.000003083 38 1 -0.000000257 0.000001175 0.000001386 39 1 -0.000000387 0.000002256 0.000000586 40 1 0.000000219 -0.000001083 -0.000000283 41 1 -0.000000498 0.000002718 0.000000659 42 1 0.000000274 -0.000002241 0.000002827 43 1 0.000000555 -0.000002894 -0.000001719 44 1 -0.000000318 0.000000947 0.000004707 45 1 0.000000414 -0.000001968 -0.000001632 46 1 -0.000000223 0.000001383 -0.000000539 47 1 0.000000206 -0.000000994 -0.000001348 48 1 -0.000000424 0.000002365 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004707 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000238 RMS 0.000000047 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= -4.55D-13 DEPred=-3.41D-12 R= 1.34D-01 Trust test= 1.34D-01 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00192 0.00275 0.00347 0.00533 Eigenvalues --- 0.00585 0.00975 0.01313 0.01472 0.01496 Eigenvalues --- 0.01799 0.01931 0.01965 0.02055 0.02064 Eigenvalues --- 0.02125 0.02134 0.02161 0.02164 0.02177 Eigenvalues --- 0.02179 0.02193 0.02202 0.02219 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02287 0.02467 Eigenvalues --- 0.02506 0.02667 0.02786 0.02911 0.03899 Eigenvalues --- 0.04852 0.04955 0.05451 0.05602 0.05688 Eigenvalues --- 0.05753 0.05839 0.06262 0.06626 0.06971 Eigenvalues --- 0.07420 0.08187 0.08487 0.09316 0.12438 Eigenvalues --- 0.14658 0.14793 0.15790 0.15966 0.16000 Eigenvalues --- 0.16001 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16066 0.16087 0.16159 0.16852 0.17367 Eigenvalues --- 0.17795 0.18873 0.19987 0.21959 0.22281 Eigenvalues --- 0.22724 0.22948 0.23380 0.23918 0.24094 Eigenvalues --- 0.24354 0.24657 0.24795 0.24895 0.25018 Eigenvalues --- 0.25065 0.25801 0.25864 0.26391 0.26853 Eigenvalues --- 0.27817 0.28457 0.29324 0.29648 0.30978 Eigenvalues --- 0.32569 0.32803 0.34333 0.34439 0.34501 Eigenvalues --- 0.34511 0.34591 0.34825 0.34988 0.35305 Eigenvalues --- 0.35394 0.35423 0.35482 0.35511 0.35555 Eigenvalues --- 0.35572 0.35638 0.35720 0.36031 0.36047 Eigenvalues --- 0.36494 0.41397 0.42034 0.42394 0.42533 Eigenvalues --- 0.42946 0.44643 0.45057 0.45633 0.46349 Eigenvalues --- 0.46688 0.46770 0.47386 0.47475 0.47628 Eigenvalues --- 0.47866 0.48885 0.49391 0.50349 0.52242 Eigenvalues --- 0.53316 0.53999 0.55963 0.57082 0.61463 Eigenvalues --- 0.63575 0.66798 1.26516 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 74 73 72 71 70 69 68 67 66 65 RFO step: Lambda=-2.28557185D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45063 0.54937 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000816 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 0.00000 2.61982 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 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 -0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 0.00000 2.10104 A71 2.07227 -0.00000 -0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 -0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 -0.00000 0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 -0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 -0.00000 0.00000 2.09144 A79 2.10000 -0.00000 -0.00000 0.00000 -0.00000 2.10000 A80 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 -0.00000 0.00000 -0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 A85 3.14122 0.00000 0.00000 -0.00000 0.00000 3.14122 D1 0.00660 0.00000 -0.00000 0.00000 -0.00000 0.00660 D2 3.12111 0.00000 -0.00000 0.00000 -0.00000 3.12111 D3 -0.00426 -0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 0.00000 -0.00000 0.00000 3.13342 D5 -2.79782 -0.00000 -0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 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0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D25 -3.14101 -0.00000 -0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 -0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 -0.00000 -0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 -0.00000 -0.00000 -0.00000 -0.00000 -2.98203 D33 -2.98591 -0.00000 -0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81757 -0.00000 -0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 -0.00000 -0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 -0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 -0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 -0.00000 -0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 -0.00000 0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 -0.00000 0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 -3.13857 D78 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 0.00000 -0.00000 0.00000 0.00000 0.00166 D89 -3.05099 -0.00000 -0.00000 0.00000 -0.00000 -3.05100 D90 0.09120 -0.00000 -0.00000 0.00000 -0.00000 0.09120 D91 0.09485 -0.00000 -0.00000 0.00000 -0.00000 0.09485 D92 -3.04614 -0.00000 -0.00001 0.00000 -0.00000 -3.04615 D93 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 -0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00421 -0.00000 -0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00000 0.00000 -0.00000 -3.13035 D105 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00000 0.00000 3.13250 D112 -0.00575 -0.00000 0.00000 -0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-3.998951D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572122 2 9 0 -3.568668 -1.110800 1.745512 3 9 0 -7.012475 -1.111383 -1.421990 4 8 0 -0.870879 0.268636 -1.268133 5 7 0 -2.116384 2.042198 0.709465 6 7 0 1.546305 -1.023601 0.239129 7 7 0 -1.807984 2.736017 -0.408233 8 7 0 -3.470237 3.763707 0.716468 9 7 0 8.641683 0.969507 -1.663929 10 6 0 -1.557701 -0.217211 -0.142852 11 6 0 -0.888936 -1.569572 0.262736 12 6 0 -1.426312 0.804078 1.011951 13 6 0 -3.036610 -0.461806 -0.473752 14 6 0 -0.805615 -2.526556 -0.929593 15 6 0 0.475067 -1.390087 0.874458 16 6 0 -3.968622 -0.892784 0.471566 17 6 0 -3.517897 -0.263986 -1.770260 18 6 0 2.648262 -0.974209 1.063729 19 6 0 -5.305124 -1.117980 0.185325 20 6 0 -4.850769 -0.476829 -2.109094 21 6 0 -3.108932 2.666766 1.363151 22 6 0 2.400800 -1.320532 2.369778 23 6 0 -5.723942 -0.900682 -1.119205 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650086 3.756352 -0.359965 26 6 0 5.123699 -0.597677 1.256094 27 6 0 4.007709 -0.131792 -0.833837 28 6 0 6.332103 -0.203639 0.705812 29 6 0 5.211389 0.263953 -1.395407 30 6 0 6.383518 0.231316 -0.627075 31 6 0 7.628237 0.638156 -1.199054 32 1 0 -1.532962 -2.012617 1.028642 33 1 0 -0.366518 1.026408 1.160741 34 1 0 -1.844487 0.412599 1.939197 35 1 0 -0.148428 -2.116421 -1.697677 36 1 0 -1.795876 -2.689931 -1.362436 37 1 0 -0.407191 -3.492155 -0.607337 38 1 0 -1.058947 1.225555 -1.330603 39 1 0 -2.811906 0.059115 -2.526912 40 1 0 -5.991244 -1.450706 0.954942 41 1 0 -5.211341 -0.319936 -3.119401 42 1 0 -3.524143 2.297199 2.290478 43 1 0 3.083841 -1.358025 3.206303 44 1 0 -2.663340 4.517494 -1.128037 45 1 0 5.106101 -0.938942 2.285891 46 1 0 3.095999 -0.108543 -1.420097 47 1 0 7.239282 -0.232809 1.299882 48 1 0 5.250653 0.599848 -2.426245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678982 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082415 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128017 4.799545 7 N 5.939299 4.747276 6.551100 2.775889 1.351201 8 N 7.163226 4.982915 6.394290 4.786525 2.190105 9 N 9.353917 12.846970 15.793710 9.546555 11.068861 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419707 2.918366 14 C 3.914636 4.098172 6.385160 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737842 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976344 4.400749 5.650316 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824599 6.104839 4.205182 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135701 5.195174 6.600197 25 C 7.080879 5.382007 6.622173 4.019268 2.089699 26 C 4.705557 8.721243 12.438760 6.561797 7.725707 27 C 4.975189 8.063063 11.079259 4.914222 6.679262 28 C 6.080284 9.996459 13.543607 7.483478 8.741895 29 C 6.293190 9.425748 12.301020 6.083601 7.828723 30 C 6.768107 10.318743 13.486562 7.282762 8.792836 31 C 8.193124 11.708971 14.746560 8.507425 10.028530 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956295 6.942711 2.528822 5.192427 36 H 4.784364 3.910983 5.450529 3.101230 5.175765 37 H 3.818533 4.604529 7.068346 3.846454 5.940066 38 H 5.212958 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858822 40 H 6.935516 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451583 6.129381 4.880429 2.132232 43 H 2.447696 6.815491 11.109344 6.189218 6.696123 44 H 8.014980 6.383932 7.119384 4.613603 3.130920 45 H 4.437184 8.693283 12.674305 7.057877 7.970986 46 H 4.904184 7.446032 10.158097 3.987666 6.027409 47 H 6.780323 10.852707 14.535923 8.521787 9.646385 48 H 7.116509 9.905064 12.422606 6.238916 8.135495 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672060 12.655926 0.000000 10 C 3.229711 2.975671 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574090 2.427959 3.608926 10.418840 1.547212 13 C 4.671930 3.426352 4.411306 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100156 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.314000 4.689485 12.924715 2.578071 17 C 5.500981 3.711998 4.733751 12.222446 2.548138 18 C 1.377212 5.982523 7.746256 6.865803 4.440609 19 C 6.852291 5.237900 5.242117 14.222896 3.868109 20 C 6.836349 4.740659 5.279377 13.577051 3.844191 21 C 6.045946 2.198878 1.323639 12.252381 3.604397 22 C 2.314734 6.472001 7.940529 7.775840 4.816675 23 C 7.397072 5.391269 5.495944 14.497086 4.333354 24 C 2.453501 6.693217 8.587766 5.395767 5.548773 25 C 6.388785 1.323839 1.353296 11.703456 4.126699 26 C 3.743444 7.869672 9.652389 4.833095 6.836879 27 C 2.829326 6.498289 8.573100 4.834835 5.608792 28 C 4.877909 8.726035 10.574773 3.510855 7.935328 29 C 4.214539 7.507144 9.595777 3.512382 6.900797 30 C 5.071859 8.568671 10.553644 2.592162 7.968602 31 C 6.466815 9.698901 11.688217 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951406 2.731716 4.162123 9.440851 2.159829 34 H 4.055906 3.303033 3.920211 11.101910 2.194045 35 H 2.795995 5.287999 7.172058 9.316123 2.830287 36 H 4.063476 5.509225 6.983894 11.064583 2.767392 37 H 3.259817 6.386861 7.986380 10.144207 3.502097 38 H 3.782869 1.921801 4.055495 9.709732 1.934187 39 H 5.274207 3.558435 4.967587 11.522076 2.707975 40 H 7.583499 6.073431 5.796762 15.061157 4.731064 41 H 7.578961 5.317152 5.866982 13.988828 4.713754 42 H 6.398843 3.228127 2.151990 12.861081 4.013757 43 H 3.358569 7.331849 8.682590 7.747656 5.836285 44 H 7.091825 2.103191 2.149761 11.860815 4.960892 45 H 4.107134 8.280592 9.906139 5.634145 7.129232 46 H 2.447838 5.758858 7.916735 5.654755 4.827016 47 H 5.844702 9.673914 11.445799 3.492344 8.914519 48 H 4.843758 7.645910 9.794926 3.495262 7.227389 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640905 1.397034 3.630759 4.920000 18 C 3.675298 4.446025 5.911360 4.279297 2.220710 19 C 4.439892 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435249 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530078 24 C 4.940441 5.564982 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146237 26 C 6.171153 6.702773 8.342750 6.607160 4.731103 27 C 5.219849 5.814755 7.061233 5.377002 4.120818 28 C 7.362438 7.829573 9.446206 7.682286 5.978375 29 C 6.582190 7.081397 8.331006 6.648929 5.506440 30 C 7.544770 8.000494 9.446838 7.705908 6.308196 31 C 8.919256 9.322067 10.745927 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124689 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130099 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621358 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935831 6.405299 5.620932 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358563 6.879932 8.610868 6.914351 4.862320 46 H 4.565768 5.215269 6.215244 4.616273 3.711687 47 H 8.302442 8.732157 10.430349 8.657494 6.875673 48 H 7.044967 7.512973 8.580097 6.978019 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309851 6.818477 4.531538 4.997266 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652422 1.387236 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903514 4.348004 7.244143 5.577247 5.081563 26 C 9.130875 9.162278 2.511289 10.496553 10.527541 27 C 8.118192 7.584794 2.481637 9.420198 8.956449 28 C 10.326409 10.156627 3.780551 11.684690 11.534945 29 C 9.439080 8.753266 3.761651 10.724062 10.114600 30 C 10.470789 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197161 5.702636 13.125256 12.561726 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619499 5.471715 5.749788 34 H 2.893081 4.125304 4.782726 4.170701 5.120300 35 H 4.560349 3.845790 4.092858 5.579793 4.996953 36 H 3.363648 3.002813 5.346058 4.145048 3.845477 37 H 4.539224 4.631411 4.297476 5.500434 5.576097 38 H 4.025094 2.908343 4.931043 5.081360 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800968 7.092644 4.389421 5.367626 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790820 4.899516 7.948318 6.361015 5.539908 45 H 9.254432 9.554123 2.745159 10.622526 10.893517 46 H 7.355426 6.624982 2.668190 8.612503 7.985078 47 H 11.257832 11.186762 4.656491 12.624892 12.563837 48 H 9.778562 8.835382 4.629256 11.008890 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805597 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631429 7.930234 0.000000 26 C 8.856876 3.029355 11.108788 1.403345 9.055438 27 C 7.956460 3.776031 9.766148 1.402929 7.724537 28 C 9.889614 4.412638 12.213303 2.425529 9.874064 29 C 9.089053 4.958490 11.000642 2.426026 8.664398 30 C 9.999951 5.220287 12.170218 2.803607 9.700682 31 C 11.223499 6.625641 13.440799 4.232593 10.773632 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641719 3.870379 34 H 2.648002 4.605605 5.111624 6.043723 4.137127 35 H 6.404070 4.865818 5.735765 4.895352 6.522057 36 H 6.152003 5.780723 4.323225 6.395746 6.579452 37 H 7.008177 4.632922 5.936800 5.357810 7.591616 38 H 3.679108 5.669676 5.131057 5.619080 3.143055 39 H 4.692618 7.283769 3.373841 7.427696 4.288521 40 H 5.042612 8.511469 2.162420 9.983786 6.325012 41 H 5.782195 9.438059 2.144950 9.846250 5.548931 42 H 1.081164 6.942565 5.166381 8.195492 3.149278 43 H 7.612266 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483087 6.222860 8.493049 1.081409 45 H 9.018833 2.733369 11.352796 2.164893 9.444829 46 H 7.345065 4.039229 8.860551 2.146571 7.005626 47 H 10.746956 5.073335 13.203909 3.408825 10.792039 48 H 9.408205 5.900115 11.153550 3.409494 8.755267 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393288 33 H 5.726187 4.945061 6.825796 6.182902 7.027904 34 H 7.074101 6.498790 8.292021 7.805579 8.620828 35 H 6.231105 4.685984 7.171665 5.872409 7.023132 36 H 7.688611 6.364360 8.747762 7.604490 8.716474 37 H 6.514685 5.552898 7.612935 6.804252 7.744569 38 H 6.945523 5.268792 7.798539 6.343973 7.541469 39 H 8.815687 7.029231 9.702187 8.105277 9.391211 40 H 11.151695 10.242965 12.388790 11.574246 12.588356 41 H 11.226537 9.500004 12.161286 10.580471 11.872503 42 H 9.177986 8.508239 10.291304 9.696873 10.532888 43 H 2.922750 4.322027 4.258670 5.322876 5.301760 44 H 9.617018 8.136665 10.323279 8.954075 10.023369 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344787 3.257869 0.000000 34 H 9.981582 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253879 4.743354 0.000000 36 H 9.995837 2.499026 4.713880 4.530876 1.776339 37 H 9.054153 2.476454 4.852336 4.878295 1.774386 38 H 8.708014 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583337 3.537612 40 H 13.946085 4.494157 6.149471 4.651480 6.451205 41 H 13.017696 5.796714 6.603376 6.120599 5.557134 42 H 11.802746 4.912387 3.586337 2.548796 6.839654 43 H 6.636523 5.146414 4.666350 5.387865 5.922141 44 H 10.998676 6.969315 4.764618 5.189277 7.117450 45 H 4.581838 6.841829 5.922679 7.089255 6.698160 46 H 4.598652 5.572172 4.465183 5.997070 3.825563 47 H 2.674798 8.955086 7.710589 9.129082 8.192168 48 H 2.675887 8.048518 6.678400 8.332655 6.087611 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950458 6.147347 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185356 4.509749 5.359436 4.681564 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675047 7.143749 45 H 8.000846 6.729491 7.468059 9.319551 11.188584 46 H 5.531484 4.937788 4.364791 6.013026 9.487897 47 H 9.734447 8.528151 8.826488 10.758994 13.290940 48 H 7.849070 7.215547 6.434515 8.081298 11.917107 41 42 43 44 45 41 H 0.000000 42 H 6.242021 0.000000 43 H 10.483425 7.606895 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664046 9.217036 2.261046 10.089193 0.000000 46 H 8.481993 7.961296 4.792175 7.392936 4.297025 47 H 13.211951 11.101060 4.708316 11.248204 2.453833 48 H 10.525197 10.105717 6.344599 8.925501 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797111508 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3146. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3146. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2437 723. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000467 -0.000002389 -0.000001655 2 9 0.000000342 -0.000001752 -0.000000293 3 9 -0.000000218 0.000001080 0.000000241 4 8 -0.000000244 0.000001112 0.000000485 5 7 0.000000002 -0.000000679 0.000002316 6 7 0.000000064 -0.000000205 -0.000001162 7 7 -0.000000083 0.000000423 0.000002695 8 7 0.000000041 -0.000000868 0.000004202 9 7 -0.000000366 0.000001767 -0.000000441 10 6 -0.000000021 0.000000018 0.000000112 11 6 0.000000063 -0.000000263 -0.000001222 12 6 0.000000195 -0.000001100 0.000001065 13 6 -0.000000077 0.000000364 0.000000045 14 6 -0.000000070 0.000000826 -0.000002148 15 6 0.000000223 -0.000000802 -0.000001248 16 6 0.000000154 -0.000000552 -0.000000129 17 6 -0.000000240 0.000001501 0.000000514 18 6 0.000000112 -0.000000911 -0.000001354 19 6 0.000000054 -0.000000366 -0.000000007 20 6 -0.000000296 0.000001792 0.000000464 21 6 -0.000000010 -0.000001286 0.000003227 22 6 0.000000454 -0.000002160 -0.000001454 23 6 -0.000000194 0.000000856 0.000000119 24 6 0.000000160 -0.000000355 -0.000001081 25 6 -0.000000121 0.000000119 0.000004050 26 6 0.000000239 -0.000001032 -0.000001327 27 6 -0.000000175 0.000000872 -0.000000720 28 6 0.000000107 -0.000000504 -0.000001097 29 6 -0.000000268 0.000001444 -0.000000584 30 6 -0.000000158 0.000000745 -0.000000743 31 6 -0.000000049 0.000001380 -0.000000683 32 1 0.000000245 -0.000001027 -0.000001522 33 1 0.000000169 -0.000001081 0.000001103 34 1 0.000000306 -0.000001871 0.000000783 35 1 -0.000000233 0.000001541 -0.000001834 36 1 -0.000000128 0.000001192 -0.000002102 37 1 0.000000003 0.000000532 -0.000003079 38 1 -0.000000252 0.000001198 0.000001405 39 1 -0.000000443 0.000002223 0.000000634 40 1 0.000000177 -0.000001093 -0.000000251 41 1 -0.000000520 0.000002709 0.000000661 42 1 0.000000324 -0.000002242 0.000002780 43 1 0.000000594 -0.000002896 -0.000001673 44 1 -0.000000316 0.000000931 0.000004709 45 1 0.000000410 -0.000001984 -0.000001654 46 1 -0.000000243 0.000001393 -0.000000534 47 1 0.000000240 -0.000001001 -0.000001356 48 1 -0.000000417 0.000002401 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004709 RMS 0.000001282 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 0.000000028 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 75 DE= -3.18D-12 DEPred=-4.00D-12 R= 7.96D-01 Trust test= 7.96D-01 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00070 0.00241 0.00276 0.00351 0.00511 Eigenvalues --- 0.00563 0.00973 0.01307 0.01471 0.01496 Eigenvalues --- 0.01800 0.01914 0.01958 0.02054 0.02064 Eigenvalues --- 0.02125 0.02134 0.02158 0.02164 0.02177 Eigenvalues --- 0.02178 0.02192 0.02202 0.02217 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02287 0.02467 Eigenvalues --- 0.02506 0.02674 0.02778 0.02913 0.03882 Eigenvalues --- 0.04801 0.04954 0.05451 0.05598 0.05685 Eigenvalues --- 0.05732 0.05844 0.06264 0.06627 0.06959 Eigenvalues --- 0.07399 0.08143 0.08477 0.09315 0.12268 Eigenvalues --- 0.14283 0.14686 0.15717 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16063 0.16076 0.16147 0.16830 0.17389 Eigenvalues --- 0.17780 0.18865 0.19868 0.21957 0.22217 Eigenvalues --- 0.22687 0.22792 0.23371 0.23793 0.24106 Eigenvalues --- 0.24316 0.24661 0.24812 0.24890 0.25010 Eigenvalues --- 0.25066 0.25783 0.25867 0.26188 0.26794 Eigenvalues --- 0.27795 0.28373 0.29344 0.29641 0.30851 Eigenvalues --- 0.32541 0.32797 0.34329 0.34438 0.34492 Eigenvalues --- 0.34510 0.34559 0.34827 0.34967 0.35287 Eigenvalues --- 0.35395 0.35418 0.35477 0.35508 0.35549 Eigenvalues --- 0.35565 0.35639 0.35748 0.36022 0.36042 Eigenvalues --- 0.36550 0.41382 0.42002 0.42335 0.42428 Eigenvalues --- 0.42918 0.44250 0.45018 0.45643 0.46354 Eigenvalues --- 0.46680 0.46725 0.47335 0.47452 0.47608 Eigenvalues --- 0.47785 0.48849 0.49372 0.50210 0.52219 Eigenvalues --- 0.53222 0.54071 0.55943 0.57015 0.61449 Eigenvalues --- 0.63520 0.66979 1.26430 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 75 74 73 72 71 70 69 68 67 66 RFO step: Lambda=-6.41659876D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.01853603D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002398 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000159 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.757402D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720591 2.572123 2 9 0 -3.568666 -1.110789 1.745518 3 9 0 -7.012479 -1.111379 -1.421978 4 8 0 -0.870879 0.268622 -1.268140 5 7 0 -2.116374 2.042199 0.709451 6 7 0 1.546302 -1.023605 0.239131 7 7 0 -1.807975 2.736010 -0.408253 8 7 0 -3.470219 3.763714 0.716450 9 7 0 8.641673 0.969537 -1.663918 10 6 0 -1.557700 -0.217217 -0.142856 11 6 0 -0.888939 -1.569578 0.262739 12 6 0 -1.426306 0.804078 1.011942 13 6 0 -3.036611 -0.461810 -0.473751 14 6 0 -0.805620 -2.526567 -0.929585 15 6 0 0.475065 -1.390093 0.874460 16 6 0 -3.968622 -0.892779 0.471572 17 6 0 -3.517899 -0.263996 -1.770259 18 6 0 2.648259 -0.974214 1.063730 19 6 0 -5.305126 -1.117972 0.185335 20 6 0 -4.850773 -0.476837 -2.109089 21 6 0 -3.108917 2.666775 1.363137 22 6 0 2.400799 -1.320541 2.369778 23 6 0 -5.723945 -0.900680 -1.119196 24 6 0 3.942809 -0.566295 0.498533 25 6 0 -2.650072 3.756349 -0.359987 26 6 0 5.123702 -0.597713 1.256084 27 6 0 4.007697 -0.131750 -0.833822 28 6 0 6.332105 -0.203668 0.705805 29 6 0 5.211376 0.264003 -1.395389 30 6 0 6.383511 0.231331 -0.627068 31 6 0 7.628229 0.638179 -1.199044 32 1 0 -1.532966 -2.012618 1.028647 33 1 0 -0.366510 1.026405 1.160729 34 1 0 -1.844480 0.412605 1.939191 35 1 0 -0.148430 -2.116437 -1.697670 36 1 0 -1.795880 -2.689941 -1.362429 37 1 0 -0.407198 -3.492167 -0.607324 38 1 0 -1.058944 1.225541 -1.330615 39 1 0 -2.811908 0.059098 -2.526915 40 1 0 -5.991245 -1.450692 0.954954 41 1 0 -5.211346 -0.319948 -3.119397 42 1 0 -3.524126 2.297215 2.290468 43 1 0 3.083841 -1.358032 3.206304 44 1 0 -2.663326 4.517486 -1.128062 45 1 0 5.106110 -0.939016 2.285869 46 1 0 3.095982 -0.108474 -1.420073 47 1 0 7.239289 -0.232866 1.299865 48 1 0 5.250634 0.599933 -2.426216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617832 4.273519 6.296612 0.000000 5 N 5.082423 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332889 8.718929 3.128016 4.799537 7 N 5.939307 4.747275 6.551099 2.775889 1.351201 8 N 7.163233 4.982916 6.394295 4.786526 2.190105 9 N 9.353917 12.846961 15.793709 9.546548 11.068834 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098175 6.385164 2.816373 5.027737 15 C 1.750889 4.145904 7.836749 3.025498 4.303884 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255690 9.976344 4.400750 5.650310 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824600 6.104843 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144295 5.871078 23 C 7.495345 3.591094 1.340295 4.994166 5.001905 24 C 3.980068 7.633722 11.135700 5.195173 6.600184 25 C 7.080887 5.382007 6.622174 4.019268 2.089699 26 C 4.705557 8.721242 12.438761 6.561802 7.725714 27 C 4.975189 8.063052 11.079255 4.914208 6.679222 28 C 6.080283 9.996456 13.543608 7.483481 8.741895 29 C 6.293189 9.425736 12.301017 6.083588 7.828682 30 C 6.768107 10.318735 13.486561 7.282757 8.792814 31 C 8.193123 11.708962 14.746558 8.507419 10.028505 32 H 2.769297 2.339076 6.069832 3.304185 4.108989 33 H 3.283210 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380738 4.956298 6.942717 2.528821 5.192426 36 H 4.784361 3.910989 5.450533 3.101227 5.175766 37 H 3.818526 4.604532 7.068349 3.846454 5.940066 38 H 5.212965 4.606489 6.396415 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322930 3.858824 40 H 6.935516 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755335 5.460647 42 H 5.871161 3.451586 6.129386 4.880430 2.132232 43 H 2.447697 6.815488 11.109344 6.189222 6.696125 44 H 8.014988 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693287 12.674307 7.057887 7.971011 46 H 4.904183 7.446015 10.158091 3.987640 6.027348 47 H 6.780323 10.852707 14.535925 8.521794 9.646396 48 H 7.116508 9.905048 12.422601 6.238896 8.135438 6 7 8 9 10 6 N 0.000000 7 N 5.079860 0.000000 8 N 6.950665 2.254814 0.000000 9 N 7.611734 10.672033 12.655889 0.000000 10 C 3.229707 2.975671 4.499327 10.380233 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574082 2.427959 3.608926 10.418820 1.547212 13 C 4.671928 3.426352 4.411309 11.825717 1.535088 14 C 3.025943 5.382492 7.026888 10.100165 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521371 4.314000 4.689488 12.924709 2.578071 17 C 5.500980 3.711998 4.733755 12.222443 2.548138 18 C 1.377212 5.982518 7.746248 6.865803 4.440607 19 C 6.852289 5.237899 5.242120 14.222891 3.868109 20 C 6.836349 4.740659 5.279382 13.577050 3.844191 21 C 6.045937 2.198878 1.323639 12.252349 3.604399 22 C 2.314734 6.472004 7.940529 7.775839 4.816676 23 C 7.397071 5.391268 5.495948 14.497084 4.333354 24 C 2.453501 6.693205 8.587751 5.395767 5.548769 25 C 6.388776 1.323839 1.353296 11.703422 4.126699 26 C 3.743443 7.869681 9.652396 4.833095 6.836881 27 C 2.829328 6.498246 8.573052 4.834835 5.608778 28 C 4.877908 8.726037 10.574771 3.510855 7.935328 29 C 4.214541 7.507100 9.595725 3.512382 6.900783 30 C 5.071859 8.568649 10.553614 2.592162 7.968595 31 C 6.466816 9.698876 11.688184 1.163175 9.285932 32 H 3.329170 4.968880 6.100527 10.939215 2.143943 33 H 2.951395 2.731716 4.162122 9.440828 2.159829 34 H 4.055898 3.303034 3.920211 11.101891 2.194045 35 H 2.795997 5.287999 7.172059 9.316131 2.830288 36 H 4.063478 5.509223 6.983897 11.064592 2.767391 37 H 3.259823 6.386860 7.986381 10.144223 3.502097 38 H 3.782865 1.921800 4.055495 9.709717 1.934187 39 H 5.274206 3.558436 4.967592 11.522074 2.707974 40 H 7.583497 6.073430 5.796765 15.061152 4.731064 41 H 7.578961 5.317153 5.866987 13.988829 4.713754 42 H 6.398833 3.228128 2.151990 12.861049 4.013759 43 H 3.358569 7.331853 8.682590 7.747654 5.836286 44 H 7.091817 2.103190 2.149762 11.860780 4.960892 45 H 4.107131 8.280621 9.906169 5.634146 7.129240 46 H 2.447842 5.758790 7.916664 5.654756 4.826994 47 H 5.844701 9.673928 11.445811 3.492344 8.914523 48 H 4.843761 7.645846 9.794852 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446019 5.911358 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844868 5.827482 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183569 6.530078 24 C 4.940441 5.564971 7.047592 5.331957 3.584022 25 C 5.644013 3.477887 4.237360 6.572784 6.146236 26 C 6.171151 6.702777 8.342752 6.607154 4.731102 27 C 5.219850 5.814723 7.061223 5.377020 4.120819 28 C 7.362437 7.829572 9.446207 7.682283 5.978374 29 C 6.582192 7.081366 8.330997 6.648947 5.506441 30 C 7.544770 8.000477 9.446833 7.705915 6.308196 31 C 8.919257 9.322048 10.745922 9.012104 7.718877 32 H 1.094381 2.818764 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829852 4.236489 3.124686 35 H 2.165782 4.183823 3.546457 1.090898 2.744481 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781972 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621362 6.467095 41 H 5.628820 5.714711 3.427687 5.392111 7.030745 42 H 5.099803 2.874880 3.935835 6.405302 5.620930 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358559 6.879951 8.610873 6.914334 4.862317 46 H 4.565772 5.215221 6.215229 4.616302 3.711689 47 H 8.302440 8.732164 10.430352 8.657486 6.875672 48 H 7.044970 7.512931 8.580084 6.978044 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309855 6.818469 4.531541 4.997271 22 C 6.660007 7.299807 1.373659 8.012122 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918211 7.803907 1.470274 9.269668 9.172502 25 C 4.903514 4.348007 7.244137 5.577248 5.081566 26 C 9.130875 9.162281 2.511288 10.496553 10.527543 27 C 8.118183 7.584788 2.481637 9.420190 8.956444 28 C 10.326408 10.156628 3.780551 11.684690 11.534947 29 C 9.439070 8.753259 3.761651 10.724055 10.114596 30 C 10.470783 9.979487 4.273669 11.794272 11.353724 31 C 11.816164 11.197159 5.702636 13.125252 12.561725 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619492 5.471715 5.749788 34 H 2.893080 4.125304 4.782719 4.170701 5.120300 35 H 4.560352 3.845793 4.092857 5.579798 4.996957 36 H 3.363653 3.002813 5.346058 4.145053 3.845478 37 H 4.539226 4.631411 4.297479 5.500437 5.576098 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698922 4.800973 7.092635 4.389425 5.367631 43 H 7.578421 8.339428 2.219835 8.919566 9.591038 44 H 5.790820 4.899518 7.948312 6.361015 5.539910 45 H 9.254436 9.554128 2.745158 10.622528 10.893521 46 H 7.355412 6.624971 2.668191 8.612493 7.985071 47 H 11.257834 11.186766 4.656491 12.624893 12.563841 48 H 9.778550 8.835373 4.629256 11.008880 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072187 8.852157 0.000000 24 C 7.805583 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631431 7.930221 0.000000 26 C 8.856882 3.029356 11.108789 1.403345 9.055447 27 C 7.956417 3.776029 9.766143 1.402929 7.724489 28 C 9.889611 4.412638 12.213304 2.425529 9.874064 29 C 9.089007 4.958488 11.000637 2.426025 8.664347 30 C 9.999925 5.220286 12.170215 2.803607 9.700656 31 C 11.223469 6.625640 13.440797 4.232593 10.773601 32 H 4.948961 4.213325 4.838795 5.688319 6.037980 33 H 3.201964 3.824651 6.133011 4.641706 3.870378 34 H 2.648003 4.605605 5.111624 6.043712 4.137127 35 H 6.404072 4.865815 5.735770 4.895354 6.522057 36 H 6.152006 5.780722 4.323229 6.395749 6.579452 37 H 7.008178 4.632920 5.936802 5.357817 7.591617 38 H 3.679109 5.669680 5.131057 5.619074 3.143055 39 H 4.692621 7.283771 3.373841 7.427695 4.288524 40 H 5.042614 8.511467 2.162420 9.983783 6.325012 41 H 5.782200 9.438060 2.144950 9.846251 5.548934 42 H 1.081164 6.942563 5.166386 8.195477 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470719 44 H 3.135245 8.483090 6.222861 8.493036 1.081409 45 H 9.018860 2.733370 11.352799 2.164892 9.444860 46 H 7.345000 4.039227 8.860544 2.146571 7.005554 47 H 10.746966 5.073336 13.203911 3.408825 10.792053 48 H 9.408141 5.900113 11.153543 3.409494 8.755194 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076872 7.519647 8.393289 33 H 5.726193 4.945023 6.825795 6.182864 7.027884 34 H 7.074103 6.498761 8.292018 7.805550 8.620811 35 H 6.231097 4.686002 7.171660 5.872427 7.023138 36 H 7.688605 6.364375 8.747758 7.604505 8.716480 37 H 6.514676 5.552927 7.612932 6.804280 7.744583 38 H 6.945530 5.268766 7.798541 6.343947 7.541457 39 H 8.815690 7.029225 9.702190 8.105271 9.391210 40 H 11.151695 10.242958 12.388789 11.574239 12.588352 41 H 11.226540 9.500001 12.161288 10.580469 11.872503 42 H 9.177989 8.508197 10.291300 9.696829 10.532861 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617028 8.136616 10.323281 8.954022 10.023342 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344765 3.257871 0.000000 34 H 9.981563 2.609183 1.779648 0.000000 35 H 8.265166 3.059497 4.253876 4.743353 0.000000 36 H 9.995844 2.499027 4.713878 4.530877 1.776339 37 H 9.054169 2.476453 4.852335 4.878295 1.774386 38 H 8.708001 4.034412 2.593437 3.459705 3.483186 39 H 10.540163 4.309259 4.529279 4.583337 3.537614 40 H 13.946081 4.494157 6.149471 4.651479 6.451211 41 H 13.017697 5.796712 6.603376 6.120599 5.557139 42 H 11.802716 4.912389 3.586336 2.548796 6.839656 43 H 6.636521 5.146414 4.666352 5.387864 5.922138 44 H 10.998643 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922702 7.089271 6.698142 46 H 4.598652 5.572176 4.465125 5.997027 3.825597 47 H 2.674798 8.955084 7.710597 9.129087 8.192158 48 H 2.675887 8.048522 6.678350 8.332617 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153657 4.698823 2.421695 0.000000 40 H 4.950464 6.147351 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778150 2.500402 4.299670 42 H 6.418895 7.185359 4.509750 5.359440 4.681568 43 H 6.816083 5.593358 6.664920 8.344933 9.350634 44 H 7.263222 8.337615 3.667693 4.675050 7.143749 45 H 8.000830 6.729466 7.468076 9.319556 11.188586 46 H 5.531510 4.937834 4.364746 6.013015 9.487887 47 H 9.734439 8.528140 8.826497 10.758999 13.290941 48 H 7.849093 7.215587 6.434477 8.081288 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483427 7.606892 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664049 9.217060 2.261050 10.089226 0.000000 46 H 8.481988 7.961236 4.792171 7.392861 4.297025 47 H 13.211955 11.101068 4.708317 11.248220 2.453834 48 H 10.525193 10.105656 6.344596 8.925423 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800399647 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1261. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3252 506. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1261. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.40D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000553 -0.000002376 -0.000001578 2 9 0.000000332 -0.000001753 -0.000000324 3 9 -0.000000161 0.000001091 0.000000223 4 8 -0.000000186 0.000001129 0.000000488 5 7 -0.000000056 -0.000000758 0.000002477 6 7 0.000000111 -0.000000151 -0.000001164 7 7 -0.000000134 0.000000198 0.000003032 8 7 -0.000000043 -0.000000858 0.000004266 9 7 -0.000000342 0.000001766 -0.000000453 10 6 -0.000000049 0.000000115 0.000000146 11 6 0.000000066 -0.000000315 -0.000001291 12 6 0.000000134 -0.000000971 0.000001073 13 6 -0.000000041 0.000000293 0.000000278 14 6 -0.000000089 0.000000824 -0.000002118 15 6 0.000000156 -0.000000824 -0.000001278 16 6 0.000000042 -0.000000566 -0.000000167 17 6 -0.000000294 0.000001519 0.000000398 18 6 0.000000279 -0.000000961 -0.000001169 19 6 0.000000078 -0.000000346 -0.000000114 20 6 -0.000000369 0.000001785 0.000000440 21 6 0.000000287 -0.000001422 0.000002921 22 6 0.000000383 -0.000002128 -0.000001588 23 6 -0.000000179 0.000000812 0.000000322 24 6 0.000000108 -0.000000365 -0.000001083 25 6 -0.000000204 0.000000385 0.000003896 26 6 0.000000174 -0.000001016 -0.000001336 27 6 -0.000000131 0.000000857 -0.000000692 28 6 0.000000101 -0.000000487 -0.000001125 29 6 -0.000000271 0.000001421 -0.000000579 30 6 -0.000000149 0.000000743 -0.000000762 31 6 -0.000000110 0.000001369 -0.000000658 32 1 0.000000236 -0.000001021 -0.000001511 33 1 0.000000182 -0.000001126 0.000001092 34 1 0.000000325 -0.000001862 0.000000753 35 1 -0.000000212 0.000001551 -0.000001859 36 1 -0.000000148 0.000001187 -0.000002106 37 1 0.000000011 0.000000526 -0.000003085 38 1 -0.000000271 0.000001176 0.000001384 39 1 -0.000000414 0.000002251 0.000000581 40 1 0.000000231 -0.000001081 -0.000000271 41 1 -0.000000512 0.000002717 0.000000643 42 1 0.000000346 -0.000002225 0.000002731 43 1 0.000000548 -0.000002893 -0.000001728 44 1 -0.000000336 0.000000982 0.000004694 45 1 0.000000425 -0.000001961 -0.000001648 46 1 -0.000000236 0.000001383 -0.000000553 47 1 0.000000244 -0.000000991 -0.000001337 48 1 -0.000000415 0.000002381 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004694 RMS 0.000001282 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 0.000000032 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= -2.73D-12 DEPred=-2.76D-12 R= 9.90D-01 Trust test= 9.90D-01 RLast= 7.02D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00065 0.00198 0.00278 0.00347 0.00526 Eigenvalues --- 0.00587 0.00975 0.01316 0.01469 0.01497 Eigenvalues --- 0.01800 0.01927 0.01965 0.02055 0.02064 Eigenvalues --- 0.02125 0.02134 0.02161 0.02164 0.02177 Eigenvalues --- 0.02179 0.02193 0.02202 0.02219 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02670 0.02787 0.02911 0.03900 Eigenvalues --- 0.04847 0.04959 0.05450 0.05600 0.05686 Eigenvalues --- 0.05750 0.05840 0.06279 0.06627 0.06964 Eigenvalues --- 0.07406 0.08191 0.08485 0.09317 0.12409 Eigenvalues --- 0.14621 0.14731 0.15738 0.15966 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16013 Eigenvalues --- 0.16062 0.16082 0.16159 0.16853 0.17372 Eigenvalues --- 0.17785 0.18870 0.19943 0.21959 0.22260 Eigenvalues --- 0.22722 0.22911 0.23366 0.23909 0.24103 Eigenvalues --- 0.24343 0.24649 0.24828 0.24895 0.25020 Eigenvalues --- 0.25069 0.25797 0.25867 0.26336 0.26821 Eigenvalues --- 0.27824 0.28389 0.29330 0.29643 0.30920 Eigenvalues --- 0.32592 0.32795 0.34344 0.34438 0.34492 Eigenvalues --- 0.34514 0.34578 0.34831 0.34989 0.35322 Eigenvalues --- 0.35397 0.35421 0.35478 0.35513 0.35553 Eigenvalues --- 0.35569 0.35638 0.35775 0.36028 0.36036 Eigenvalues --- 0.36560 0.41359 0.41937 0.42413 0.42450 Eigenvalues --- 0.42932 0.44443 0.45040 0.45633 0.46349 Eigenvalues --- 0.46681 0.46801 0.47376 0.47493 0.47620 Eigenvalues --- 0.47833 0.48890 0.49414 0.50332 0.52248 Eigenvalues --- 0.53251 0.54130 0.55973 0.57035 0.61356 Eigenvalues --- 0.63552 0.66926 1.26528 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 76 75 74 73 72 71 70 69 68 67 RFO step: Lambda=-1.72497988D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25151 0.74849 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 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 0.000114 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-9.303148D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720588 2.572121 2 9 0 -3.568667 -1.110795 1.745515 3 9 0 -7.012478 -1.111379 -1.421984 4 8 0 -0.870880 0.268630 -1.268137 5 7 0 -2.116379 2.042198 0.709460 6 7 0 1.546304 -1.023603 0.239128 7 7 0 -1.807981 2.736013 -0.408241 8 7 0 -3.470228 3.763710 0.716464 9 7 0 8.641679 0.969521 -1.663923 10 6 0 -1.557701 -0.217214 -0.142855 11 6 0 -0.888937 -1.569576 0.262735 12 6 0 -1.426308 0.804077 1.011947 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805617 -2.526561 -0.929592 15 6 0 0.475066 -1.390091 0.874458 16 6 0 -3.968622 -0.892781 0.471568 17 6 0 -3.517898 -0.263989 -1.770260 18 6 0 2.648260 -0.974212 1.063729 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850772 -0.476831 -2.109092 21 6 0 -3.108923 2.666769 1.363148 22 6 0 2.400799 -1.320538 2.369777 23 6 0 -5.723944 -0.900680 -1.119200 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650080 3.756351 -0.359972 26 6 0 5.123698 -0.597685 1.256092 27 6 0 4.007705 -0.131781 -0.833833 28 6 0 6.332102 -0.203644 0.705812 29 6 0 5.211385 0.263968 -1.395401 30 6 0 6.383515 0.231323 -0.627071 31 6 0 7.628233 0.638167 -1.199049 32 1 0 -1.532964 -2.012618 1.028642 33 1 0 -0.366513 1.026405 1.160735 34 1 0 -1.844482 0.412600 1.939194 35 1 0 -0.148429 -2.116428 -1.697676 36 1 0 -1.795878 -2.689934 -1.362436 37 1 0 -0.407194 -3.492161 -0.607334 38 1 0 -1.058946 1.225549 -1.330609 39 1 0 -2.811907 0.059108 -2.526914 40 1 0 -5.991245 -1.450699 0.954948 41 1 0 -5.211344 -0.319940 -3.119399 42 1 0 -3.524131 2.297206 2.290477 43 1 0 3.083840 -1.358031 3.206303 44 1 0 -2.663335 4.517491 -1.128045 45 1 0 5.106102 -0.938960 2.285886 46 1 0 3.095994 -0.108526 -1.420091 47 1 0 7.239282 -0.232820 1.299880 48 1 0 5.250647 0.599872 -2.426236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082418 3.622694 6.201603 2.933889 0.000000 6 N 2.562503 5.332891 8.718930 3.128017 4.799541 7 N 5.939303 4.747274 6.551098 2.775889 1.351201 8 N 7.163229 4.982914 6.394293 4.786527 2.190105 9 N 9.353917 12.846966 15.793711 9.546552 11.068848 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098174 6.385163 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025498 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255691 9.976344 4.400750 5.650312 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665474 21 C 5.965233 3.824599 6.104842 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144293 5.871077 23 C 7.495344 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633724 11.135701 5.195174 6.600190 25 C 7.080882 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721240 12.438760 6.561798 7.725705 27 C 4.975189 8.063059 11.079258 4.914218 6.679247 28 C 6.080284 9.996456 13.543607 7.483479 8.741890 29 C 6.293190 9.425743 12.301020 6.083597 7.828708 30 C 6.768107 10.318739 13.486562 7.282760 8.792826 31 C 8.193124 11.708966 14.746560 8.507423 10.028518 32 H 2.769297 2.339076 6.069832 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416206 2.308908 6.350449 3.354937 2.059554 35 H 4.380741 4.956297 6.942715 2.528821 5.192427 36 H 4.784362 3.910987 5.450532 3.101228 5.175766 37 H 3.818530 4.604531 7.068348 3.846454 5.940066 38 H 5.212962 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460647 42 H 5.871156 3.451584 6.129386 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189220 6.696123 44 H 8.014984 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693282 12.674305 7.057880 7.970989 46 H 4.904184 7.446026 10.158096 3.987659 6.027390 47 H 6.780323 10.852704 14.535923 8.521789 9.646383 48 H 7.116509 9.905058 12.422605 6.238910 8.135476 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672049 12.655908 0.000000 10 C 3.229709 2.975671 4.499327 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427959 3.608926 10.418830 1.547212 13 C 4.671929 3.426351 4.411308 11.825720 1.535088 14 C 3.025941 5.382492 7.026888 10.100160 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924712 2.578071 17 C 5.500981 3.711998 4.733754 12.222445 2.548138 18 C 1.377212 5.982521 7.746250 6.865803 4.440608 19 C 6.852290 5.237898 5.242119 14.222894 3.868109 20 C 6.836349 4.740658 5.279381 13.577052 3.844191 21 C 6.045941 2.198878 1.323639 12.252365 3.604399 22 C 2.314734 6.472003 7.940527 7.775840 4.816675 23 C 7.397071 5.391267 5.495947 14.497086 4.333354 24 C 2.453501 6.693212 8.587758 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703441 4.126699 26 C 3.743444 7.869672 9.652385 4.833095 6.836878 27 C 2.829327 6.498275 8.573083 4.834835 5.608787 28 C 4.877909 8.726033 10.574766 3.510855 7.935326 29 C 4.214540 7.507129 9.595758 3.512382 6.900792 30 C 5.071859 8.568662 10.553629 2.592162 7.968598 31 C 6.466815 9.698891 11.688201 1.163175 9.285936 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440840 2.159829 34 H 4.055901 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.287999 7.172059 9.316127 2.830288 36 H 4.063477 5.509223 6.983896 11.064587 2.767391 37 H 3.259821 6.386861 7.986381 10.144215 3.502097 38 H 3.782868 1.921801 4.055496 9.709726 1.934187 39 H 5.274207 3.558436 4.967592 11.522076 2.707974 40 H 7.583498 6.073429 5.796763 15.061155 4.731064 41 H 7.578961 5.317152 5.866986 13.988830 4.713754 42 H 6.398837 3.228127 2.151990 12.861064 4.013758 43 H 3.358569 7.331851 8.682588 7.747656 5.836285 44 H 7.091822 2.103190 2.149762 11.860801 4.960892 45 H 4.107134 8.280598 9.906141 5.634145 7.129234 46 H 2.447839 5.758838 7.916713 5.654756 4.827009 47 H 5.844702 9.673914 11.445795 3.492344 8.914518 48 H 4.843759 7.645890 9.794901 3.495262 7.227383 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446021 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844867 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628694 6.126381 5.435247 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183568 6.530078 24 C 4.940442 5.564976 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702770 8.342750 6.607160 4.731103 27 C 5.219849 5.814743 7.061230 5.377008 4.120818 28 C 7.362438 7.829569 9.446205 7.682286 5.978375 29 C 6.582190 7.081385 8.331003 6.648935 5.506440 30 C 7.544770 8.000485 9.446836 7.705911 6.308196 31 C 8.919257 9.322057 10.745925 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124686 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935834 6.405301 5.620930 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358562 6.879934 8.610868 6.914348 4.862319 46 H 4.565769 5.215254 6.215240 4.616281 3.711688 47 H 8.302442 8.732154 10.430349 8.657494 6.875673 48 H 7.044968 7.512958 8.580093 6.978027 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823300 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309855 6.818472 4.531540 4.997270 22 C 6.660007 7.299806 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803908 1.470274 9.269669 9.172502 25 C 4.903513 4.348006 7.244140 5.577246 5.081564 26 C 9.130873 9.162279 2.511289 10.496552 10.527541 27 C 8.118189 7.584793 2.481637 9.420195 8.956448 28 C 10.326408 10.156627 3.780551 11.684689 11.534946 29 C 9.439076 8.753264 3.761651 10.724060 10.114600 30 C 10.470786 9.979489 4.273669 11.794274 11.353725 31 C 11.816168 11.197161 5.702636 13.125254 12.561726 32 H 2.738028 3.851170 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619495 5.471715 5.749788 34 H 2.893081 4.125305 4.782721 4.170702 5.120301 35 H 4.560351 3.845792 4.092858 5.579797 4.996956 36 H 3.363651 3.002813 5.346058 4.145052 3.845478 37 H 4.539226 4.631410 4.297478 5.500436 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698921 4.800973 7.092637 4.389424 5.367631 43 H 7.578420 8.339428 2.219836 8.919565 9.591037 44 H 5.790819 4.899517 7.948315 6.361013 5.539909 45 H 9.254431 9.554124 2.745159 10.622525 10.893518 46 H 7.355422 6.624980 2.668190 8.612500 7.985077 47 H 11.257831 11.186763 4.656491 12.624891 12.563838 48 H 9.778558 8.835380 4.629256 11.008887 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072187 8.852157 0.000000 24 C 7.805589 2.539339 9.806886 0.000000 25 C 2.089705 7.664053 5.631430 7.930228 0.000000 26 C 8.856872 3.029355 11.108788 1.403345 9.055436 27 C 7.956444 3.776030 9.766147 1.402929 7.724521 28 C 9.889606 4.412638 12.213303 2.425529 9.874059 29 C 9.089035 4.958490 11.000641 2.426026 8.664380 30 C 9.999937 5.220287 12.170217 2.803607 9.700671 31 C 11.223484 6.625641 13.440798 4.232594 10.773618 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824649 6.133011 4.641711 3.870379 34 H 2.648002 4.605603 5.111624 6.043716 4.137127 35 H 6.404072 4.865817 5.735769 4.895353 6.522058 36 H 6.152005 5.780723 4.323228 6.395748 6.579452 37 H 7.008178 4.632922 5.936801 5.357814 7.591617 38 H 3.679109 5.669678 5.131057 5.619078 3.143056 39 H 4.692622 7.283770 3.373841 7.427696 4.288523 40 H 5.042613 8.511467 2.162420 9.983784 6.325011 41 H 5.782200 9.438059 2.144950 9.846251 5.548933 42 H 1.081164 6.942561 5.166386 8.195482 3.149278 43 H 7.612263 1.080614 9.823248 2.949016 8.470718 44 H 3.135245 8.483088 6.222859 8.493044 1.081409 45 H 9.018834 2.733369 11.352796 2.164893 9.444833 46 H 7.345044 4.039229 8.860550 2.146571 7.005604 47 H 10.746951 5.073335 13.203909 3.408825 10.792038 48 H 9.408183 5.900114 11.153549 3.409494 8.755244 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726184 4.945046 6.825791 6.182887 7.027894 34 H 7.074097 6.498779 8.292015 7.805567 8.620819 35 H 6.231104 4.685990 7.171665 5.872415 7.023135 36 H 7.688610 6.364365 8.747762 7.604495 8.716477 37 H 6.514685 5.552908 7.612937 6.804262 7.744576 38 H 6.945524 5.268785 7.798538 6.343965 7.541464 39 H 8.815688 7.029230 9.702188 8.105276 9.391211 40 H 11.151694 10.242962 12.388789 11.574244 12.588354 41 H 11.226538 9.500004 12.161287 10.580472 11.872504 42 H 9.177979 8.508223 10.291295 9.696855 10.532873 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617017 8.136650 10.323276 8.954057 10.023358 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344776 3.257870 0.000000 34 H 9.981572 2.609183 1.779648 0.000000 35 H 8.265162 3.059497 4.253877 4.743353 0.000000 36 H 9.995840 2.499027 4.713879 4.530877 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708009 4.034412 2.593437 3.459705 3.483186 39 H 10.540165 4.309260 4.529279 4.583338 3.537613 40 H 13.946083 4.494157 6.149471 4.651480 6.451209 41 H 13.017698 5.796713 6.603376 6.120599 5.557137 42 H 11.802730 4.912388 3.586336 2.548796 6.839656 43 H 6.636523 5.146414 4.666350 5.387863 5.922139 44 H 10.998662 6.969316 4.764617 5.189277 7.117451 45 H 4.581838 6.841828 5.922681 7.089255 6.698156 46 H 4.598652 5.572173 4.465164 5.997055 3.825572 47 H 2.674798 8.955086 7.710586 9.129078 8.192167 48 H 2.675887 8.048519 6.678381 8.332641 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950463 6.147350 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418894 7.185358 4.509751 5.359440 4.681567 43 H 6.816083 5.593359 6.664918 8.344932 9.350634 44 H 7.263222 8.337615 3.667693 4.675049 7.143747 45 H 8.000843 6.729487 7.468063 9.319552 11.188583 46 H 5.531492 4.937802 4.364779 6.013024 9.487894 47 H 9.734447 8.528152 8.826489 10.758995 13.290939 48 H 7.849077 7.215560 6.434504 8.081296 11.917104 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483426 7.606891 0.000000 44 H 5.818812 4.166165 9.291843 0.000000 45 H 11.664047 9.217034 2.261046 10.089199 0.000000 46 H 8.481993 7.961276 4.792174 7.392915 4.297025 47 H 13.211953 11.101053 4.708317 11.248204 2.453833 48 H 10.525197 10.105694 6.344598 8.925477 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798545009 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2825. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3657 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2984. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2722 1529. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.90D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000451 -0.000002382 -0.000001653 2 9 0.000000330 -0.000001750 -0.000000319 3 9 -0.000000203 0.000001084 0.000000229 4 8 -0.000000215 0.000001140 0.000000485 5 7 0.000000097 -0.000000776 0.000002314 6 7 -0.000000005 -0.000000214 -0.000001071 7 7 -0.000000186 0.000000365 0.000002903 8 7 -0.000000014 -0.000000778 0.000004161 9 7 -0.000000304 0.000001788 -0.000000470 10 6 -0.000000018 0.000000063 0.000000152 11 6 0.000000123 -0.000000293 -0.000001206 12 6 0.000000180 -0.000001055 0.000001070 13 6 -0.000000057 0.000000336 0.000000153 14 6 -0.000000077 0.000000830 -0.000002122 15 6 0.000000224 -0.000000793 -0.000001329 16 6 0.000000117 -0.000000569 -0.000000108 17 6 -0.000000299 0.000001512 0.000000424 18 6 0.000000219 -0.000000918 -0.000001334 19 6 0.000000040 -0.000000359 -0.000000059 20 6 -0.000000327 0.000001787 0.000000456 21 6 0.000000109 -0.000001320 0.000003065 22 6 0.000000448 -0.000002141 -0.000001510 23 6 -0.000000157 0.000000846 0.000000195 24 6 0.000000115 -0.000000358 -0.000001109 25 6 -0.000000126 0.000000176 0.000004004 26 6 0.000000251 -0.000001026 -0.000001335 27 6 -0.000000121 0.000000890 -0.000000724 28 6 0.000000137 -0.000000462 -0.000001245 29 6 -0.000000179 0.000001441 -0.000000504 30 6 -0.000000095 0.000000766 -0.000000787 31 6 -0.000000323 0.000001290 -0.000000557 32 1 0.000000234 -0.000001019 -0.000001529 33 1 0.000000154 -0.000001100 0.000001094 34 1 0.000000308 -0.000001864 0.000000776 35 1 -0.000000226 0.000001541 -0.000001849 36 1 -0.000000143 0.000001185 -0.000002110 37 1 0.000000004 0.000000531 -0.000003090 38 1 -0.000000258 0.000001172 0.000001398 39 1 -0.000000432 0.000002233 0.000000611 40 1 0.000000207 -0.000001086 -0.000000253 41 1 -0.000000513 0.000002709 0.000000662 42 1 0.000000312 -0.000002258 0.000002813 43 1 0.000000599 -0.000002896 -0.000001673 44 1 -0.000000335 0.000000949 0.000004719 45 1 0.000000413 -0.000002004 -0.000001637 46 1 -0.000000239 0.000001407 -0.000000530 47 1 0.000000216 -0.000001022 -0.000001352 48 1 -0.000000436 0.000002402 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004719 RMS 0.000001282 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 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 77 DE= 5.46D-12 DEPred=-9.30D-12 R=-5.87D-01 Trust test=-5.87D-01 RLast= 5.33D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00252 0.00271 0.00351 0.00511 Eigenvalues --- 0.00566 0.00972 0.01306 0.01477 0.01494 Eigenvalues --- 0.01800 0.01913 0.01961 0.02053 0.02064 Eigenvalues --- 0.02125 0.02134 0.02156 0.02164 0.02177 Eigenvalues --- 0.02179 0.02192 0.02202 0.02218 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02286 0.02465 Eigenvalues --- 0.02506 0.02673 0.02773 0.02913 0.03876 Eigenvalues --- 0.04794 0.04951 0.05451 0.05597 0.05684 Eigenvalues --- 0.05725 0.05845 0.06268 0.06625 0.06962 Eigenvalues --- 0.07395 0.08139 0.08474 0.09318 0.12256 Eigenvalues --- 0.14202 0.14690 0.15690 0.15966 0.16000 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16012 Eigenvalues --- 0.16058 0.16074 0.16148 0.16833 0.17390 Eigenvalues --- 0.17774 0.18864 0.19916 0.21956 0.22165 Eigenvalues --- 0.22677 0.22755 0.23360 0.23778 0.24111 Eigenvalues --- 0.24261 0.24656 0.24817 0.24896 0.25015 Eigenvalues --- 0.25069 0.25784 0.25872 0.26203 0.26783 Eigenvalues --- 0.27804 0.28360 0.29338 0.29642 0.30856 Eigenvalues --- 0.32485 0.32820 0.34125 0.34438 0.34486 Eigenvalues --- 0.34506 0.34546 0.34824 0.34960 0.35278 Eigenvalues --- 0.35395 0.35421 0.35474 0.35515 0.35545 Eigenvalues --- 0.35566 0.35636 0.35750 0.36036 0.36058 Eigenvalues --- 0.36474 0.41316 0.41904 0.42298 0.42407 Eigenvalues --- 0.42907 0.44135 0.45037 0.45631 0.46354 Eigenvalues --- 0.46689 0.46745 0.47316 0.47474 0.47616 Eigenvalues --- 0.47753 0.48842 0.49390 0.50201 0.52098 Eigenvalues --- 0.53220 0.54062 0.55938 0.56994 0.61286 Eigenvalues --- 0.63545 0.66907 1.26332 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 77 76 75 74 73 72 71 70 69 68 RFO step: Lambda=-1.31785105D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46811 0.53189 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 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1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 -0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 -0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 -0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 0.00000 2.07635 A47 2.20689 -0.00000 -0.00000 0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 -0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 -0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 0.00000 2.09459 A54 1.92777 0.00000 -0.00000 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-0.00000 0.00310 D79 0.00216 0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13892 -0.00000 -0.00000 0.00000 0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05099 0.00000 0.00001 0.00000 0.00001 -3.05098 D90 0.09120 0.00000 0.00001 0.00000 0.00001 0.09122 D91 0.09485 0.00000 0.00001 0.00000 0.00001 0.09487 D92 -3.04614 0.00000 0.00001 0.00000 0.00001 -3.04612 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 -0.00000 0.00000 -3.13679 D102 0.01185 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 -0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13763 D106 -0.00198 0.00000 -0.00000 0.00000 -0.00000 -0.00198 D107 -0.00338 -0.00000 -0.00000 0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 -0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 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=-4.267849D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720579 2.572125 2 9 0 -3.568668 -1.110794 1.745514 3 9 0 -7.012475 -1.111385 -1.421988 4 8 0 -0.870879 0.268632 -1.268134 5 7 0 -2.116383 2.042199 0.709460 6 7 0 1.546305 -1.023601 0.239130 7 7 0 -1.807984 2.736015 -0.408241 8 7 0 -3.470236 3.763708 0.716460 9 7 0 8.641681 0.969512 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569573 0.262738 12 6 0 -1.426311 0.804080 1.011948 13 6 0 -3.036610 -0.461807 -0.473751 14 6 0 -0.805616 -2.526559 -0.929588 15 6 0 0.475067 -1.390087 0.874461 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517896 -0.263991 -1.770260 18 6 0 2.648262 -0.974209 1.063730 19 6 0 -5.305124 -1.117978 0.185328 20 6 0 -4.850769 -0.476835 -2.109093 21 6 0 -3.108930 2.666768 1.363145 22 6 0 2.400800 -1.320530 2.369779 23 6 0 -5.723942 -0.900683 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650086 3.756351 -0.359974 26 6 0 5.123703 -0.597700 1.256087 27 6 0 4.007704 -0.131769 -0.833829 28 6 0 6.332106 -0.203660 0.705806 29 6 0 5.211384 0.263978 -1.395398 30 6 0 6.383517 0.231319 -0.627073 31 6 0 7.628235 0.638160 -1.199052 32 1 0 -1.532963 -2.012615 1.028645 33 1 0 -0.366516 1.026409 1.160737 34 1 0 -1.844485 0.412603 1.939195 35 1 0 -0.148428 -2.116426 -1.697672 36 1 0 -1.795876 -2.689935 -1.362432 37 1 0 -0.407192 -3.492158 -0.607329 38 1 0 -1.058947 1.225551 -1.330607 39 1 0 -2.811905 0.059107 -2.526914 40 1 0 -5.991244 -1.450702 0.954945 41 1 0 -5.211340 -0.319944 -3.119401 42 1 0 -3.524140 2.297204 2.290473 43 1 0 3.083841 -1.358020 3.206305 44 1 0 -2.663340 4.517490 -1.128047 45 1 0 5.106108 -0.938986 2.285877 46 1 0 3.095991 -0.108502 -1.420084 47 1 0 7.239289 -0.232848 1.299870 48 1 0 5.250644 0.599893 -2.426230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082417 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718929 3.128017 4.799544 7 N 5.939301 4.747274 6.551099 2.775889 1.351201 8 N 7.163228 4.982913 6.394290 4.786526 2.190105 9 N 9.353917 12.846969 15.793710 9.546553 11.068856 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478720 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650316 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135701 5.195174 6.600196 25 C 7.080881 5.382005 6.622172 4.019268 2.089699 26 C 4.705557 8.721245 12.438761 6.561801 7.725718 27 C 4.975189 8.063059 11.079257 4.914215 6.679246 28 C 6.080284 9.996460 13.543608 7.483481 8.741903 29 C 6.293189 9.425744 12.301018 6.083596 7.828708 30 C 6.768107 10.318742 13.486562 7.282761 8.792833 31 C 8.193124 11.708969 14.746559 8.507424 10.028526 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350450 3.354936 2.059554 35 H 4.380742 4.956296 6.942712 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818532 4.604531 7.068347 3.846454 5.940066 38 H 5.212960 4.606488 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451582 6.129382 4.880429 2.132232 43 H 2.447697 6.815491 11.109345 6.189218 6.696124 44 H 8.014982 6.383930 7.119383 4.613604 3.130920 45 H 4.437184 8.693288 12.674307 7.057883 7.971006 46 H 4.904183 7.446024 10.158093 3.987652 6.027380 47 H 6.780323 10.852711 14.535925 8.521793 9.646400 48 H 7.116509 9.905058 12.422603 6.238907 8.135471 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672056 12.655920 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418836 1.547212 13 C 4.671929 3.426351 4.411306 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689484 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222445 2.548138 18 C 1.377212 5.982523 7.746255 6.865803 4.440609 19 C 6.852290 5.237898 5.242116 14.222895 3.868109 20 C 6.836349 4.740659 5.279378 13.577051 3.844191 21 C 6.045945 2.198878 1.323639 12.252376 3.604398 22 C 2.314734 6.472003 7.940530 7.775840 4.816675 23 C 7.397071 5.391268 5.495944 14.497086 4.333354 24 C 2.453501 6.693216 8.587765 5.395767 5.548773 25 C 6.388784 1.323839 1.353296 11.703451 4.126699 26 C 3.743444 7.869684 9.652402 4.833095 6.836882 27 C 2.829327 6.498272 8.573081 4.834835 5.608786 28 C 4.877908 8.726045 10.574783 3.510855 7.935330 29 C 4.214540 7.507128 9.595758 3.512382 6.900791 30 C 5.071859 8.568668 10.553639 2.592162 7.968600 31 C 6.466815 9.698897 11.688212 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440847 2.159829 34 H 4.055904 3.303034 3.920211 11.101906 2.194045 35 H 2.795995 5.288000 7.172058 9.316125 2.830288 36 H 4.063476 5.509225 6.983894 11.064585 2.767392 37 H 3.259818 6.386861 7.986380 10.144210 3.502097 38 H 3.782868 1.921801 4.055495 9.709729 1.934187 39 H 5.274206 3.558436 4.967589 11.522076 2.707975 40 H 7.583499 6.073429 5.796761 15.061157 4.731064 41 H 7.578960 5.317153 5.866983 13.988828 4.713754 42 H 6.398841 3.228127 2.151989 12.861075 4.013757 43 H 3.358569 7.331850 8.682590 7.747655 5.836285 44 H 7.091825 2.103190 2.149762 11.860810 4.960892 45 H 4.107132 8.280615 9.906164 5.634145 7.129239 46 H 2.447840 5.758826 7.916702 5.654756 4.827005 47 H 5.844701 9.673931 11.445818 3.492344 8.914523 48 H 4.843760 7.645883 9.794895 3.495262 7.227381 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446024 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171151 6.702780 8.342752 6.607155 4.731102 27 C 5.219850 5.814742 7.061228 5.377010 4.120818 28 C 7.362437 7.829578 9.446208 7.682281 5.978375 29 C 6.582191 7.081385 8.331003 6.648937 5.506441 30 C 7.544770 8.000491 9.446837 7.705909 6.308196 31 C 8.919256 9.322063 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935831 6.405299 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358561 6.879947 8.610872 6.914339 4.862318 46 H 4.565771 5.215246 6.215236 4.616288 3.711689 47 H 8.302441 8.732167 10.430353 8.657487 6.875673 48 H 7.044969 7.512955 8.580091 6.978031 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309852 6.818477 4.531537 4.997268 22 C 6.660008 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903512 4.348005 7.244144 5.577246 5.081563 26 C 9.130877 9.162280 2.511288 10.496554 10.527542 27 C 8.118188 7.584791 2.481637 9.420195 8.956446 28 C 10.326411 10.156628 3.780551 11.684691 11.534947 29 C 9.439076 8.753262 3.761651 10.724059 10.114598 30 C 10.470788 9.979489 4.273669 11.794275 11.353724 31 C 11.816169 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619499 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297476 5.500435 5.576097 38 H 4.025094 2.908344 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698918 4.800970 7.092643 4.389421 5.367627 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790818 4.899517 7.948318 6.361013 5.539908 45 H 9.254436 9.554126 2.745158 10.622529 10.893519 46 H 7.355419 6.624976 2.668190 8.612498 7.985073 47 H 11.257836 11.186765 4.656491 12.624895 12.563840 48 H 9.778557 8.835377 4.629256 11.008886 10.163586 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805596 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631429 7.930234 0.000000 26 C 8.856887 3.029356 11.108789 1.403345 9.055451 27 C 7.956443 3.776030 9.766146 1.402929 7.724518 28 C 9.889622 4.412638 12.213304 2.425529 9.874075 29 C 9.089036 4.958489 11.000640 2.426025 8.664379 30 C 9.999947 5.220287 12.170217 2.803607 9.700679 31 C 11.223494 6.625640 13.440798 4.232593 10.773627 32 H 4.948959 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641717 3.870379 34 H 2.648002 4.605605 5.111625 6.043721 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522057 36 H 6.152003 5.780722 4.323226 6.395746 6.579452 37 H 7.008177 4.632921 5.936800 5.357811 7.591617 38 H 3.679109 5.669677 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042611 8.511469 2.162420 9.983785 6.325010 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942565 5.166382 8.195490 3.149278 43 H 7.612266 1.080614 9.823249 2.949016 8.470718 44 H 3.135245 8.483089 6.222859 8.493049 1.081409 45 H 9.018856 2.733370 11.352798 2.164892 9.444854 46 H 7.345034 4.039228 8.860547 2.146571 7.005592 47 H 10.746972 5.073336 13.203911 3.408825 10.792058 48 H 9.408178 5.900114 11.153546 3.409494 8.755237 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076872 7.519646 8.393289 33 H 5.726197 4.945045 6.825802 6.182888 7.027900 34 H 7.074107 6.498778 8.292025 7.805568 8.620824 35 H 6.231099 4.685993 7.171660 5.872417 7.023133 36 H 7.688605 6.364368 8.747757 7.604497 8.716475 37 H 6.514676 5.552911 7.612928 6.804263 7.744572 38 H 6.945530 5.268781 7.798544 6.343963 7.541467 39 H 8.815688 7.029228 9.702189 8.105274 9.391211 40 H 11.151697 10.242962 12.388792 11.574244 12.588355 41 H 11.226538 9.500002 12.161287 10.580469 11.872502 42 H 9.177996 8.508223 10.291311 9.696857 10.532883 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617032 8.136646 10.323291 8.954056 10.023366 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344783 3.257870 0.000000 34 H 9.981578 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713880 4.530876 1.776339 37 H 9.054157 2.476453 4.852336 4.878295 1.774386 38 H 8.708012 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309260 4.529279 4.583338 3.537611 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557134 42 H 11.802741 4.912386 3.586337 2.548795 6.839654 43 H 6.636522 5.146414 4.666350 5.387864 5.922140 44 H 10.998671 6.969315 4.764618 5.189277 7.117451 45 H 4.581839 6.841826 5.922697 7.089269 6.698148 46 H 4.598652 5.572174 4.465156 5.997049 3.825581 47 H 2.674798 8.955084 7.710601 9.129090 8.192160 48 H 2.675887 8.048520 6.678379 8.332639 6.087624 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418891 7.185356 4.509750 5.359438 4.681563 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667694 4.675049 7.143747 45 H 8.000835 6.729473 7.468071 9.319554 11.188587 46 H 5.531498 4.937811 4.364769 6.013019 9.487892 47 H 9.734440 8.528140 8.826497 10.758997 13.290942 48 H 7.849081 7.215565 6.434499 8.081292 11.917103 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818812 4.166165 9.291843 0.000000 45 H 11.664047 9.217057 2.261049 10.089219 0.000000 46 H 8.481989 7.961268 4.792173 7.392901 4.297025 47 H 13.211953 11.101075 4.708317 11.248225 2.453834 48 H 10.525194 10.105691 6.344597 8.925469 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797883965 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 251. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 3501 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1962. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 3501 3069. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.94D-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 0.000000487 -0.000002377 -0.000001656 2 9 0.000000325 -0.000001741 -0.000000362 3 9 -0.000000217 0.000001081 0.000000231 4 8 -0.000000223 0.000001127 0.000000467 5 7 0.000000103 -0.000000757 0.000002290 6 7 0.000000115 -0.000000197 -0.000001139 7 7 -0.000000163 0.000000340 0.000002881 8 7 0.000000029 -0.000000750 0.000004092 9 7 -0.000000288 0.000001798 -0.000000475 10 6 -0.000000015 0.000000053 0.000000140 11 6 0.000000068 -0.000000267 -0.000001216 12 6 0.000000142 -0.000000993 0.000001066 13 6 -0.000000077 0.000000336 0.000000123 14 6 -0.000000072 0.000000805 -0.000002126 15 6 0.000000186 -0.000000833 -0.000001257 16 6 0.000000133 -0.000000587 -0.000000041 17 6 -0.000000289 0.000001510 0.000000439 18 6 0.000000171 -0.000000914 -0.000001247 19 6 0.000000079 -0.000000356 -0.000000027 20 6 -0.000000325 0.000001788 0.000000458 21 6 0.000000116 -0.000001363 0.000003109 22 6 0.000000455 -0.000002148 -0.000001557 23 6 -0.000000162 0.000000857 0.000000140 24 6 0.000000100 -0.000000362 -0.000001100 25 6 -0.000000177 0.000000192 0.000004056 26 6 0.000000241 -0.000001029 -0.000001332 27 6 -0.000000146 0.000000877 -0.000000718 28 6 0.000000127 -0.000000488 -0.000001141 29 6 -0.000000256 0.000001432 -0.000000560 30 6 -0.000000107 0.000000755 -0.000000764 31 6 -0.000000227 0.000001319 -0.000000605 32 1 0.000000231 -0.000001016 -0.000001527 33 1 0.000000162 -0.000001101 0.000001095 34 1 0.000000307 -0.000001880 0.000000787 35 1 -0.000000215 0.000001555 -0.000001856 36 1 -0.000000146 0.000001191 -0.000002108 37 1 0.000000005 0.000000533 -0.000003081 38 1 -0.000000259 0.000001184 0.000001395 39 1 -0.000000428 0.000002233 0.000000618 40 1 0.000000192 -0.000001092 -0.000000251 41 1 -0.000000513 0.000002710 0.000000668 42 1 0.000000295 -0.000002264 0.000002840 43 1 0.000000577 -0.000002892 -0.000001698 44 1 -0.000000320 0.000000921 0.000004730 45 1 0.000000409 -0.000001973 -0.000001647 46 1 -0.000000229 0.000001387 -0.000000534 47 1 0.000000221 -0.000000993 -0.000001354 48 1 -0.000000422 0.000002387 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004730 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000062 RMS 0.000000012 Search for a local minimum. Step number 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= 2.27D-12 DEPred=-4.27D-12 R=-5.33D-01 Trust test=-5.33D-01 RLast= 3.01D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00074 0.00216 0.00273 0.00344 0.00520 Eigenvalues --- 0.00588 0.00975 0.01310 0.01473 0.01497 Eigenvalues --- 0.01799 0.01933 0.01966 0.02055 0.02064 Eigenvalues --- 0.02125 0.02134 0.02162 0.02164 0.02177 Eigenvalues --- 0.02179 0.02193 0.02202 0.02220 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02468 Eigenvalues --- 0.02506 0.02673 0.02783 0.02909 0.03894 Eigenvalues --- 0.04832 0.04958 0.05450 0.05600 0.05685 Eigenvalues --- 0.05751 0.05839 0.06272 0.06622 0.06967 Eigenvalues --- 0.07400 0.08197 0.08482 0.09323 0.12398 Eigenvalues --- 0.14549 0.14702 0.15712 0.15966 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16011 0.16012 Eigenvalues --- 0.16060 0.16080 0.16156 0.16845 0.17378 Eigenvalues --- 0.17781 0.18872 0.19893 0.21957 0.22219 Eigenvalues --- 0.22715 0.22856 0.23371 0.23905 0.24099 Eigenvalues --- 0.24293 0.24655 0.24811 0.24894 0.25018 Eigenvalues --- 0.25068 0.25794 0.25873 0.26276 0.26791 Eigenvalues --- 0.27836 0.28377 0.29344 0.29655 0.30912 Eigenvalues --- 0.32556 0.32777 0.34007 0.34438 0.34485 Eigenvalues --- 0.34509 0.34559 0.34824 0.34983 0.35330 Eigenvalues --- 0.35396 0.35422 0.35477 0.35511 0.35548 Eigenvalues --- 0.35566 0.35641 0.35749 0.36037 0.36049 Eigenvalues --- 0.36458 0.41349 0.41966 0.42411 0.42422 Eigenvalues --- 0.42912 0.44320 0.45052 0.45626 0.46357 Eigenvalues --- 0.46690 0.46784 0.47333 0.47503 0.47620 Eigenvalues --- 0.47798 0.48824 0.49425 0.50199 0.52177 Eigenvalues --- 0.53251 0.54121 0.55962 0.57003 0.61197 Eigenvalues --- 0.63553 0.66624 1.26443 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 78 77 76 75 74 73 72 71 70 69 RFO step: Lambda=-1.44628020D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.36798483D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001424 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 -0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00280 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000094 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-1.040506D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720585 2.572120 2 9 0 -3.568667 -1.110799 1.745513 3 9 0 -7.012477 -1.111379 -1.421987 4 8 0 -0.870879 0.268634 -1.268135 5 7 0 -2.116382 2.042197 0.709464 6 7 0 1.546304 -1.023603 0.239128 7 7 0 -1.807983 2.736015 -0.408236 8 7 0 -3.470232 3.763708 0.716470 9 7 0 8.641681 0.969512 -1.663926 10 6 0 -1.557701 -0.217212 -0.142854 11 6 0 -0.888937 -1.569574 0.262734 12 6 0 -1.426310 0.804077 1.011950 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526558 -0.929595 15 6 0 0.475067 -1.390090 0.874457 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517898 -0.263986 -1.770260 18 6 0 2.648261 -0.974211 1.063728 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850771 -0.476829 -2.109093 21 6 0 -3.108927 2.666767 1.363152 22 6 0 2.400799 -1.320535 2.369777 23 6 0 -5.723943 -0.900679 -1.119203 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650084 3.756352 -0.359966 26 6 0 5.123697 -0.597673 1.256095 27 6 0 4.007709 -0.131795 -0.833838 28 6 0 6.332101 -0.203634 0.705814 29 6 0 5.211388 0.263952 -1.395407 30 6 0 6.383517 0.231319 -0.627073 31 6 0 7.628235 0.638160 -1.199051 32 1 0 -1.532963 -2.012619 1.028640 33 1 0 -0.366515 1.026405 1.160738 34 1 0 -1.844484 0.412598 1.939195 35 1 0 -0.148429 -2.116423 -1.697678 36 1 0 -1.795876 -2.689932 -1.362439 37 1 0 -0.407192 -3.492158 -0.607339 38 1 0 -1.058947 1.225553 -1.330605 39 1 0 -2.811907 0.059113 -2.526913 40 1 0 -5.991244 -1.450703 0.954944 41 1 0 -5.211343 -0.319935 -3.119400 42 1 0 -3.524136 2.297201 2.290481 43 1 0 3.083840 -1.358028 3.206303 44 1 0 -2.663338 4.517493 -1.128037 45 1 0 5.106099 -0.938936 2.285893 46 1 0 3.095999 -0.108548 -1.420099 47 1 0 7.239280 -0.232801 1.299885 48 1 0 5.250653 0.599846 -2.426245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082415 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799543 7 N 5.939300 4.747274 6.551098 2.775889 1.351201 8 N 7.163226 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793711 9.546554 11.068855 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400750 5.650313 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965230 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005682 10.150417 5.144291 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633725 11.135701 5.195174 6.600193 25 C 7.080879 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721240 12.438759 6.561797 7.725701 27 C 4.975189 8.063062 11.079259 4.914222 6.679259 28 C 6.080284 9.996456 13.543607 7.483478 8.741889 29 C 6.293190 9.425746 12.301021 6.083601 7.828720 30 C 6.768107 10.318741 13.486562 7.282762 8.792831 31 C 8.193124 11.708969 14.746560 8.507425 10.028525 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416203 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956297 6.942714 2.528821 5.192427 36 H 4.784364 3.910986 5.450531 3.101229 5.175766 37 H 3.818532 4.604531 7.068348 3.846454 5.940066 38 H 5.212959 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451584 6.129385 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189219 6.696121 44 H 8.014981 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693280 12.674304 7.057876 7.970980 46 H 4.904184 7.446031 10.158098 3.987666 6.027409 47 H 6.780323 10.852704 14.535922 8.521786 9.646378 48 H 7.116509 9.905063 12.422607 6.238916 8.135493 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672056 12.655918 0.000000 10 C 3.229710 2.975671 4.499327 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418835 1.547212 13 C 4.671929 3.426351 4.411307 11.825722 1.535088 14 C 3.025941 5.382492 7.026888 10.100157 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521373 4.313999 4.689486 12.924714 2.578071 17 C 5.500982 3.711997 4.733753 12.222446 2.548138 18 C 1.377212 5.982522 7.746252 6.865803 4.440608 19 C 6.852290 5.237898 5.242118 14.222895 3.868109 20 C 6.836349 4.740658 5.279379 13.577052 3.844191 21 C 6.045944 2.198878 1.323639 12.252374 3.604398 22 C 2.314734 6.472001 7.940526 7.775841 4.816674 23 C 7.397072 5.391267 5.495946 14.497086 4.333354 24 C 2.453501 6.693215 8.587761 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703450 4.126699 26 C 3.743445 7.869668 9.652381 4.833095 6.836877 27 C 2.829326 6.498288 8.573097 4.834835 5.608791 28 C 4.877909 8.726031 10.574765 3.510855 7.935326 29 C 4.214539 7.507142 9.595772 3.512382 6.900796 30 C 5.071859 8.568668 10.553637 2.592162 7.968600 31 C 6.466815 9.698897 11.688210 1.163175 9.285938 32 H 3.329170 4.968880 6.100526 10.939214 2.143943 33 H 2.951403 2.731716 4.162122 9.440846 2.159829 34 H 4.055903 3.303034 3.920211 11.101905 2.194045 35 H 2.795996 5.287999 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983896 11.064585 2.767392 37 H 3.259819 6.386861 7.986380 10.144210 3.502097 38 H 3.782869 1.921801 4.055496 9.709730 1.934187 39 H 5.274207 3.558435 4.967590 11.522077 2.707974 40 H 7.583499 6.073429 5.796763 15.061157 4.731064 41 H 7.578961 5.317151 5.866985 13.988830 4.713754 42 H 6.398840 3.228127 2.151990 12.861073 4.013758 43 H 3.358569 7.331849 8.682587 7.747656 5.836284 44 H 7.091824 2.103190 2.149762 11.860810 4.960892 45 H 4.107135 8.280588 9.906130 5.634145 7.129231 46 H 2.447838 5.758858 7.916734 5.654756 4.827016 47 H 5.844702 9.673909 11.445789 3.492344 8.914517 48 H 4.843758 7.645909 9.794923 3.495262 7.227388 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564978 7.047595 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702768 8.342749 6.607162 4.731103 27 C 5.219848 5.814752 7.061233 5.377002 4.120817 28 C 7.362438 7.829568 9.446205 7.682288 5.978375 29 C 6.582190 7.081394 8.331006 6.648930 5.506440 30 C 7.544770 8.000490 9.446837 7.705909 6.308196 31 C 8.919256 9.322062 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358564 6.879927 8.610866 6.914353 4.862320 46 H 4.565768 5.215268 6.215245 4.616272 3.711687 47 H 8.302442 8.732151 10.430348 8.657497 6.875673 48 H 7.044967 7.512970 8.580097 6.978019 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768872 4.309854 6.818473 4.531539 4.997269 22 C 6.660007 7.299806 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269670 9.172503 25 C 4.903513 4.348005 7.244141 5.577246 5.081563 26 C 9.130873 9.162278 2.511289 10.496551 10.527540 27 C 8.118192 7.584795 2.481637 9.420197 8.956449 28 C 10.326407 10.156626 3.780551 11.684689 11.534945 29 C 9.439079 8.753266 3.761651 10.724062 10.114601 30 C 10.470787 9.979489 4.273669 11.794276 11.353725 31 C 11.816169 11.197162 5.702636 13.125255 12.561727 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493002 3.619496 5.471715 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845791 4.092858 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845478 37 H 4.539226 4.631411 4.297478 5.500436 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698920 4.800972 7.092639 4.389424 5.367630 43 H 7.578420 8.339427 2.219835 8.919565 9.591037 44 H 5.790819 4.899517 7.948316 6.361013 5.539908 45 H 9.254430 9.554122 2.745159 10.622524 10.893517 46 H 7.355426 6.624983 2.668190 8.612504 7.985079 47 H 11.257830 11.186761 4.656491 12.624890 12.563837 48 H 9.778562 8.835383 4.629256 11.008890 10.163591 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072186 8.852157 0.000000 24 C 7.805592 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631429 7.930231 0.000000 26 C 8.856869 3.029355 11.108787 1.403345 9.055432 27 C 7.956457 3.776031 9.766149 1.402929 7.724535 28 C 9.889605 4.412638 12.213303 2.425529 9.874058 29 C 9.089049 4.958490 11.000642 2.426026 8.664395 30 C 9.999944 5.220288 12.170218 2.803608 9.700677 31 C 11.223492 6.625641 13.440799 4.232594 10.773626 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824648 6.133011 4.641714 3.870379 34 H 2.648002 4.605602 5.111624 6.043719 4.137127 35 H 6.404071 4.865818 5.735767 4.895353 6.522057 36 H 6.152005 5.780723 4.323228 6.395747 6.579452 37 H 7.008177 4.632923 5.936801 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692620 7.283769 3.373841 7.427696 4.288522 40 H 5.042613 8.511467 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846251 5.548932 42 H 1.081164 6.942561 5.166385 8.195486 3.149278 43 H 7.612262 1.080614 9.823248 2.949017 8.470716 44 H 3.135245 8.483086 6.222859 8.493047 1.081409 45 H 9.018824 2.733369 11.352795 2.164893 9.444822 46 H 7.345064 4.039229 8.860552 2.146571 7.005626 47 H 10.746947 5.073335 13.203908 3.408825 10.792032 48 H 9.408202 5.900115 11.153551 3.409494 8.755266 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519645 8.393289 33 H 5.726182 4.945058 6.825790 6.182898 7.027899 34 H 7.074095 6.498787 8.292015 7.805575 8.620823 35 H 6.231106 4.685984 7.171667 5.872409 7.023133 36 H 7.688613 6.364360 8.747763 7.604491 8.716475 37 H 6.514688 5.552899 7.612938 6.804253 7.744572 38 H 6.945521 5.268792 7.798536 6.343972 7.541467 39 H 8.815687 7.029232 9.702187 8.105278 9.391212 40 H 11.151694 10.242964 12.388789 11.574246 12.588355 41 H 11.226538 9.500005 12.161286 10.580473 11.872504 42 H 9.177977 8.508235 10.291294 9.696868 10.532880 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617013 8.136664 10.323274 8.954073 10.023365 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344782 3.257870 0.000000 34 H 9.981577 2.609183 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530877 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708012 4.034412 2.593437 3.459705 3.483186 39 H 10.540165 4.309260 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451208 41 H 13.017698 5.796713 6.603376 6.120599 5.557136 42 H 11.802738 4.912388 3.586336 2.548796 6.839655 43 H 6.636524 5.146414 4.666349 5.387862 5.922141 44 H 10.998671 6.969316 4.764618 5.189277 7.117450 45 H 4.581838 6.841829 5.922672 7.089249 6.698162 46 H 4.598652 5.572171 4.465181 5.997068 3.825561 47 H 2.674798 8.955086 7.710582 9.129075 8.192170 48 H 2.675887 8.048518 6.678396 8.332652 6.087611 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681567 43 H 6.816084 5.593360 6.664916 8.344931 9.350634 44 H 7.263223 8.337615 3.667693 4.675048 7.143747 45 H 8.000848 6.729495 7.468056 9.319550 11.188582 46 H 5.531483 4.937787 4.364792 6.013027 9.487897 47 H 9.734449 8.528156 8.826485 10.758994 13.290938 48 H 7.849070 7.215547 6.434515 8.081299 11.917107 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664046 9.217025 2.261045 10.089187 0.000000 46 H 8.481995 7.961294 4.792175 7.392937 4.297025 47 H 13.211952 11.101049 4.708316 11.248197 2.453833 48 H 10.525199 10.105712 6.344600 8.925500 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797854651 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2299. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2299. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3047 816. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000385 -0.000002389 -0.000001690 2 9 0.000000332 -0.000001747 -0.000000342 3 9 -0.000000199 0.000001082 0.000000233 4 8 -0.000000237 0.000001142 0.000000478 5 7 0.000000088 -0.000000707 0.000002254 6 7 -0.000000069 -0.000000247 -0.000001034 7 7 -0.000000163 0.000000320 0.000002923 8 7 -0.000000063 -0.000000745 0.000004180 9 7 -0.000000316 0.000001785 -0.000000466 10 6 0.000000010 0.000000053 0.000000162 11 6 0.000000167 -0.000000311 -0.000001129 12 6 0.000000180 -0.000001026 0.000001086 13 6 -0.000000066 0.000000337 0.000000139 14 6 -0.000000069 0.000000827 -0.000002120 15 6 0.000000236 -0.000000768 -0.000001348 16 6 0.000000082 -0.000000575 -0.000000114 17 6 -0.000000271 0.000001510 0.000000451 18 6 0.000000223 -0.000000882 -0.000001458 19 6 0.000000083 -0.000000354 -0.000000044 20 6 -0.000000344 0.000001784 0.000000457 21 6 0.000000123 -0.000001386 0.000003118 22 6 0.000000474 -0.000002143 -0.000001465 23 6 -0.000000166 0.000000844 0.000000198 24 6 0.000000101 -0.000000346 -0.000001143 25 6 -0.000000097 0.000000143 0.000004009 26 6 0.000000212 -0.000001040 -0.000001315 27 6 -0.000000129 0.000000877 -0.000000697 28 6 0.000000167 -0.000000488 -0.000001146 29 6 -0.000000294 0.000001439 -0.000000546 30 6 -0.000000163 0.000000751 -0.000000782 31 6 -0.000000160 0.000001341 -0.000000624 32 1 0.000000242 -0.000001009 -0.000001556 33 1 0.000000126 -0.000001101 0.000001095 34 1 0.000000319 -0.000001854 0.000000756 35 1 -0.000000233 0.000001535 -0.000001848 36 1 -0.000000138 0.000001185 -0.000002113 37 1 -0.000000003 0.000000540 -0.000003093 38 1 -0.000000253 0.000001169 0.000001394 39 1 -0.000000430 0.000002232 0.000000613 40 1 0.000000202 -0.000001086 -0.000000265 41 1 -0.000000516 0.000002711 0.000000655 42 1 0.000000313 -0.000002246 0.000002798 43 1 0.000000633 -0.000002905 -0.000001630 44 1 -0.000000331 0.000000958 0.000004704 45 1 0.000000414 -0.000001998 -0.000001633 46 1 -0.000000219 0.000001402 -0.000000522 47 1 0.000000240 -0.000001014 -0.000001347 48 1 -0.000000419 0.000002399 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004704 RMS 0.000001282 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 0.000000025 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= -2.77D-11 DEPred=-1.04D-12 R= 2.67D+01 Trust test= 2.67D+01 RLast= 4.96D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00235 0.00271 0.00350 0.00512 Eigenvalues --- 0.00575 0.00974 0.01307 0.01478 0.01495 Eigenvalues --- 0.01799 0.01922 0.01966 0.02054 0.02064 Eigenvalues --- 0.02125 0.02134 0.02159 0.02163 0.02177 Eigenvalues --- 0.02179 0.02192 0.02202 0.02218 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02285 0.02466 Eigenvalues --- 0.02506 0.02673 0.02772 0.02912 0.03885 Eigenvalues --- 0.04819 0.04955 0.05450 0.05599 0.05685 Eigenvalues --- 0.05738 0.05843 0.06260 0.06624 0.06959 Eigenvalues --- 0.07397 0.08174 0.08479 0.09323 0.12342 Eigenvalues --- 0.14408 0.14689 0.15709 0.15967 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16058 0.16080 0.16153 0.16849 0.17373 Eigenvalues --- 0.17762 0.18869 0.19980 0.21956 0.22192 Eigenvalues --- 0.22719 0.22788 0.23373 0.23815 0.24100 Eigenvalues --- 0.24272 0.24666 0.24823 0.24896 0.25021 Eigenvalues --- 0.25067 0.25791 0.25876 0.26234 0.26780 Eigenvalues --- 0.27832 0.28388 0.29352 0.29636 0.30961 Eigenvalues --- 0.32536 0.32835 0.34065 0.34438 0.34484 Eigenvalues --- 0.34505 0.34547 0.34828 0.34976 0.35314 Eigenvalues --- 0.35394 0.35422 0.35477 0.35517 0.35548 Eigenvalues --- 0.35567 0.35636 0.35746 0.36035 0.36064 Eigenvalues --- 0.36457 0.41329 0.41910 0.42351 0.42407 Eigenvalues --- 0.42911 0.44202 0.45045 0.45634 0.46350 Eigenvalues --- 0.46685 0.46768 0.47322 0.47501 0.47620 Eigenvalues --- 0.47780 0.48829 0.49392 0.50176 0.52213 Eigenvalues --- 0.53231 0.54084 0.55953 0.56989 0.61229 Eigenvalues --- 0.63580 0.66704 1.26471 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 79 78 77 76 75 74 73 72 71 70 RFO step: Lambda=-1.00004371D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.83252752D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004667 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 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0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 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-0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.147479D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720574 2.572133 2 9 0 -3.568670 -1.110784 1.745520 3 9 0 -7.012474 -1.111390 -1.421986 4 8 0 -0.870877 0.268622 -1.268135 5 7 0 -2.116380 2.042202 0.709447 6 7 0 1.546303 -1.023602 0.239136 7 7 0 -1.807976 2.736012 -0.408257 8 7 0 -3.470231 3.763712 0.716433 9 7 0 8.641674 0.969531 -1.663925 10 6 0 -1.557700 -0.217215 -0.142851 11 6 0 -0.888938 -1.569574 0.262748 12 6 0 -1.426310 0.804083 1.011944 13 6 0 -3.036610 -0.461811 -0.473749 14 6 0 -0.805618 -2.526568 -0.929572 15 6 0 0.475066 -1.390086 0.874469 16 6 0 -3.968623 -0.892779 0.471571 17 6 0 -3.517894 -0.264001 -1.770260 18 6 0 2.648261 -0.974210 1.063734 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850767 -0.476846 -2.109093 21 6 0 -3.108928 2.666776 1.363126 22 6 0 2.400802 -1.320527 2.369784 23 6 0 -5.723941 -0.900688 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650078 3.756348 -0.359998 26 6 0 5.123712 -0.597758 1.256069 27 6 0 4.007690 -0.131708 -0.833808 28 6 0 6.332115 -0.203714 0.705788 29 6 0 5.211368 0.264044 -1.395377 30 6 0 6.383512 0.231328 -0.627071 31 6 0 7.628229 0.638175 -1.199049 32 1 0 -1.532965 -2.012611 1.028658 33 1 0 -0.366515 1.026412 1.160732 34 1 0 -1.844485 0.412613 1.939193 35 1 0 -0.148430 -2.116440 -1.697659 36 1 0 -1.795878 -2.689946 -1.362414 37 1 0 -0.407194 -3.492165 -0.607308 38 1 0 -1.058942 1.225540 -1.330613 39 1 0 -2.811902 0.059091 -2.526915 40 1 0 -5.991246 -1.450694 0.954950 41 1 0 -5.211337 -0.319961 -3.119402 42 1 0 -3.524141 2.297217 2.290455 43 1 0 3.083844 -1.358011 3.206310 44 1 0 -2.663329 4.517483 -1.128076 45 1 0 5.106127 -0.939098 2.285841 46 1 0 3.095968 -0.108399 -1.420048 47 1 0 7.239306 -0.232947 1.299836 48 1 0 5.250619 0.600006 -2.426194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436908 0.000000 3 F 8.748962 4.678983 0.000000 4 O 4.617828 4.273519 6.296611 0.000000 5 N 5.082422 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332892 8.718927 3.128013 4.799541 7 N 5.939304 4.747276 6.551102 2.775889 1.351201 8 N 7.163234 4.982913 6.394290 4.786524 2.190105 9 N 9.353916 12.846966 15.793705 9.546546 11.068841 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387354 2.407070 1.449358 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098172 6.385160 2.816375 5.027737 15 C 1.750890 4.145907 7.836749 3.025496 4.303885 16 C 5.228888 1.352935 3.591432 3.737841 3.478722 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255695 9.976343 4.400747 5.650315 19 C 6.534263 2.334420 2.344899 4.868036 4.519903 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965239 3.824597 6.104839 4.205181 1.342587 22 C 1.712817 6.005689 10.150420 5.144292 5.871082 23 C 7.495348 3.591094 1.340295 4.994166 5.001906 24 C 3.980067 7.633727 11.135699 5.195170 6.600192 25 C 7.080885 5.382006 6.622175 4.019267 2.089699 26 C 4.705556 8.721254 12.438763 6.561808 7.725744 27 C 4.975188 8.063049 11.079248 4.914196 6.679203 28 C 6.080283 9.996467 13.543609 7.483486 8.741922 29 C 6.293188 9.425734 12.301010 6.083578 7.828666 30 C 6.768106 10.318740 13.486557 7.282755 8.792821 31 C 8.193122 11.708967 14.746555 8.507418 10.028512 32 H 2.769299 2.339077 6.069833 3.304185 4.108988 33 H 3.283207 3.894019 7.443749 2.593844 2.073045 34 H 3.416212 2.308909 6.350450 3.354936 2.059554 35 H 4.380740 4.956295 6.942710 2.528822 5.192426 36 H 4.784362 3.910984 5.450528 3.101231 5.175766 37 H 3.818527 4.604531 7.068346 3.846455 5.940066 38 H 5.212961 4.606489 6.396416 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322930 3.858823 40 H 6.935521 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871164 3.451580 6.129379 4.880428 2.132232 43 H 2.447697 6.815496 11.109347 6.189218 6.696126 44 H 8.014986 6.383932 7.119386 4.613603 3.130920 45 H 4.437183 8.693304 12.674311 7.057897 7.971058 46 H 4.904182 7.446005 10.158080 3.987616 6.027305 47 H 6.780323 10.852722 14.535928 8.521803 9.646436 48 H 7.116508 9.905042 12.422591 6.238881 8.135407 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611735 10.672036 12.655900 0.000000 10 C 3.229707 2.975672 4.499325 10.380234 0.000000 11 C 2.495804 4.453420 5.942462 10.049462 1.562252 12 C 3.574086 2.427959 3.608926 10.418826 1.547212 13 C 4.671927 3.426353 4.411305 11.825716 1.535087 14 C 3.025940 5.382493 7.026886 10.100163 2.552973 15 C 1.298271 4.886957 6.492456 8.871568 2.557871 16 C 5.521372 4.314001 4.689484 12.924710 2.578071 17 C 5.500978 3.712001 4.733750 12.222439 2.548138 18 C 1.377212 5.982520 7.746255 6.865802 4.440608 19 C 6.852289 5.237901 5.242116 14.222891 3.868109 20 C 6.836346 4.740662 5.279377 13.577045 3.844191 21 C 6.045942 2.198878 1.323639 12.252360 3.604397 22 C 2.314735 6.472004 7.940535 7.775838 4.816677 23 C 7.397069 5.391272 5.495944 14.497080 4.333354 24 C 2.453501 6.693209 8.587761 5.395767 5.548770 25 C 6.388779 1.323839 1.353296 11.703428 4.126699 26 C 3.743441 7.869708 9.652434 4.833095 6.836890 27 C 2.829330 6.498222 8.573031 4.834835 5.608770 28 C 4.877907 8.726062 10.574808 3.510855 7.935336 29 C 4.214542 7.507079 9.595707 3.512382 6.900777 30 C 5.071860 8.568653 10.553625 2.592162 7.968596 31 C 6.466816 9.698879 11.688194 1.163175 9.285933 32 H 3.329170 4.968880 6.100524 10.939216 2.143943 33 H 2.951402 2.731715 4.162123 9.440836 2.159829 34 H 4.055903 3.303034 3.920211 11.101898 2.194045 35 H 2.795995 5.287999 7.172056 9.316130 2.830287 36 H 4.063476 5.509226 6.983893 11.064591 2.767392 37 H 3.259819 6.386861 7.986379 10.144219 3.502097 38 H 3.782864 1.921800 4.055494 9.709716 1.934187 39 H 5.274202 3.558438 4.967587 11.522068 2.707974 40 H 7.583498 6.073432 5.796761 15.061153 4.731064 41 H 7.578957 5.317156 5.866982 13.988821 4.713754 42 H 6.398840 3.228127 2.151990 12.861062 4.013756 43 H 3.358569 7.331850 8.682594 7.747651 5.836286 44 H 7.091819 2.103190 2.149762 11.860784 4.960892 45 H 4.107127 8.280665 9.906230 5.634146 7.129254 46 H 2.447846 5.758738 7.916613 5.654756 4.826976 47 H 5.844699 9.673966 11.445865 3.492344 8.914534 48 H 4.843763 7.645807 9.794813 3.495262 7.227359 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487228 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489545 17 C 3.570582 3.640905 1.397033 3.630758 4.919999 18 C 3.675298 4.446025 5.911359 4.279295 2.220710 19 C 4.439892 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807137 2.442487 4.685708 6.172532 21 C 4.907734 2.534592 3.628690 6.126379 5.435248 22 C 3.914589 4.583065 6.195847 4.756197 2.439112 23 C 5.072914 5.090939 2.798387 5.183565 6.530078 24 C 4.940441 5.564978 7.047592 5.331954 3.584022 25 C 5.644012 3.477887 4.237359 6.572783 6.146236 26 C 6.171148 6.702801 8.342758 6.607139 4.731101 27 C 5.219852 5.814711 7.061216 5.377030 4.120820 28 C 7.362435 7.829593 9.446212 7.682270 5.978373 29 C 6.582193 7.081356 8.330990 6.648955 5.506442 30 C 7.544770 8.000484 9.446833 7.705913 6.308196 31 C 8.919257 9.322054 10.745921 9.012103 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124689 35 H 2.165782 4.183824 3.546453 1.090898 2.744482 36 H 2.172309 4.240566 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781974 3.749276 39 H 3.759330 3.872777 2.130098 3.641746 4.947088 40 H 5.150420 5.091750 3.427674 5.621358 6.467097 41 H 5.628820 5.714712 3.427687 5.392108 7.030743 42 H 5.099800 2.874880 3.935828 6.405298 5.620932 43 H 4.948971 5.461811 7.197636 5.796461 3.499177 44 H 6.491158 4.460857 5.035956 7.287603 6.982770 45 H 6.358554 6.879987 8.610883 6.914309 4.862313 46 H 4.565776 5.215190 6.215214 4.616328 3.711692 47 H 8.302438 8.732194 10.430361 8.657468 6.875671 48 H 7.044973 7.512910 8.580073 6.978062 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823297 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758805 1.391640 8.157795 2.425257 0.000000 21 C 3.768869 4.309850 6.818478 4.531537 4.997266 22 C 6.660011 7.299807 1.373659 8.012126 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803904 1.470273 9.269669 9.172499 25 C 4.903514 4.348005 7.244141 5.577248 5.081565 26 C 9.130883 9.162283 2.511288 10.496559 10.527544 27 C 8.118178 7.584778 2.481637 9.420185 8.956435 28 C 10.326415 10.156629 3.780551 11.684695 11.534947 29 C 9.439066 8.753250 3.761651 10.724050 10.114587 30 C 10.470784 9.979483 4.273668 11.794272 11.353719 31 C 11.816166 11.197155 5.702636 13.125252 12.561720 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619499 5.471716 5.749788 34 H 2.893081 4.125305 4.782727 4.170703 5.120301 35 H 4.560348 3.845788 4.092855 5.579792 4.996951 36 H 3.363648 3.002813 5.346056 4.145048 3.845476 37 H 4.539225 4.631410 4.297474 5.500435 5.576096 38 H 4.025094 2.908345 4.931040 5.081360 4.228722 39 H 3.351862 1.084131 6.616181 3.867548 2.149133 40 H 2.153121 3.866843 8.653321 1.083410 3.411368 41 H 3.842857 2.165887 8.927483 3.401013 1.084135 42 H 3.698915 4.800966 7.092646 4.389418 5.367624 43 H 7.578425 8.339428 2.219835 8.919570 9.591039 44 H 5.790820 4.899518 7.948315 6.361016 5.539910 45 H 9.254448 9.554133 2.745157 10.622538 10.893524 46 H 7.355400 6.624955 2.668191 8.612482 7.985057 47 H 11.257845 11.186770 4.656491 12.624902 12.563843 48 H 9.778541 8.835360 4.629256 11.008872 10.163571 21 22 23 24 25 21 C 0.000000 22 C 6.875251 0.000000 23 C 5.072183 8.852160 0.000000 24 C 7.805593 2.539338 9.806884 0.000000 25 C 2.089705 7.664056 5.631431 7.930227 0.000000 26 C 8.856919 3.029356 11.108792 1.403345 9.055480 27 C 7.956399 3.776028 9.766137 1.402929 7.724464 28 C 9.889646 4.412638 12.213306 2.425529 9.874096 29 C 9.088993 4.958487 11.000630 2.426025 8.664325 30 C 9.999936 5.220285 12.170213 2.803607 9.700662 31 C 11.223481 6.625638 13.440794 4.232593 10.773607 32 H 4.948959 4.213326 4.838797 5.688319 6.037980 33 H 3.201966 3.824654 6.133011 4.641714 3.870378 34 H 2.648003 4.605610 5.111625 6.043720 4.137127 35 H 6.404069 4.865815 5.735764 4.895351 6.522056 36 H 6.152002 5.780721 4.323225 6.395746 6.579453 37 H 7.008176 4.632918 5.936799 5.357811 7.591616 38 H 3.679107 5.669677 5.131058 5.619073 3.143055 39 H 4.692617 7.283769 3.373841 7.427691 4.288522 40 H 5.042611 8.511473 2.162420 9.983785 6.325012 41 H 5.782195 9.438059 2.144950 9.846246 5.548933 42 H 1.081164 6.942573 5.166379 8.195490 3.149278 43 H 7.612271 1.080614 9.823252 2.949015 8.470719 44 H 3.135245 8.483090 6.222862 8.493041 1.081409 45 H 9.018917 2.733372 11.352804 2.164892 9.444914 46 H 7.344956 4.039225 8.860532 2.146571 7.005499 47 H 10.747016 5.073336 13.203916 3.408825 10.792101 48 H 9.408109 5.900111 11.153532 3.409494 8.755151 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140475 8.076870 7.519649 8.393289 33 H 5.726222 4.945008 6.825820 6.182854 7.027892 34 H 7.074128 6.498752 8.292040 7.805543 8.620819 35 H 6.231083 4.686015 7.171649 5.872437 7.023137 36 H 7.688591 6.364386 8.747747 7.604514 8.716478 37 H 6.514652 5.552943 7.612911 6.804293 7.744578 38 H 6.945542 5.268748 7.798552 6.343931 7.541456 39 H 8.815690 7.029214 9.702189 8.105260 9.391204 40 H 11.151703 10.242954 12.388796 11.574236 12.588353 41 H 11.226538 9.499991 12.161286 10.580459 11.872496 42 H 9.178028 8.508183 10.291336 9.696818 10.532875 43 H 2.922753 4.322021 4.258670 5.322870 5.301756 44 H 9.617060 8.136589 10.323312 8.953997 10.023346 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344773 3.257869 0.000000 34 H 9.981571 2.609182 1.779648 0.000000 35 H 8.265165 3.059497 4.253878 4.743353 0.000000 36 H 9.995843 2.499026 4.713880 4.530876 1.776339 37 H 9.054165 2.476454 4.852336 4.878295 1.774386 38 H 8.708000 4.034412 2.593436 3.459705 3.483187 39 H 10.540157 4.309261 4.529279 4.583338 3.537610 40 H 13.946082 4.494158 6.149472 4.651481 6.451205 41 H 13.017690 5.796714 6.603376 6.120600 5.557132 42 H 11.802730 4.912385 3.586338 2.548796 6.839652 43 H 6.636519 5.146416 4.666352 5.387869 5.922139 44 H 10.998648 6.969315 4.764617 5.189277 7.117449 45 H 4.581839 6.841819 5.922745 7.089309 6.698118 46 H 4.598653 5.572181 4.465088 5.997002 3.825626 47 H 2.674798 8.955081 7.710632 9.129118 8.192141 48 H 2.675887 8.048526 6.678327 8.332600 6.087658 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153660 4.698823 2.421695 0.000000 40 H 4.950458 6.147348 6.059179 4.950865 0.000000 41 H 4.513224 6.281185 4.778151 2.500402 4.299670 42 H 6.418889 7.185355 4.509748 5.359435 4.681561 43 H 6.816083 5.593357 6.664915 8.344931 9.350641 44 H 7.263224 8.337615 3.667692 4.675049 7.143750 45 H 8.000807 6.729426 7.468098 9.319559 11.188597 46 H 5.531534 4.937871 4.364708 6.012997 9.487878 47 H 9.734422 8.528110 8.826516 10.759001 13.290951 48 H 7.849110 7.215612 6.434451 8.081274 11.917090 41 42 43 44 45 41 H 0.000000 42 H 6.242019 0.000000 43 H 10.483426 7.606901 0.000000 44 H 5.818814 4.166165 9.291842 0.000000 45 H 11.664050 9.217119 2.261057 10.089279 0.000000 46 H 8.481974 7.961197 4.792167 7.392803 4.297024 47 H 13.211955 11.101120 4.708319 11.248268 2.453835 48 H 10.525179 10.105628 6.344591 8.925375 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800599676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 2990. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3108 1659. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000523 -0.000002413 -0.000001629 2 9 0.000000317 -0.000001744 -0.000000356 3 9 -0.000000228 0.000001076 0.000000221 4 8 -0.000000160 0.000001083 0.000000454 5 7 -0.000000013 -0.000000753 0.000002386 6 7 0.000000179 -0.000000160 -0.000001160 7 7 -0.000000131 0.000000281 0.000002894 8 7 0.000000049 -0.000000847 0.000004170 9 7 -0.000000368 0.000001768 -0.000000440 10 6 -0.000000038 0.000000057 0.000000151 11 6 0.000000013 -0.000000240 -0.000001289 12 6 0.000000156 -0.000001003 0.000001049 13 6 -0.000000100 0.000000321 0.000000079 14 6 -0.000000088 0.000000778 -0.000002170 15 6 0.000000231 -0.000000827 -0.000001201 16 6 0.000000130 -0.000000580 0.000000007 17 6 -0.000000287 0.000001515 0.000000436 18 6 0.000000132 -0.000000976 -0.000001147 19 6 0.000000061 -0.000000361 -0.000000048 20 6 -0.000000350 0.000001789 0.000000456 21 6 0.000000173 -0.000001327 0.000003005 22 6 0.000000442 -0.000002122 -0.000001569 23 6 -0.000000123 0.000000869 0.000000175 24 6 0.000000140 -0.000000373 -0.000001016 25 6 -0.000000234 0.000000273 0.000004057 26 6 0.000000277 -0.000000995 -0.000001344 27 6 -0.000000151 0.000000879 -0.000000805 28 6 0.000000007 -0.000000509 -0.000001075 29 6 -0.000000228 0.000001407 -0.000000556 30 6 -0.000000098 0.000000774 -0.000000795 31 6 -0.000000134 0.000001347 -0.000000657 32 1 0.000000256 -0.000001018 -0.000001492 33 1 0.000000203 -0.000001112 0.000001106 34 1 0.000000289 -0.000001889 0.000000788 35 1 -0.000000213 0.000001564 -0.000001848 36 1 -0.000000147 0.000001197 -0.000002097 37 1 0.000000003 0.000000527 -0.000003077 38 1 -0.000000277 0.000001233 0.000001383 39 1 -0.000000416 0.000002237 0.000000611 40 1 0.000000207 -0.000001095 -0.000000238 41 1 -0.000000517 0.000002713 0.000000656 42 1 0.000000317 -0.000002222 0.000002779 43 1 0.000000535 -0.000002882 -0.000001755 44 1 -0.000000330 0.000000940 0.000004725 45 1 0.000000420 -0.000001958 -0.000001655 46 1 -0.000000237 0.000001378 -0.000000555 47 1 0.000000235 -0.000000988 -0.000001335 48 1 -0.000000429 0.000002386 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004725 RMS 0.000001281 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 0.000000033 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 80 DE= 6.37D-12 DEPred=-1.15D-11 R=-5.55D-01 Trust test=-5.55D-01 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00206 0.00283 0.00347 0.00517 Eigenvalues --- 0.00581 0.00976 0.01309 0.01470 0.01500 Eigenvalues --- 0.01799 0.01933 0.01964 0.02056 0.02064 Eigenvalues --- 0.02125 0.02134 0.02162 0.02163 0.02177 Eigenvalues --- 0.02180 0.02193 0.02202 0.02221 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02471 Eigenvalues --- 0.02506 0.02672 0.02793 0.02912 0.03900 Eigenvalues --- 0.04842 0.04962 0.05449 0.05600 0.05685 Eigenvalues --- 0.05754 0.05837 0.06268 0.06625 0.06960 Eigenvalues --- 0.07396 0.08196 0.08484 0.09322 0.12389 Eigenvalues --- 0.14639 0.14692 0.15723 0.15967 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16013 Eigenvalues --- 0.16055 0.16078 0.16155 0.16846 0.17386 Eigenvalues --- 0.17780 0.18871 0.19906 0.21958 0.22240 Eigenvalues --- 0.22722 0.22896 0.23371 0.23899 0.24096 Eigenvalues --- 0.24325 0.24660 0.24819 0.24894 0.25021 Eigenvalues --- 0.25071 0.25794 0.25871 0.26282 0.26804 Eigenvalues --- 0.27849 0.28374 0.29344 0.29641 0.30926 Eigenvalues --- 0.32615 0.32786 0.34153 0.34438 0.34487 Eigenvalues --- 0.34512 0.34559 0.34831 0.34985 0.35321 Eigenvalues --- 0.35397 0.35421 0.35477 0.35514 0.35553 Eigenvalues --- 0.35568 0.35643 0.35757 0.36035 0.36044 Eigenvalues --- 0.36497 0.41314 0.41899 0.42404 0.42489 Eigenvalues --- 0.42919 0.44372 0.45057 0.45625 0.46351 Eigenvalues --- 0.46687 0.46789 0.47354 0.47504 0.47620 Eigenvalues --- 0.47803 0.48835 0.49424 0.50254 0.52236 Eigenvalues --- 0.53269 0.54162 0.55978 0.57020 0.61229 Eigenvalues --- 0.63575 0.66691 1.26481 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 80 79 78 77 76 75 74 73 72 71 RFO step: Lambda=-2.24198436D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38406 0.61594 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 0.00000 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1.92778 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00281 0.00000 -0.00000 0.00000 0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 -0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 0.00000 2.10997 A73 2.07292 0.00000 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0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 -0.00000 0.00000 -0.00000 1.93530 D64 -1.23683 -0.00000 -0.00000 0.00000 -0.00000 -1.23684 D65 -2.16756 -0.00000 -0.00000 0.00000 -0.00000 -2.16756 D66 0.94350 -0.00000 -0.00000 0.00000 -0.00000 0.94349 D67 -0.10284 -0.00000 -0.00000 0.00000 -0.00000 -0.10284 D68 3.00821 0.00000 -0.00000 0.00000 -0.00000 3.00821 D69 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D75 0.00424 0.00000 -0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 -0.00000 -0.00000 0.00000 -0.00000 -3.12878 D77 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D78 0.00310 -0.00000 -0.00000 0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 -0.00000 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0.00000 0.00000 3.14088 D98 -0.00243 0.00000 -0.00000 0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13678 0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 -0.00001 -0.00000 -0.00001 0.01185 D103 0.00421 0.00000 -0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00001 0.00000 -0.00001 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D111 3.13249 -0.00000 0.00000 -0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000188 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.872462D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572126 2 9 0 -3.568669 -1.110793 1.745515 3 9 0 -7.012475 -1.111384 -1.421988 4 8 0 -0.870878 0.268629 -1.268135 5 7 0 -2.116381 2.042199 0.709458 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807981 2.736014 -0.408244 8 7 0 -3.470232 3.763710 0.716456 9 7 0 8.641679 0.969519 -1.663926 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262740 12 6 0 -1.426310 0.804079 1.011948 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526562 -0.929585 15 6 0 0.475066 -1.390088 0.874462 16 6 0 -3.968622 -0.892781 0.471568 17 6 0 -3.517896 -0.263992 -1.770260 18 6 0 2.648261 -0.974210 1.063730 19 6 0 -5.305125 -1.117977 0.185328 20 6 0 -4.850769 -0.476835 -2.109093 21 6 0 -3.108927 2.666770 1.363142 22 6 0 2.400800 -1.320532 2.369780 23 6 0 -5.723942 -0.900683 -1.119203 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650082 3.756350 -0.359978 26 6 0 5.123703 -0.597706 1.256085 27 6 0 4.007701 -0.131761 -0.833826 28 6 0 6.332106 -0.203665 0.705804 29 6 0 5.211381 0.263987 -1.395396 30 6 0 6.383515 0.231322 -0.627073 31 6 0 7.628233 0.638165 -1.199051 32 1 0 -1.532964 -2.012615 1.028647 33 1 0 -0.366516 1.026408 1.160737 34 1 0 -1.844485 0.412604 1.939194 35 1 0 -0.148429 -2.116430 -1.697670 36 1 0 -1.795877 -2.689937 -1.362429 37 1 0 -0.407193 -3.492161 -0.607326 38 1 0 -1.058945 1.225548 -1.330608 39 1 0 -2.811904 0.059105 -2.526914 40 1 0 -5.991245 -1.450700 0.954946 41 1 0 -5.211340 -0.319945 -3.119402 42 1 0 -3.524138 2.297208 2.290471 43 1 0 3.083842 -1.358022 3.206305 44 1 0 -2.663335 4.517489 -1.128052 45 1 0 5.106110 -0.938999 2.285873 46 1 0 3.095987 -0.108491 -1.420079 47 1 0 7.239290 -0.232857 1.299866 48 1 0 5.250640 0.599907 -2.426225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082418 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799543 7 N 5.939302 4.747275 6.551099 2.775889 1.351201 8 N 7.163230 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846967 15.793708 9.546551 11.068851 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255694 9.976344 4.400748 5.650315 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965235 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144291 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135700 5.195172 6.600193 25 C 7.080882 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721246 12.438760 6.561800 7.725718 27 C 4.975189 8.063057 11.079255 4.914212 6.679238 28 C 6.080284 9.996461 13.543608 7.483481 8.741903 29 C 6.293189 9.425742 12.301016 6.083592 7.828700 30 C 6.768107 10.318741 13.486560 7.282759 8.792828 31 C 8.193124 11.708968 14.746558 8.507422 10.028521 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283205 3.894019 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942712 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818530 4.604530 7.068346 3.846455 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460646 42 H 5.871159 3.451583 6.129384 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189218 6.696124 44 H 8.014983 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693290 12.674307 7.057884 7.971011 46 H 4.904183 7.446021 10.158091 3.987647 6.027369 47 H 6.780323 10.852711 14.535925 8.521792 9.646401 48 H 7.116509 9.905055 12.422600 6.238902 8.135460 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611735 10.672049 12.655912 0.000000 10 C 3.229709 2.975671 4.499326 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418833 1.547212 13 C 4.671928 3.426351 4.411307 11.825720 1.535088 14 C 3.025940 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924712 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222894 3.868109 20 C 6.836348 4.740659 5.279379 13.577049 3.844191 21 C 6.045943 2.198878 1.323639 12.252369 3.604398 22 C 2.314734 6.472003 7.940530 7.775840 4.816676 23 C 7.397071 5.391268 5.495946 14.497084 4.333354 24 C 2.453501 6.693213 8.587761 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703443 4.126699 26 C 3.743443 7.869684 9.652402 4.833095 6.836882 27 C 2.829328 6.498263 8.573072 4.834835 5.608783 28 C 4.877908 8.726044 10.574782 3.510855 7.935330 29 C 4.214541 7.507118 9.595748 3.512382 6.900788 30 C 5.071859 8.568663 10.553633 2.592162 7.968599 31 C 6.466816 9.698891 11.688205 1.163175 9.285936 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440843 2.159829 34 H 4.055904 3.303034 3.920211 11.101904 2.194045 35 H 2.795995 5.288000 7.172059 9.316127 2.830288 36 H 4.063476 5.509225 6.983895 11.064587 2.767392 37 H 3.259819 6.386861 7.986380 10.144214 3.502097 38 H 3.782867 1.921801 4.055495 9.709725 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073430 5.796763 15.061156 4.731064 41 H 7.578959 5.317152 5.866984 13.988826 4.713754 42 H 6.398840 3.228127 2.151990 12.861070 4.013758 43 H 3.358569 7.331850 8.682590 7.747654 5.836285 44 H 7.091822 2.103190 2.149762 11.860801 4.960892 45 H 4.107132 8.280618 9.906169 5.634146 7.129240 46 H 2.447841 5.758813 7.916688 5.654756 4.827001 47 H 5.844701 9.673932 11.445819 3.492344 8.914523 48 H 4.843760 7.645870 9.794881 3.495262 7.227377 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702781 8.342752 6.607153 4.731102 27 C 5.219850 5.814737 7.061226 5.377013 4.120818 28 C 7.362437 7.829579 9.446208 7.682281 5.978374 29 C 6.582191 7.081380 8.331000 6.648940 5.506441 30 C 7.544770 8.000488 9.446835 7.705911 6.308196 31 C 8.919257 9.322060 10.745924 9.012100 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358560 6.879951 8.610873 6.914336 4.862317 46 H 4.565771 5.215238 6.215233 4.616293 3.711689 47 H 8.302440 8.732168 10.430353 8.657486 6.875672 48 H 7.044969 7.512948 8.580088 6.978036 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997269 22 C 6.660009 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269670 9.172501 25 C 4.903513 4.348005 7.244142 5.577247 5.081564 26 C 9.130877 9.162279 2.511288 10.496554 10.527541 27 C 8.118186 7.584788 2.481637 9.420193 8.956444 28 C 10.326411 10.156627 3.780551 11.684691 11.534946 29 C 9.439074 8.753260 3.761651 10.724057 10.114595 30 C 10.470786 9.979487 4.273669 11.794274 11.353722 31 C 11.816168 11.197159 5.702636 13.125254 12.561724 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389422 5.367628 43 H 7.578423 8.339427 2.219836 8.919568 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254437 9.554126 2.745158 10.622530 10.893519 46 H 7.355416 6.624972 2.668190 8.612495 7.985070 47 H 11.257836 11.186764 4.656491 12.624895 12.563839 48 H 9.778554 8.835374 4.629256 11.008883 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805593 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631430 7.930230 0.000000 26 C 8.856888 3.029355 11.108789 1.403345 9.055451 27 C 7.956435 3.776030 9.766144 1.402929 7.724508 28 C 9.889621 4.412638 12.213304 2.425529 9.874073 29 C 9.089028 4.958489 11.000637 2.426025 8.664369 30 C 9.999941 5.220287 12.170216 2.803607 9.700672 31 C 11.223489 6.625640 13.440797 4.232594 10.773620 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641715 3.870379 34 H 2.648002 4.605607 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143056 39 H 4.692620 7.283769 3.373841 7.427694 4.288522 40 H 5.042612 8.511470 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846249 5.548932 42 H 1.081164 6.942566 5.166384 8.195488 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222860 8.493045 1.081409 45 H 9.018860 2.733370 11.352799 2.164892 9.444858 46 H 7.345023 4.039228 8.860544 2.146571 7.005578 47 H 10.746974 5.073336 13.203911 3.408825 10.792059 48 H 9.408166 5.900113 11.153543 3.409494 8.755222 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076872 7.519646 8.393289 33 H 5.726198 4.945039 6.825803 6.182882 7.027897 34 H 7.074109 6.498774 8.292026 7.805563 8.620822 35 H 6.231097 4.685996 7.171659 5.872420 7.023134 36 H 7.688604 6.364370 8.747757 7.604500 8.716476 37 H 6.514675 5.552917 7.612928 6.804269 7.744575 38 H 6.945529 5.268775 7.798543 6.343956 7.541463 39 H 8.815687 7.029225 9.702188 8.105271 9.391208 40 H 11.151698 10.242960 12.388792 11.574242 12.588355 41 H 11.226537 9.499999 12.161286 10.580467 11.872500 42 H 9.177997 8.508215 10.291311 9.696849 10.532879 43 H 2.922751 4.322025 4.258670 5.322874 5.301758 44 H 9.617032 8.136635 10.323289 8.954044 10.023358 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344779 3.257869 0.000000 34 H 9.981576 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253879 4.743353 0.000000 36 H 9.995840 2.499026 4.713880 4.530876 1.776339 37 H 9.054160 2.476453 4.852336 4.878295 1.774386 38 H 8.708008 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309261 4.529279 4.583338 3.537611 40 H 13.946084 4.494158 6.149471 4.651480 6.451206 41 H 13.017694 5.796714 6.603376 6.120599 5.557134 42 H 11.802736 4.912387 3.586336 2.548796 6.839655 43 H 6.636522 5.146414 4.666351 5.387866 5.922140 44 H 10.998663 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841825 5.922701 7.089273 6.698145 46 H 4.598653 5.572175 4.465146 5.997043 3.825587 47 H 2.674798 8.955084 7.710602 9.129093 8.192159 48 H 2.675887 8.048521 6.678371 8.332633 6.087629 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593359 6.664916 8.344931 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000832 6.729469 7.468072 9.319554 11.188588 46 H 5.531503 4.937820 4.364760 6.013015 9.487890 47 H 9.734439 8.528138 8.826497 10.758996 13.290943 48 H 7.849085 7.215573 6.434490 8.081289 11.917101 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664047 9.217062 2.261049 10.089223 0.000000 46 H 8.481986 7.961258 4.792172 7.392886 4.297025 47 H 13.211953 11.101077 4.708317 11.248225 2.453834 48 H 10.525191 10.105681 6.344596 8.925453 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798479943 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 3172. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 1625 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 3458 3152. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000496 -0.000002374 -0.000001627 2 9 0.000000334 -0.000001748 -0.000000329 3 9 -0.000000181 0.000001088 0.000000234 4 8 -0.000000214 0.000001126 0.000000463 5 7 0.000000132 -0.000000792 0.000002287 6 7 0.000000154 -0.000000179 -0.000001134 7 7 -0.000000175 0.000000315 0.000002941 8 7 0.000000025 -0.000000749 0.000004078 9 7 -0.000000271 0.000001802 -0.000000485 10 6 0.000000001 0.000000073 0.000000149 11 6 0.000000078 -0.000000281 -0.000001230 12 6 0.000000139 -0.000000989 0.000001071 13 6 -0.000000047 0.000000327 0.000000179 14 6 -0.000000082 0.000000810 -0.000002118 15 6 0.000000143 -0.000000836 -0.000001261 16 6 0.000000064 -0.000000589 -0.000000084 17 6 -0.000000312 0.000001515 0.000000395 18 6 0.000000221 -0.000000924 -0.000001223 19 6 0.000000069 -0.000000347 -0.000000077 20 6 -0.000000353 0.000001780 0.000000467 21 6 0.000000129 -0.000001357 0.000003076 22 6 0.000000447 -0.000002134 -0.000001592 23 6 -0.000000160 0.000000843 0.000000207 24 6 0.000000065 -0.000000361 -0.000001129 25 6 -0.000000206 0.000000235 0.000004051 26 6 0.000000222 -0.000001034 -0.000001345 27 6 -0.000000120 0.000000881 -0.000000686 28 6 0.000000148 -0.000000481 -0.000001185 29 6 -0.000000255 0.000001437 -0.000000534 30 6 -0.000000105 0.000000757 -0.000000772 31 6 -0.000000285 0.000001301 -0.000000576 32 1 0.000000231 -0.000001019 -0.000001525 33 1 0.000000163 -0.000001108 0.000001094 34 1 0.000000310 -0.000001876 0.000000781 35 1 -0.000000210 0.000001557 -0.000001863 36 1 -0.000000153 0.000001188 -0.000002111 37 1 0.000000008 0.000000528 -0.000003082 38 1 -0.000000264 0.000001183 0.000001399 39 1 -0.000000417 0.000002238 0.000000605 40 1 0.000000209 -0.000001085 -0.000000259 41 1 -0.000000508 0.000002712 0.000000663 42 1 0.000000303 -0.000002263 0.000002832 43 1 0.000000565 -0.000002895 -0.000001707 44 1 -0.000000324 0.000000929 0.000004726 45 1 0.000000416 -0.000001986 -0.000001638 46 1 -0.000000226 0.000001396 -0.000000535 47 1 0.000000219 -0.000001006 -0.000001352 48 1 -0.000000422 0.000002394 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004726 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000060 RMS 0.000000014 Search for a local minimum. Step number 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= 1.36D-11 DEPred=-1.87D-11 R=-7.29D-01 Trust test=-7.29D-01 RLast= 9.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 ITU= 0 Eigenvalues --- 0.00077 0.00239 0.00279 0.00350 0.00511 Eigenvalues --- 0.00569 0.00973 0.01308 0.01477 0.01495 Eigenvalues --- 0.01799 0.01917 0.01964 0.02054 0.02064 Eigenvalues --- 0.02125 0.02134 0.02158 0.02163 0.02177 Eigenvalues --- 0.02179 0.02192 0.02202 0.02219 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02467 Eigenvalues --- 0.02506 0.02675 0.02777 0.02915 0.03881 Eigenvalues --- 0.04806 0.04952 0.05450 0.05598 0.05685 Eigenvalues --- 0.05735 0.05839 0.06254 0.06625 0.06958 Eigenvalues --- 0.07398 0.08139 0.08477 0.09321 0.12296 Eigenvalues --- 0.14288 0.14680 0.15709 0.15967 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16012 Eigenvalues --- 0.16055 0.16076 0.16149 0.16833 0.17383 Eigenvalues --- 0.17765 0.18867 0.19944 0.21958 0.22193 Eigenvalues --- 0.22688 0.22781 0.23366 0.23791 0.24101 Eigenvalues --- 0.24283 0.24660 0.24824 0.24900 0.25017 Eigenvalues --- 0.25069 0.25790 0.25871 0.26226 0.26789 Eigenvalues --- 0.27828 0.28376 0.29356 0.29633 0.30888 Eigenvalues --- 0.32542 0.32814 0.34156 0.34438 0.34489 Eigenvalues --- 0.34506 0.34548 0.34826 0.34945 0.35281 Eigenvalues --- 0.35395 0.35422 0.35477 0.35518 0.35545 Eigenvalues --- 0.35568 0.35638 0.35736 0.36037 0.36046 Eigenvalues --- 0.36522 0.41292 0.41878 0.42312 0.42408 Eigenvalues --- 0.42921 0.44192 0.45060 0.45637 0.46351 Eigenvalues --- 0.46689 0.46761 0.47346 0.47487 0.47611 Eigenvalues --- 0.47754 0.48817 0.49424 0.50228 0.52196 Eigenvalues --- 0.53234 0.54110 0.55933 0.56995 0.61235 Eigenvalues --- 0.63576 0.66858 1.26339 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 81 80 79 78 77 76 75 74 73 72 RFO step: Lambda=-2.94482859D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74888 0.25112 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000793 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 -0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98154 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0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 -0.00000 0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 -0.00000 0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 0.00000 2.07222 A66 2.00281 0.00000 -0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A70 2.10104 0.00000 -0.00000 0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 0.00000 2.07227 A72 2.10997 0.00000 -0.00000 0.00000 -0.00000 2.10997 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000053 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.806639D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568668 -1.110790 1.745517 3 9 0 -7.012476 -1.111384 -1.421984 4 8 0 -0.870878 0.268626 -1.268136 5 7 0 -2.116379 2.042200 0.709453 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807979 2.736012 -0.408249 8 7 0 -3.470228 3.763712 0.716450 9 7 0 8.641677 0.969526 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888938 -1.569575 0.262741 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929583 15 6 0 0.475066 -1.390089 0.874463 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263995 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850770 -0.476838 -2.109092 21 6 0 -3.108925 2.666773 1.363138 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900684 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756350 -0.359985 26 6 0 5.123705 -0.597719 1.256081 27 6 0 4.007698 -0.131747 -0.833821 28 6 0 6.332108 -0.203676 0.705801 29 6 0 5.211377 0.264004 -1.395390 30 6 0 6.383514 0.231326 -0.627071 31 6 0 7.628231 0.638171 -1.199049 32 1 0 -1.532964 -2.012615 1.028649 33 1 0 -0.366514 1.026408 1.160734 34 1 0 -1.844484 0.412606 1.939193 35 1 0 -0.148430 -2.116434 -1.697668 36 1 0 -1.795878 -2.689940 -1.362426 37 1 0 -0.407195 -3.492163 -0.607322 38 1 0 -1.058945 1.225545 -1.330611 39 1 0 -2.811905 0.059100 -2.526914 40 1 0 -5.991245 -1.450697 0.954949 41 1 0 -5.211341 -0.319950 -3.119400 42 1 0 -3.524135 2.297212 2.290467 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663332 4.517487 -1.128060 45 1 0 5.106114 -0.939025 2.285865 46 1 0 3.095982 -0.108466 -1.420071 47 1 0 7.239293 -0.232880 1.299860 48 1 0 5.250634 0.599935 -2.426216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799541 7 N 5.939304 4.747275 6.551100 2.775889 1.351201 8 N 7.163232 4.982915 6.394293 4.786526 2.190105 9 N 9.353917 12.846965 15.793708 9.546550 11.068844 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195172 6.600191 25 C 7.080884 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561803 7.725723 27 C 4.975188 8.063054 11.079254 4.914208 6.679226 28 C 6.080283 9.996461 13.543608 7.483482 8.741905 29 C 6.293189 9.425738 12.301015 6.083588 7.828688 30 C 6.768107 10.318739 13.486560 7.282758 8.792823 31 C 8.193123 11.708966 14.746558 8.507421 10.028515 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528822 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871161 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696125 44 H 8.014985 6.383931 7.119385 4.613603 3.130920 45 H 4.437184 8.693292 12.674308 7.057888 7.971021 46 H 4.904183 7.446016 10.158089 3.987639 6.027350 47 H 6.780323 10.852713 14.535926 8.521795 9.646407 48 H 7.116508 9.905050 12.422599 6.238896 8.135443 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672043 12.655904 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418828 1.547212 13 C 4.671928 3.426352 4.411307 11.825718 1.535088 14 C 3.025941 5.382493 7.026887 10.100162 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.314000 4.689486 12.924711 2.578071 17 C 5.500980 3.711999 4.733753 12.222442 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852289 5.237899 5.242119 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252362 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397071 5.391269 5.495946 14.497083 4.333354 24 C 2.453501 6.693211 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703435 4.126699 26 C 3.743443 7.869689 9.652408 4.833095 6.836884 27 C 2.829328 6.498250 8.573058 4.834835 5.608779 28 C 4.877908 8.726047 10.574785 3.510855 7.935331 29 C 4.214541 7.507105 9.595733 3.512382 6.900785 30 C 5.071859 8.568658 10.553627 2.592162 7.968597 31 C 6.466816 9.698885 11.688197 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440838 2.159829 34 H 4.055902 3.303034 3.920211 11.101899 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983895 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144217 3.502097 38 H 3.782866 1.921800 4.055495 9.709722 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073430 5.796763 15.061154 4.731064 41 H 7.578959 5.317153 5.866985 13.988826 4.713754 42 H 6.398838 3.228127 2.151990 12.861063 4.013758 43 H 3.358569 7.331851 8.682591 7.747654 5.836286 44 H 7.091821 2.103190 2.149761 11.860793 4.960892 45 H 4.107131 8.280630 9.906182 5.634146 7.129243 46 H 2.447842 5.758791 7.916666 5.654756 4.826994 47 H 5.844700 9.673939 11.445827 3.492344 8.914526 48 H 4.843761 7.645851 9.794859 3.495262 7.227371 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702785 8.342753 6.607151 4.731102 27 C 5.219851 5.814728 7.061223 5.377019 4.120819 28 C 7.362437 7.829580 9.446208 7.682279 5.978374 29 C 6.582192 7.081371 8.330997 6.648945 5.506441 30 C 7.544770 8.000484 9.446834 7.705912 6.308196 31 C 8.919257 9.322056 10.745923 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358558 6.879959 8.610875 6.914330 4.862316 46 H 4.565772 5.215223 6.215228 4.616303 3.711690 47 H 8.302440 8.732173 10.430355 8.657482 6.875672 48 H 7.044970 7.512935 8.580084 6.978044 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818474 4.531539 4.997269 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081565 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118183 7.584786 2.481637 9.420191 8.956442 28 C 10.326411 10.156628 3.780551 11.684692 11.534947 29 C 9.439071 8.753258 3.761651 10.724055 10.114594 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816167 11.197158 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893080 4.125304 4.782724 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367629 43 H 7.578422 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539909 45 H 9.254439 9.554128 2.745158 10.622531 10.893521 46 H 7.355412 6.624969 2.668191 8.612492 7.985068 47 H 11.257837 11.186766 4.656491 12.624896 12.563841 48 H 9.778550 8.835371 4.629256 11.008880 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631430 7.930227 0.000000 26 C 8.856893 3.029356 11.108790 1.403345 9.055457 27 C 7.956423 3.776029 9.766142 1.402929 7.724494 28 C 9.889624 4.412638 12.213304 2.425529 9.874076 29 C 9.089015 4.958488 11.000636 2.426025 8.664354 30 C 9.999936 5.220286 12.170215 2.803607 9.700666 31 C 11.223482 6.625640 13.440796 4.232593 10.773613 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648002 4.605607 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357814 7.591617 38 H 3.679109 5.669678 5.131057 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042613 8.511470 2.162420 9.983784 6.325012 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166384 8.195485 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222860 8.493042 1.081409 45 H 9.018873 2.733370 11.352800 2.164892 9.444871 46 H 7.345003 4.039227 8.860542 2.146571 7.005555 47 H 10.746981 5.073336 13.203912 3.408825 10.792067 48 H 9.408147 5.900113 11.153541 3.409494 8.755200 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726202 4.945028 6.825805 6.182871 7.027893 34 H 7.074112 6.498766 8.292027 7.805555 8.620819 35 H 6.231094 4.686002 7.171657 5.872425 7.023136 36 H 7.688602 6.364375 8.747755 7.604504 8.716478 37 H 6.514670 5.552925 7.612926 6.804277 7.744577 38 H 6.945533 5.268767 7.798545 6.343949 7.541461 39 H 8.815689 7.029223 9.702189 8.105269 9.391208 40 H 11.151698 10.242958 12.388792 11.574240 12.588353 41 H 11.226539 9.499999 12.161287 10.580466 11.872501 42 H 9.178002 8.508204 10.291313 9.696837 10.532873 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617037 8.136621 10.323293 8.954029 10.023352 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344774 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530876 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802729 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387866 5.922139 44 H 10.998655 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841823 5.922711 7.089281 6.698138 46 H 4.598653 5.572177 4.465128 5.997030 3.825598 47 H 2.674798 8.955083 7.710608 9.129097 8.192155 48 H 2.675887 8.048523 6.678356 8.332622 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000827 6.729459 7.468079 9.319556 11.188589 46 H 5.531512 4.937835 4.364745 6.013012 9.487887 47 H 9.734435 8.528133 8.826502 10.758998 13.290944 48 H 7.849093 7.215585 6.434479 8.081286 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664048 9.217074 2.261051 10.089237 0.000000 46 H 8.481984 7.961239 4.792171 7.392862 4.297025 47 H 13.211954 11.101084 4.708318 11.248234 2.453834 48 H 10.525190 10.105663 6.344595 8.925429 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799214734 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1110. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2523 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 611. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 3661 2993. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.75D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000420 -0.000002388 -0.000001649 2 9 0.000000339 -0.000001755 -0.000000314 3 9 -0.000000165 0.000001090 0.000000233 4 8 -0.000000233 0.000001135 0.000000478 5 7 0.000000248 -0.000000771 0.000002123 6 7 0.000000067 -0.000000209 -0.000001030 7 7 -0.000000258 0.000000328 0.000003030 8 7 -0.000000015 -0.000000637 0.000004019 9 7 -0.000000291 0.000001791 -0.000000478 10 6 0.000000044 0.000000075 0.000000162 11 6 0.000000144 -0.000000288 -0.000001164 12 6 0.000000142 -0.000000977 0.000001080 13 6 -0.000000022 0.000000323 0.000000202 14 6 -0.000000073 0.000000820 -0.000002111 15 6 0.000000146 -0.000000813 -0.000001332 16 6 0.000000024 -0.000000587 -0.000000103 17 6 -0.000000330 0.000001521 0.000000363 18 6 0.000000317 -0.000000883 -0.000001336 19 6 0.000000061 -0.000000345 -0.000000111 20 6 -0.000000375 0.000001775 0.000000477 21 6 0.000000118 -0.000001417 0.000003137 22 6 0.000000457 -0.000002124 -0.000001613 23 6 -0.000000149 0.000000839 0.000000232 24 6 0.000000006 -0.000000350 -0.000001195 25 6 -0.000000131 0.000000141 0.000004049 26 6 0.000000119 -0.000001028 -0.000001352 27 6 -0.000000113 0.000000839 -0.000000608 28 6 0.000000167 -0.000000497 -0.000001055 29 6 -0.000000426 0.000001398 -0.000000581 30 6 -0.000000185 0.000000740 -0.000000773 31 6 -0.000000061 0.000001375 -0.000000670 32 1 0.000000239 -0.000001019 -0.000001538 33 1 0.000000133 -0.000001112 0.000001093 34 1 0.000000309 -0.000001873 0.000000782 35 1 -0.000000218 0.000001548 -0.000001863 36 1 -0.000000155 0.000001185 -0.000002116 37 1 0.000000004 0.000000533 -0.000003092 38 1 -0.000000261 0.000001174 0.000001393 39 1 -0.000000411 0.000002242 0.000000608 40 1 0.000000219 -0.000001085 -0.000000260 41 1 -0.000000502 0.000002714 0.000000666 42 1 0.000000276 -0.000002277 0.000002882 43 1 0.000000604 -0.000002900 -0.000001656 44 1 -0.000000333 0.000000941 0.000004730 45 1 0.000000428 -0.000001969 -0.000001611 46 1 -0.000000185 0.000001380 -0.000000533 47 1 0.000000256 -0.000000983 -0.000001333 48 1 -0.000000395 0.000002380 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004730 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000035 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= 2.23D-11 DEPred=-1.81D-12 R=-1.23D+01 Trust test=-1.23D+01 RLast= 2.51D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 ITU= -1 0 Eigenvalues --- 0.00067 0.00202 0.00281 0.00346 0.00525 Eigenvalues --- 0.00582 0.00975 0.01308 0.01472 0.01499 Eigenvalues --- 0.01799 0.01933 0.01965 0.02056 0.02064 Eigenvalues --- 0.02125 0.02134 0.02162 0.02164 0.02177 Eigenvalues --- 0.02180 0.02193 0.02202 0.02221 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02470 Eigenvalues --- 0.02506 0.02674 0.02797 0.02912 0.03893 Eigenvalues --- 0.04839 0.04958 0.05451 0.05601 0.05687 Eigenvalues --- 0.05756 0.05838 0.06273 0.06625 0.06962 Eigenvalues --- 0.07412 0.08193 0.08486 0.09325 0.12405 Eigenvalues --- 0.14637 0.14701 0.15734 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16014 Eigenvalues --- 0.16056 0.16079 0.16155 0.16846 0.17387 Eigenvalues --- 0.17785 0.18868 0.19910 0.21957 0.22262 Eigenvalues --- 0.22719 0.22898 0.23381 0.23893 0.24096 Eigenvalues --- 0.24325 0.24660 0.24814 0.24897 0.25018 Eigenvalues --- 0.25070 0.25798 0.25874 0.26303 0.26810 Eigenvalues --- 0.27861 0.28439 0.29372 0.29643 0.30983 Eigenvalues --- 0.32570 0.32809 0.34327 0.34440 0.34494 Eigenvalues --- 0.34508 0.34576 0.34829 0.34984 0.35338 Eigenvalues --- 0.35394 0.35423 0.35485 0.35520 0.35551 Eigenvalues --- 0.35568 0.35631 0.35706 0.36043 0.36062 Eigenvalues --- 0.36608 0.41299 0.41821 0.42407 0.42481 Eigenvalues --- 0.42930 0.44443 0.45096 0.45662 0.46356 Eigenvalues --- 0.46688 0.46805 0.47368 0.47494 0.47620 Eigenvalues --- 0.47827 0.48811 0.49432 0.50215 0.52276 Eigenvalues --- 0.53239 0.54171 0.55975 0.57043 0.61372 Eigenvalues --- 0.63598 0.66765 1.26473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 82 81 80 79 78 77 76 75 74 73 RFO step: Lambda=-1.72139832D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29677 0.70323 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000565 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 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-0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000037 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.539664D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720581 2.572126 2 9 0 -3.568669 -1.110793 1.745516 3 9 0 -7.012475 -1.111384 -1.421988 4 8 0 -0.870878 0.268628 -1.268134 5 7 0 -2.116381 2.042200 0.709457 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807980 2.736013 -0.408245 8 7 0 -3.470231 3.763711 0.716454 9 7 0 8.641678 0.969521 -1.663926 10 6 0 -1.557701 -0.217213 -0.142852 11 6 0 -0.888937 -1.569574 0.262741 12 6 0 -1.426310 0.804079 1.011948 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526562 -0.929584 15 6 0 0.475066 -1.390088 0.874462 16 6 0 -3.968622 -0.892781 0.471568 17 6 0 -3.517896 -0.263992 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117977 0.185328 20 6 0 -4.850769 -0.476836 -2.109093 21 6 0 -3.108927 2.666771 1.363140 22 6 0 2.400800 -1.320532 2.369780 23 6 0 -5.723942 -0.900683 -1.119203 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650080 3.756350 -0.359980 26 6 0 5.123704 -0.597710 1.256084 27 6 0 4.007700 -0.131757 -0.833825 28 6 0 6.332107 -0.203668 0.705803 29 6 0 5.211379 0.263992 -1.395394 30 6 0 6.383514 0.231323 -0.627073 31 6 0 7.628232 0.638167 -1.199051 32 1 0 -1.532964 -2.012615 1.028648 33 1 0 -0.366516 1.026408 1.160737 34 1 0 -1.844486 0.412605 1.939194 35 1 0 -0.148430 -2.116431 -1.697669 36 1 0 -1.795878 -2.689938 -1.362427 37 1 0 -0.407194 -3.492161 -0.607324 38 1 0 -1.058945 1.225547 -1.330608 39 1 0 -2.811904 0.059104 -2.526913 40 1 0 -5.991245 -1.450700 0.954946 41 1 0 -5.211340 -0.319946 -3.119401 42 1 0 -3.524139 2.297209 2.290469 43 1 0 3.083842 -1.358021 3.206306 44 1 0 -2.663333 4.517489 -1.128054 45 1 0 5.106111 -0.939006 2.285870 46 1 0 3.095985 -0.108483 -1.420077 47 1 0 7.239291 -0.232864 1.299864 48 1 0 5.250638 0.599916 -2.426223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082419 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799542 7 N 5.939303 4.747276 6.551100 2.775889 1.351201 8 N 7.163231 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846967 15.793708 9.546550 11.068849 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228885 1.352935 3.591432 3.737842 3.478722 17 C 6.258852 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976344 4.400748 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965236 3.824600 6.104841 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144291 5.871079 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135700 5.195172 6.600193 25 C 7.080882 5.382007 6.622174 4.019267 2.089699 26 C 4.705557 8.721247 12.438761 6.561801 7.725720 27 C 4.975189 8.063056 11.079254 4.914210 6.679235 28 C 6.080284 9.996461 13.543608 7.483481 8.741904 29 C 6.293189 9.425741 12.301015 6.083590 7.828696 30 C 6.768107 10.318741 13.486560 7.282758 8.792827 31 C 8.193123 11.708968 14.746557 8.507421 10.028519 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283205 3.894019 7.443749 2.593844 2.073045 34 H 3.416209 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956295 6.942711 2.528822 5.192426 36 H 4.784362 3.910984 5.450529 3.101230 5.175766 37 H 3.818530 4.604530 7.068346 3.846454 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935519 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755336 5.460646 42 H 5.871160 3.451584 6.129382 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189218 6.696124 44 H 8.014983 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693291 12.674307 7.057885 7.971014 46 H 4.904183 7.446020 10.158089 3.987644 6.027363 47 H 6.780323 10.852712 14.535925 8.521793 9.646403 48 H 7.116509 9.905054 12.422599 6.238900 8.135455 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672046 12.655909 0.000000 10 C 3.229709 2.975672 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418832 1.547212 13 C 4.671928 3.426352 4.411307 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886957 6.492456 8.871568 2.557872 16 C 5.521372 4.314000 4.689486 12.924712 2.578071 17 C 5.500980 3.711999 4.733752 12.222442 2.548138 18 C 1.377212 5.982521 7.746254 6.865803 4.440608 19 C 6.852290 5.237900 5.242118 14.222893 3.868109 20 C 6.836348 4.740659 5.279378 13.577048 3.844191 21 C 6.045943 2.198878 1.323639 12.252368 3.604398 22 C 2.314734 6.472002 7.940531 7.775840 4.816676 23 C 7.397071 5.391269 5.495946 14.497083 4.333354 24 C 2.453501 6.693212 8.587761 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703439 4.126699 26 C 3.743443 7.869685 9.652404 4.833095 6.836883 27 C 2.829328 6.498258 8.573068 4.834835 5.608782 28 C 4.877908 8.726044 10.574783 3.510856 7.935330 29 C 4.214541 7.507114 9.595743 3.512382 6.900787 30 C 5.071859 8.568660 10.553631 2.592162 7.968598 31 C 6.466816 9.698888 11.688202 1.163175 9.285936 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440843 2.159829 34 H 4.055904 3.303034 3.920211 11.101903 2.194045 35 H 2.795996 5.287999 7.172058 9.316127 2.830287 36 H 4.063476 5.509225 6.983895 11.064588 2.767392 37 H 3.259819 6.386861 7.986380 10.144214 3.502097 38 H 3.782866 1.921800 4.055495 9.709723 1.934187 39 H 5.274205 3.558436 4.967588 11.522072 2.707974 40 H 7.583498 6.073431 5.796763 15.061155 4.731064 41 H 7.578959 5.317153 5.866983 13.988825 4.713754 42 H 6.398840 3.228127 2.151990 12.861069 4.013757 43 H 3.358569 7.331850 8.682591 7.747654 5.836285 44 H 7.091821 2.103190 2.149761 11.860797 4.960892 45 H 4.107131 8.280621 9.906173 5.634146 7.129241 46 H 2.447841 5.758805 7.916681 5.654756 4.826999 47 H 5.844701 9.673933 11.445822 3.492344 8.914524 48 H 4.843760 7.645864 9.794874 3.495262 7.227375 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435249 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564979 7.047593 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702783 8.342752 6.607152 4.731102 27 C 5.219850 5.814734 7.061225 5.377015 4.120818 28 C 7.362437 7.829580 9.446208 7.682280 5.978374 29 C 6.582191 7.081378 8.330999 6.648941 5.506441 30 C 7.544770 8.000488 9.446835 7.705911 6.308196 31 C 8.919257 9.322059 10.745924 9.012100 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124689 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628821 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620932 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358559 6.879954 8.610874 6.914334 4.862317 46 H 4.565771 5.215234 6.215231 4.616296 3.711689 47 H 8.302440 8.732170 10.430353 8.657485 6.875672 48 H 7.044969 7.512944 8.580086 6.978038 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309852 6.818476 4.531539 4.997268 22 C 6.660009 7.299806 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172500 25 C 4.903514 4.348005 7.244141 5.577248 5.081564 26 C 9.130878 9.162279 2.511288 10.496555 10.527541 27 C 8.118185 7.584787 2.481637 9.420192 8.956443 28 C 10.326411 10.156627 3.780551 11.684692 11.534946 29 C 9.439073 8.753258 3.761651 10.724056 10.114594 30 C 10.470786 9.979486 4.273669 11.794274 11.353722 31 C 11.816168 11.197158 5.702636 13.125254 12.561723 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125304 4.782726 4.170701 5.120300 35 H 4.560349 3.845790 4.092857 5.579793 4.996953 36 H 3.363649 3.002813 5.346058 4.145048 3.845477 37 H 4.539225 4.631410 4.297476 5.500435 5.576097 38 H 4.025094 2.908344 4.931041 5.081360 4.228721 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092643 4.389422 5.367627 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899517 7.948315 6.361015 5.539909 45 H 9.254438 9.554127 2.745158 10.622530 10.893520 46 H 7.355415 6.624970 2.668190 8.612494 7.985069 47 H 11.257837 11.186764 4.656491 12.624896 12.563839 48 H 9.778553 8.835372 4.629256 11.008882 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072185 8.852159 0.000000 24 C 7.805593 2.539338 9.806885 0.000000 25 C 2.089705 7.664054 5.631430 7.930228 0.000000 26 C 8.856891 3.029355 11.108789 1.403345 9.055452 27 C 7.956432 3.776029 9.766143 1.402929 7.724503 28 C 9.889623 4.412638 12.213304 2.425529 9.874073 29 C 9.089024 4.958488 11.000636 2.426025 8.664363 30 C 9.999940 5.220287 12.170215 2.803607 9.700670 31 C 11.223487 6.625640 13.440796 4.232594 10.773617 32 H 4.948960 4.213326 4.838797 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641715 3.870379 34 H 2.648002 4.605608 5.111624 6.043721 4.137127 35 H 6.404071 4.865816 5.735765 4.895352 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357812 7.591616 38 H 3.679108 5.669676 5.131057 5.619076 3.143055 39 H 4.692619 7.283769 3.373841 7.427693 4.288522 40 H 5.042613 8.511471 2.162420 9.983785 6.325012 41 H 5.782197 9.438059 2.144950 9.846248 5.548932 42 H 1.081164 6.942567 5.166382 8.195489 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222861 8.493043 1.081409 45 H 9.018865 2.733370 11.352799 2.164892 9.444861 46 H 7.345017 4.039227 8.860543 2.146571 7.005570 47 H 10.746977 5.073336 13.203911 3.408825 10.792061 48 H 9.408161 5.900113 11.153542 3.409494 8.755215 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726199 4.945037 6.825804 6.182879 7.027897 34 H 7.074111 6.498773 8.292027 7.805562 8.620822 35 H 6.231096 4.685997 7.171659 5.872421 7.023135 36 H 7.688603 6.364371 8.747756 7.604501 8.716477 37 H 6.514673 5.552919 7.612927 6.804271 7.744575 38 H 6.945530 5.268772 7.798543 6.343953 7.541462 39 H 8.815687 7.029223 9.702187 8.105269 9.391208 40 H 11.151698 10.242960 12.388792 11.574241 12.588354 41 H 11.226537 9.499998 12.161285 10.580465 11.872499 42 H 9.178000 8.508213 10.291313 9.696846 10.532878 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617032 8.136630 10.323289 8.954038 10.023355 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344779 3.257869 0.000000 34 H 9.981576 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253879 4.743354 0.000000 36 H 9.995840 2.499026 4.713880 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309261 4.529279 4.583337 3.537611 40 H 13.946083 4.494158 6.149471 4.651480 6.451206 41 H 13.017693 5.796714 6.603376 6.120599 5.557134 42 H 11.802735 4.912387 3.586337 2.548796 6.839654 43 H 6.636521 5.146415 4.666351 5.387867 5.922140 44 H 10.998659 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841825 5.922704 7.089276 6.698143 46 H 4.598653 5.572176 4.465142 5.997040 3.825590 47 H 2.674798 8.955084 7.710604 9.129095 8.192157 48 H 2.675887 8.048522 6.678367 8.332630 6.087631 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950459 6.147348 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418891 7.185357 4.509750 5.359437 4.681565 43 H 6.816083 5.593358 6.664916 8.344931 9.350638 44 H 7.263223 8.337615 3.667693 4.675048 7.143750 45 H 8.000831 6.729466 7.468074 9.319554 11.188589 46 H 5.531505 4.937824 4.364755 6.013013 9.487889 47 H 9.734438 8.528137 8.826498 10.758996 13.290944 48 H 7.849087 7.215576 6.434486 8.081287 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664047 9.217067 2.261050 10.089226 0.000000 46 H 8.481985 7.961253 4.792172 7.392878 4.297025 47 H 13.211953 11.101081 4.708318 11.248227 2.453834 48 H 10.525189 10.105676 6.344596 8.925444 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798667111 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 194. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 194. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2462 953. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000532 -0.000002373 -0.000001619 2 9 0.000000323 -0.000001741 -0.000000369 3 9 -0.000000229 0.000001079 0.000000224 4 8 -0.000000217 0.000001114 0.000000482 5 7 -0.000000047 -0.000000701 0.000002430 6 7 0.000000079 -0.000000176 -0.000001194 7 7 -0.000000091 0.000000281 0.000002859 8 7 0.000000036 -0.000000892 0.000004221 9 7 -0.000000328 0.000001779 -0.000000457 10 6 -0.000000045 0.000000055 0.000000124 11 6 0.000000059 -0.000000290 -0.000001266 12 6 0.000000137 -0.000001010 0.000001060 13 6 -0.000000087 0.000000329 0.000000141 14 6 -0.000000081 0.000000814 -0.000002136 15 6 0.000000212 -0.000000817 -0.000001256 16 6 0.000000159 -0.000000568 -0.000000063 17 6 -0.000000264 0.000001509 0.000000463 18 6 0.000000135 -0.000000953 -0.000001207 19 6 0.000000072 -0.000000359 -0.000000034 20 6 -0.000000312 0.000001796 0.000000441 21 6 0.000000143 -0.000001358 0.000003066 22 6 0.000000424 -0.000002154 -0.000001507 23 6 -0.000000170 0.000000847 0.000000188 24 6 0.000000156 -0.000000367 -0.000001044 25 6 -0.000000206 0.000000289 0.000003993 26 6 0.000000291 -0.000001017 -0.000001319 27 6 -0.000000145 0.000000890 -0.000000774 28 6 0.000000094 -0.000000468 -0.000001213 29 6 -0.000000141 0.000001448 -0.000000544 30 6 -0.000000073 0.000000765 -0.000000771 31 6 -0.000000284 0.000001306 -0.000000582 32 1 0.000000234 -0.000001020 -0.000001514 33 1 0.000000188 -0.000001101 0.000001098 34 1 0.000000314 -0.000001874 0.000000769 35 1 -0.000000221 0.000001550 -0.000001847 36 1 -0.000000139 0.000001192 -0.000002103 37 1 0.000000007 0.000000531 -0.000003080 38 1 -0.000000261 0.000001194 0.000001395 39 1 -0.000000431 0.000002232 0.000000611 40 1 0.000000197 -0.000001090 -0.000000252 41 1 -0.000000517 0.000002711 0.000000655 42 1 0.000000345 -0.000002228 0.000002745 43 1 0.000000561 -0.000002895 -0.000001714 44 1 -0.000000321 0.000000950 0.000004701 45 1 0.000000406 -0.000001980 -0.000001665 46 1 -0.000000263 0.000001393 -0.000000547 47 1 0.000000209 -0.000001007 -0.000001354 48 1 -0.000000437 0.000002389 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004701 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000018 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 83 DE= -3.00D-11 DEPred=-3.54D-12 R= 8.48D+00 Trust test= 8.48D+00 RLast= 1.77D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 ITU= 1 -1 0 Eigenvalues --- 0.00074 0.00233 0.00279 0.00350 0.00511 Eigenvalues --- 0.00567 0.00972 0.01307 0.01475 0.01496 Eigenvalues --- 0.01799 0.01916 0.01963 0.02054 0.02064 Eigenvalues --- 0.02125 0.02134 0.02158 0.02163 0.02177 Eigenvalues --- 0.02179 0.02192 0.02202 0.02219 0.02231 Eigenvalues --- 0.02241 0.02261 0.02268 0.02286 0.02467 Eigenvalues --- 0.02506 0.02676 0.02780 0.02915 0.03885 Eigenvalues --- 0.04806 0.04955 0.05450 0.05598 0.05685 Eigenvalues --- 0.05738 0.05839 0.06258 0.06626 0.06952 Eigenvalues --- 0.07399 0.08136 0.08477 0.09320 0.12287 Eigenvalues --- 0.14295 0.14680 0.15719 0.15967 0.16000 Eigenvalues --- 0.16002 0.16004 0.16005 0.16009 0.16013 Eigenvalues --- 0.16056 0.16075 0.16149 0.16826 0.17386 Eigenvalues --- 0.17771 0.18861 0.19950 0.21958 0.22211 Eigenvalues --- 0.22702 0.22793 0.23376 0.23812 0.24099 Eigenvalues --- 0.24304 0.24664 0.24829 0.24896 0.25015 Eigenvalues --- 0.25071 0.25787 0.25866 0.26221 0.26792 Eigenvalues --- 0.27834 0.28370 0.29372 0.29636 0.30820 Eigenvalues --- 0.32578 0.32784 0.34301 0.34438 0.34491 Eigenvalues --- 0.34509 0.34552 0.34830 0.34940 0.35266 Eigenvalues --- 0.35396 0.35420 0.35478 0.35525 0.35546 Eigenvalues --- 0.35569 0.35641 0.35753 0.36005 0.36044 Eigenvalues --- 0.36569 0.41268 0.41840 0.42356 0.42419 Eigenvalues --- 0.42920 0.44201 0.45059 0.45647 0.46351 Eigenvalues --- 0.46690 0.46779 0.47354 0.47486 0.47622 Eigenvalues --- 0.47773 0.48827 0.49438 0.50239 0.52345 Eigenvalues --- 0.53265 0.54139 0.55945 0.57004 0.61358 Eigenvalues --- 0.63576 0.66931 1.26390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 83 82 81 80 79 78 77 76 75 74 RFO step: Lambda=-2.08669745D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.42712945D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000692 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 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0.00000 -0.98591 D11 1.09985 0.00000 0.00000 0.00000 0.00000 1.09985 D12 -3.12375 0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 D14 -2.07793 0.00000 0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 0.00000 -0.00000 -0.00000 0.03548 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D26 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98203 -0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16051 D40 -0.92406 0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 -0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00000 0.00000 1.93530 D64 -1.23683 0.00000 0.00000 0.00000 0.00000 -1.23683 D65 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16756 D66 0.94349 0.00000 0.00000 0.00000 0.00000 0.94350 D67 -0.10284 0.00000 0.00000 0.00000 0.00000 -0.10284 D68 3.00821 0.00000 0.00000 0.00000 0.00000 3.00821 D69 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 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-0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.511337D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572126 2 9 0 -3.568667 -1.110789 1.745518 3 9 0 -7.012477 -1.111384 -1.421982 4 8 0 -0.870879 0.268625 -1.268138 5 7 0 -2.116378 2.042200 0.709452 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807979 2.736012 -0.408251 8 7 0 -3.470227 3.763712 0.716449 9 7 0 8.641676 0.969528 -1.663922 10 6 0 -1.557701 -0.217215 -0.142854 11 6 0 -0.888938 -1.569576 0.262741 12 6 0 -1.426308 0.804080 1.011944 13 6 0 -3.036611 -0.461809 -0.473751 14 6 0 -0.805618 -2.526565 -0.929583 15 6 0 0.475066 -1.390090 0.874462 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263996 -1.770260 18 6 0 2.648260 -0.974212 1.063731 19 6 0 -5.305125 -1.117975 0.185332 20 6 0 -4.850771 -0.476839 -2.109091 21 6 0 -3.108923 2.666774 1.363137 22 6 0 2.400800 -1.320535 2.369780 23 6 0 -5.723943 -0.900683 -1.119199 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650078 3.756349 -0.359986 26 6 0 5.123705 -0.597721 1.256081 27 6 0 4.007698 -0.131745 -0.833820 28 6 0 6.332108 -0.203677 0.705801 29 6 0 5.211376 0.264006 -1.395389 30 6 0 6.383513 0.231327 -0.627070 31 6 0 7.628231 0.638173 -1.199047 32 1 0 -1.532965 -2.012615 1.028649 33 1 0 -0.366513 1.026408 1.160732 34 1 0 -1.844483 0.412607 1.939192 35 1 0 -0.148430 -2.116435 -1.697668 36 1 0 -1.795878 -2.689940 -1.362427 37 1 0 -0.407195 -3.492164 -0.607322 38 1 0 -1.058945 1.225544 -1.330613 39 1 0 -2.811906 0.059098 -2.526915 40 1 0 -5.991245 -1.450695 0.954951 41 1 0 -5.211342 -0.319951 -3.119399 42 1 0 -3.524133 2.297213 2.290467 43 1 0 3.083842 -1.358024 3.206306 44 1 0 -2.663332 4.517487 -1.128062 45 1 0 5.106114 -0.939028 2.285864 46 1 0 3.095981 -0.108463 -1.420070 47 1 0 7.239293 -0.232881 1.299860 48 1 0 5.250633 0.599939 -2.426214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082421 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128016 4.799540 7 N 5.939305 4.747274 6.551099 2.775889 1.351201 8 N 7.163232 4.982914 6.394293 4.786526 2.190105 9 N 9.353916 12.846964 15.793709 9.546550 11.068842 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633724 11.135700 5.195173 6.600190 25 C 7.080885 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721245 12.438761 6.561804 7.725722 27 C 4.975188 8.063053 11.079254 4.914207 6.679224 28 C 6.080283 9.996460 13.543608 7.483483 8.741904 29 C 6.293189 9.425737 12.301016 6.083588 7.828686 30 C 6.768106 10.318738 13.486560 7.282758 8.792822 31 C 8.193123 11.708965 14.746558 8.507421 10.028513 32 H 2.769298 2.339076 6.069832 3.304185 4.108988 33 H 3.283208 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942714 2.528821 5.192427 36 H 4.784362 3.910987 5.450531 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606488 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871160 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189220 6.696125 44 H 8.014986 6.383931 7.119384 4.613603 3.130920 45 H 4.437184 8.693291 12.674308 7.057889 7.971022 46 H 4.904183 7.446015 10.158089 3.987638 6.027347 47 H 6.780323 10.852712 14.535926 8.521796 9.646407 48 H 7.116508 9.905049 12.422600 6.238896 8.135440 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611734 10.672041 12.655901 0.000000 10 C 3.229708 2.975671 4.499326 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574085 2.427959 3.608926 10.418826 1.547212 13 C 4.671928 3.426351 4.411307 11.825718 1.535088 14 C 3.025942 5.382492 7.026888 10.100163 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313999 4.689486 12.924710 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852289 5.237899 5.242119 14.222892 3.868109 20 C 6.836348 4.740659 5.279380 13.577050 3.844191 21 C 6.045940 2.198878 1.323639 12.252359 3.604398 22 C 2.314734 6.472004 7.940530 7.775839 4.816676 23 C 7.397071 5.391268 5.495947 14.497084 4.333354 24 C 2.453501 6.693210 8.587757 5.395767 5.548771 25 C 6.388779 1.323839 1.353296 11.703433 4.126699 26 C 3.743443 7.869689 9.652407 4.833095 6.836884 27 C 2.829328 6.498248 8.573055 4.834835 5.608779 28 C 4.877908 8.726047 10.574784 3.510855 7.935331 29 C 4.214541 7.507103 9.595730 3.512382 6.900784 30 C 5.071859 8.568656 10.553624 2.592162 7.968597 31 C 6.466816 9.698884 11.688194 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951399 2.731716 4.162122 9.440836 2.159829 34 H 4.055901 3.303034 3.920211 11.101897 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983895 11.064590 2.767392 37 H 3.259821 6.386861 7.986380 10.144219 3.502097 38 H 3.782866 1.921800 4.055495 9.709721 1.934187 39 H 5.274205 3.558436 4.967591 11.522074 2.707974 40 H 7.583498 6.073430 5.796763 15.061154 4.731064 41 H 7.578960 5.317153 5.866986 13.988827 4.713754 42 H 6.398837 3.228127 2.151990 12.861059 4.013758 43 H 3.358569 7.331852 8.682591 7.747654 5.836286 44 H 7.091820 2.103190 2.149762 11.860791 4.960892 45 H 4.107131 8.280631 9.906182 5.634146 7.129243 46 H 2.447842 5.758788 7.916662 5.654756 4.826993 47 H 5.844700 9.673939 11.445827 3.492344 8.914526 48 H 4.843761 7.645848 9.794855 3.495262 7.227371 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564975 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702784 8.342753 6.607151 4.731102 27 C 5.219851 5.814725 7.061223 5.377020 4.120819 28 C 7.362437 7.829579 9.446208 7.682279 5.978374 29 C 6.582192 7.081369 8.330997 6.648946 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919257 9.322054 10.745923 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358558 6.879959 8.610875 6.914330 4.862316 46 H 4.565773 5.215221 6.215228 4.616305 3.711690 47 H 8.302440 8.732172 10.430355 8.657482 6.875672 48 H 7.044970 7.512932 8.580084 6.978045 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818473 4.531539 4.997270 22 C 6.660008 7.299807 1.373659 8.012123 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269669 9.172501 25 C 4.903513 4.348006 7.244140 5.577247 5.081565 26 C 9.130877 9.162281 2.511288 10.496555 10.527543 27 C 8.118183 7.584787 2.481637 9.420190 8.956443 28 C 10.326411 10.156629 3.780551 11.684691 11.534947 29 C 9.439071 8.753258 3.761651 10.724055 10.114595 30 C 10.470785 9.979487 4.273669 11.794273 11.353723 31 C 11.816166 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851170 4.308382 3.967462 4.817869 33 H 4.139253 4.493003 3.619496 5.471715 5.749788 34 H 2.893080 4.125305 4.782723 4.170701 5.120301 35 H 4.560351 3.845791 4.092857 5.579796 4.996955 36 H 3.363651 3.002812 5.346058 4.145051 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092640 4.389423 5.367630 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899518 7.948315 6.361014 5.539909 45 H 9.254439 9.554129 2.745158 10.622531 10.893521 46 H 7.355411 6.624969 2.668191 8.612492 7.985068 47 H 11.257837 11.186767 4.656491 12.624896 12.563841 48 H 9.778550 8.835372 4.629256 11.008880 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805589 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631430 7.930226 0.000000 26 C 8.856892 3.029356 11.108790 1.403345 9.055457 27 C 7.956420 3.776029 9.766143 1.402929 7.724492 28 C 9.889622 4.412638 12.213305 2.425529 9.874076 29 C 9.089012 4.958488 11.000636 2.426025 8.664352 30 C 9.999933 5.220286 12.170216 2.803607 9.700665 31 C 11.223479 6.625640 13.440797 4.232593 10.773611 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641711 3.870379 34 H 2.648002 4.605606 5.111624 6.043716 4.137127 35 H 6.404071 4.865816 5.735768 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395748 6.579452 37 H 7.008177 4.632920 5.936800 5.357814 7.591617 38 H 3.679109 5.669679 5.131057 5.619076 3.143056 39 H 4.692621 7.283770 3.373841 7.427695 4.288523 40 H 5.042613 8.511469 2.162420 9.983784 6.325011 41 H 5.782199 9.438060 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166385 8.195483 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222860 8.493042 1.081409 45 H 9.018872 2.733370 11.352800 2.164892 9.444872 46 H 7.344999 4.039227 8.860542 2.146571 7.005552 47 H 10.746980 5.073336 13.203913 3.408825 10.792067 48 H 9.408144 5.900113 11.153542 3.409494 8.755197 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726201 4.945025 6.825803 6.182868 7.027891 34 H 7.074110 6.498764 8.292025 7.805553 8.620817 35 H 6.231094 4.686003 7.171657 5.872427 7.023136 36 H 7.688602 6.364376 8.747755 7.604505 8.716478 37 H 6.514670 5.552927 7.612926 6.804279 7.744579 38 H 6.945534 5.268767 7.798546 6.343948 7.541460 39 H 8.815690 7.029224 9.702190 8.105270 9.391209 40 H 11.151697 10.242958 12.388791 11.574240 12.588353 41 H 11.226539 9.500000 12.161288 10.580467 11.872502 42 H 9.178000 8.508200 10.291311 9.696833 10.532870 43 H 2.922752 4.322024 4.258670 5.322873 5.301758 44 H 9.617038 8.136619 10.323292 8.954026 10.023351 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344772 3.257870 0.000000 34 H 9.981569 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253877 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530877 1.776339 37 H 9.054165 2.476453 4.852336 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494157 6.149471 4.651480 6.451208 41 H 13.017696 5.796713 6.603376 6.120599 5.557136 42 H 11.802726 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666352 5.387865 5.922139 44 H 10.998654 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841823 5.922711 7.089280 6.698138 46 H 4.598652 5.572177 4.465124 5.997027 3.825600 47 H 2.674798 8.955083 7.710607 9.129095 8.192155 48 H 2.675887 8.048523 6.678352 8.332619 6.087639 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950462 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664918 8.344932 9.350636 44 H 7.263222 8.337615 3.667693 4.675050 7.143748 45 H 8.000826 6.729459 7.468081 9.319557 11.188588 46 H 5.531513 4.937837 4.364744 6.013012 9.487887 47 H 9.734435 8.528133 8.826503 10.758999 13.290943 48 H 7.849094 7.215588 6.434478 8.081287 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291844 0.000000 45 H 11.664049 9.217073 2.261051 10.089238 0.000000 46 H 8.481985 7.961235 4.792171 7.392859 4.297025 47 H 13.211955 11.101082 4.708318 11.248234 2.453834 48 H 10.525191 10.105659 6.344595 8.925426 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799515415 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 1.51D-15 for 3701 2019. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000002382 -0.000001612 2 9 0.000000308 -0.000001748 -0.000000368 3 9 -0.000000221 0.000001082 0.000000222 4 8 -0.000000204 0.000001121 0.000000484 5 7 0.000000022 -0.000000781 0.000002410 6 7 0.000000102 -0.000000179 -0.000001156 7 7 -0.000000114 0.000000289 0.000002904 8 7 0.000000044 -0.000000847 0.000004158 9 7 -0.000000333 0.000001778 -0.000000456 10 6 -0.000000037 0.000000076 0.000000122 11 6 0.000000067 -0.000000298 -0.000001249 12 6 0.000000158 -0.000000996 0.000001054 13 6 -0.000000083 0.000000319 0.000000160 14 6 -0.000000085 0.000000814 -0.000002123 15 6 0.000000174 -0.000000811 -0.000001277 16 6 0.000000160 -0.000000570 -0.000000047 17 6 -0.000000292 0.000001514 0.000000429 18 6 0.000000210 -0.000000947 -0.000001180 19 6 0.000000050 -0.000000360 -0.000000056 20 6 -0.000000315 0.000001795 0.000000443 21 6 0.000000151 -0.000001326 0.000003005 22 6 0.000000408 -0.000002134 -0.000001583 23 6 -0.000000154 0.000000844 0.000000201 24 6 0.000000108 -0.000000376 -0.000001060 25 6 -0.000000243 0.000000306 0.000004024 26 6 0.000000268 -0.000001011 -0.000001335 27 6 -0.000000148 0.000000883 -0.000000753 28 6 0.000000088 -0.000000476 -0.000001183 29 6 -0.000000206 0.000001431 -0.000000548 30 6 -0.000000112 0.000000744 -0.000000742 31 6 -0.000000183 0.000001339 -0.000000629 32 1 0.000000238 -0.000001022 -0.000001512 33 1 0.000000181 -0.000001110 0.000001095 34 1 0.000000308 -0.000001877 0.000000783 35 1 -0.000000212 0.000001555 -0.000001859 36 1 -0.000000145 0.000001190 -0.000002106 37 1 0.000000009 0.000000530 -0.000003085 38 1 -0.000000267 0.000001185 0.000001394 39 1 -0.000000428 0.000002242 0.000000610 40 1 0.000000204 -0.000001091 -0.000000250 41 1 -0.000000516 0.000002712 0.000000664 42 1 0.000000320 -0.000002252 0.000002793 43 1 0.000000568 -0.000002892 -0.000001714 44 1 -0.000000321 0.000000941 0.000004717 45 1 0.000000404 -0.000001966 -0.000001642 46 1 -0.000000244 0.000001377 -0.000000546 47 1 0.000000219 -0.000000990 -0.000001343 48 1 -0.000000432 0.000002376 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004717 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000074 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 2.03D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 ITU= 1 1 -1 0 Eigenvalues --- 0.00069 0.00202 0.00278 0.00346 0.00523 Eigenvalues --- 0.00580 0.00975 0.01308 0.01473 0.01498 Eigenvalues --- 0.01799 0.01930 0.01964 0.02055 0.02064 Eigenvalues --- 0.02125 0.02134 0.02161 0.02163 0.02177 Eigenvalues --- 0.02179 0.02192 0.02202 0.02220 0.02231 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02469 Eigenvalues --- 0.02506 0.02675 0.02794 0.02911 0.03893 Eigenvalues --- 0.04841 0.04960 0.05451 0.05600 0.05685 Eigenvalues --- 0.05752 0.05839 0.06278 0.06625 0.06961 Eigenvalues --- 0.07407 0.08186 0.08484 0.09324 0.12389 Eigenvalues --- 0.14586 0.14701 0.15738 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16012 Eigenvalues --- 0.16065 0.16081 0.16154 0.16847 0.17390 Eigenvalues --- 0.17786 0.18865 0.19943 0.21958 0.22247 Eigenvalues --- 0.22727 0.22888 0.23373 0.23894 0.24099 Eigenvalues --- 0.24336 0.24660 0.24824 0.24897 0.25018 Eigenvalues --- 0.25075 0.25796 0.25863 0.26288 0.26803 Eigenvalues --- 0.27863 0.28384 0.29376 0.29639 0.30926 Eigenvalues --- 0.32609 0.32795 0.34235 0.34437 0.34488 Eigenvalues --- 0.34515 0.34564 0.34828 0.34982 0.35309 Eigenvalues --- 0.35397 0.35422 0.35477 0.35515 0.35550 Eigenvalues --- 0.35569 0.35647 0.35778 0.36038 0.36047 Eigenvalues --- 0.36573 0.41327 0.41971 0.42401 0.42479 Eigenvalues --- 0.42922 0.44378 0.45063 0.45631 0.46351 Eigenvalues --- 0.46692 0.46780 0.47379 0.47497 0.47624 Eigenvalues --- 0.47801 0.48836 0.49445 0.50311 0.52257 Eigenvalues --- 0.53292 0.54178 0.55975 0.57012 0.61342 Eigenvalues --- 0.63595 0.66882 1.26473 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 84 83 82 81 80 79 78 77 76 75 RFO step: Lambda=-9.14718269D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 6.90053388D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07634 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20690 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07291 A74 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 -0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12112 D3 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D5 -2.79782 0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 -0.00000 -0.00000 -0.98591 D11 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0.00000 3.13751 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000481 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-1.769266D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720561 2.572119 2 9 0 -3.568671 -1.110818 1.745502 3 9 0 -7.012468 -1.111383 -1.422011 4 8 0 -0.870879 0.268660 -1.268121 5 7 0 -2.116399 2.042195 0.709491 6 7 0 1.546310 -1.023599 0.239123 7 7 0 -1.808001 2.736028 -0.408199 8 7 0 -3.470267 3.763693 0.716507 9 7 0 8.641700 0.969454 -1.663948 10 6 0 -1.557702 -0.217202 -0.142848 11 6 0 -0.888932 -1.569565 0.262727 12 6 0 -1.426320 0.804076 1.011966 13 6 0 -3.036609 -0.461800 -0.473754 14 6 0 -0.805608 -2.526536 -0.929610 15 6 0 0.475070 -1.390080 0.874451 16 6 0 -3.968622 -0.892791 0.471556 17 6 0 -3.517893 -0.263968 -1.770261 18 6 0 2.648265 -0.974201 1.063726 19 6 0 -5.305123 -1.117990 0.185310 20 6 0 -4.850763 -0.476813 -2.109101 21 6 0 -3.108955 2.666747 1.363180 22 6 0 2.400798 -1.320514 2.369776 23 6 0 -5.723937 -0.900680 -1.119219 24 6 0 3.942818 -0.566295 0.498527 25 6 0 -2.650112 3.756356 -0.359923 26 6 0 5.123691 -0.597604 1.256114 27 6 0 4.007730 -0.131876 -0.833868 28 6 0 6.332097 -0.203579 0.705828 29 6 0 5.211413 0.263855 -1.395441 30 6 0 6.383529 0.231289 -0.627086 31 6 0 7.628251 0.638115 -1.199069 32 1 0 -1.532957 -2.012619 1.028629 33 1 0 -0.366527 1.026410 1.160760 34 1 0 -1.844494 0.412586 1.939208 35 1 0 -0.148425 -2.116390 -1.697692 36 1 0 -1.795868 -2.689914 -1.362453 37 1 0 -0.407175 -3.492137 -0.607364 38 1 0 -1.058952 1.225578 -1.330583 39 1 0 -2.811901 0.059143 -2.526909 40 1 0 -5.991243 -1.450727 0.954921 41 1 0 -5.211332 -0.319911 -3.119408 42 1 0 -3.524166 2.297167 2.290502 43 1 0 3.083837 -1.358007 3.206304 44 1 0 -2.663369 4.517506 -1.127986 45 1 0 5.106081 -0.938797 2.285934 46 1 0 3.096030 -0.108681 -1.420146 47 1 0 7.239266 -0.232692 1.299917 48 1 0 5.250689 0.599685 -2.426300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617815 4.273519 6.296612 0.000000 5 N 5.082395 3.622693 6.201601 2.933888 0.000000 6 N 2.562503 5.332899 8.718931 3.128021 4.799560 7 N 5.939281 4.747274 6.551096 2.775891 1.351201 8 N 7.163206 4.982908 6.394280 4.786525 2.190105 9 N 9.353919 12.846985 15.793713 9.546567 11.068906 10 C 3.866003 2.899726 5.673649 1.405001 2.478608 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678886 2.965562 6.387353 2.407069 1.449359 13 C 5.018243 2.372638 4.138672 2.419706 2.918364 14 C 3.914645 4.098170 6.385158 2.816376 5.027737 15 C 1.750890 4.145908 7.836750 3.025494 4.303886 16 C 5.228880 1.352935 3.591432 3.737841 3.478719 17 C 6.258846 3.616673 3.612679 2.746365 3.664935 18 C 2.538598 6.255699 9.976345 4.400748 5.650323 19 C 6.534257 2.334420 2.344899 4.868036 4.519900 20 C 7.402935 4.111410 2.355364 4.135512 4.665471 21 C 5.965211 3.824593 6.104832 4.205181 1.342587 22 C 1.712816 6.005685 10.150417 5.144282 5.871067 23 C 7.495343 3.591094 1.340295 4.994167 5.001902 24 C 3.980068 7.633735 11.135703 5.195177 6.600215 25 C 7.080859 5.382002 6.622165 4.019268 2.089699 26 C 4.705558 8.721241 12.438757 6.561786 7.725687 27 C 4.975191 8.063084 11.079266 4.914248 6.679334 28 C 6.080285 9.996460 13.543605 7.483472 8.741888 29 C 6.293191 9.425769 12.301027 6.083626 7.828797 30 C 6.768109 10.318755 13.486564 7.282771 8.792872 31 C 8.193126 11.708985 14.746563 8.507436 10.028572 32 H 2.769299 2.339078 6.069836 3.304185 4.108987 33 H 3.283180 3.894020 7.443749 2.593842 2.073045 34 H 3.416185 2.308911 6.350451 3.354936 2.059554 35 H 4.380753 4.956293 6.942703 2.528821 5.192426 36 H 4.784371 3.910980 5.450526 3.101236 5.175766 37 H 3.818549 4.604531 7.068347 3.846454 5.940066 38 H 5.212944 4.606488 6.396413 0.977224 2.438639 39 H 6.468241 4.493885 4.498410 2.322932 3.858822 40 H 6.935516 2.570877 2.609188 5.840919 5.222562 41 H 8.358545 5.195308 2.598399 4.755336 5.460644 42 H 5.871134 3.451575 6.129374 4.880427 2.132231 43 H 2.447695 6.815490 11.109343 6.189208 6.696111 44 H 8.014961 6.383928 7.119375 4.613605 3.130920 45 H 4.437186 8.693273 12.674301 7.057855 7.970929 46 H 4.904185 7.446062 10.158108 3.987714 6.027524 47 H 6.780324 10.852702 14.535918 8.521773 9.646356 48 H 7.116511 9.905093 12.422616 6.238954 8.135602 6 7 8 9 10 6 N 0.000000 7 N 5.079884 0.000000 8 N 6.950690 2.254814 0.000000 9 N 7.611734 10.672110 12.655989 0.000000 10 C 3.229717 2.975672 4.499324 10.380255 0.000000 11 C 2.495805 4.453421 5.942461 10.049460 1.562252 12 C 3.574103 2.427960 3.608926 10.418872 1.547212 13 C 4.671933 3.426350 4.411300 11.825732 1.535087 14 C 3.025934 5.382494 7.026884 10.100139 2.552973 15 C 1.298270 4.886959 6.492457 8.871567 2.557871 16 C 5.521377 4.313997 4.689477 12.924726 2.578070 17 C 5.500983 3.711996 4.733744 12.222451 2.548138 18 C 1.377213 5.982530 7.746265 6.865804 4.440611 19 C 6.852294 5.237897 5.242107 14.222905 3.868109 20 C 6.836350 4.740656 5.279368 13.577054 3.844191 21 C 6.045961 2.198878 1.323639 12.252436 3.604395 22 C 2.314734 6.471991 7.940520 7.775843 4.816669 23 C 7.397074 5.391266 5.495934 14.497091 4.333354 24 C 2.453501 6.693236 8.587790 5.395768 5.548779 25 C 6.388801 1.323839 1.353296 11.703517 4.126698 26 C 3.743447 7.869650 9.652367 4.833095 6.836872 27 C 2.829323 6.498369 8.573188 4.834835 5.608817 28 C 4.877910 8.726027 10.574767 3.510855 7.935325 29 C 4.214537 7.507227 9.595872 3.512382 6.900821 30 C 5.071859 8.568710 10.553692 2.592162 7.968613 31 C 6.466815 9.698947 11.688275 1.163175 9.285952 32 H 3.329169 4.968880 6.100522 10.939212 2.143944 33 H 2.951423 2.731716 4.162124 9.440888 2.159829 34 H 4.055917 3.303034 3.920210 11.101940 2.194046 35 H 2.795992 5.288000 7.172054 9.316107 2.830286 36 H 4.063472 5.509228 6.983891 11.064569 2.767394 37 H 3.259804 6.386863 7.986377 10.144175 3.502098 38 H 3.782878 1.921802 4.055495 9.709757 1.934187 39 H 5.274208 3.558435 4.967583 11.522080 2.707975 40 H 7.583502 6.073427 5.796752 15.061167 4.731063 41 H 7.578960 5.317150 5.866973 13.988828 4.713753 42 H 6.398856 3.228127 2.151990 12.861134 4.013754 43 H 3.358568 7.331837 8.682579 7.747661 5.836278 44 H 7.091842 2.103191 2.149761 11.860882 4.960892 45 H 4.107140 8.280533 9.906072 5.634144 7.129214 46 H 2.447831 5.758987 7.916870 5.654756 4.827058 47 H 5.844704 9.673882 11.445766 3.492344 8.914509 48 H 4.843754 7.646032 9.795063 3.495263 7.227424 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531145 3.904866 3.073811 0.000000 15 C 1.505631 2.906633 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825840 4.489545 17 C 3.570583 3.640904 1.397034 3.630758 4.919999 18 C 3.675299 4.446031 5.911361 4.279295 2.220710 19 C 4.439893 4.407131 2.451755 4.844862 5.827485 20 C 4.745080 4.807136 2.442487 4.685707 6.172532 21 C 4.907733 2.534592 3.628686 6.126377 5.435250 22 C 3.914589 4.583052 6.195841 4.756204 2.439111 23 C 5.072914 5.090939 2.798388 5.183563 6.530079 24 C 4.940441 5.564996 7.047599 5.331948 3.584022 25 C 5.644013 3.477888 4.237354 6.572783 6.146238 26 C 6.171156 6.702758 8.342744 6.607174 4.731105 27 C 5.219845 5.814810 7.061250 5.376968 4.120815 28 C 7.362440 7.829568 9.446203 7.682293 5.978376 29 C 6.582186 7.081451 8.331024 6.648896 5.506438 30 C 7.544769 8.000520 9.446846 7.705895 6.308196 31 C 8.919255 9.322096 10.745936 9.012081 7.718877 32 H 1.094381 2.818762 2.631191 2.151244 2.107961 33 H 2.796150 1.093038 3.466373 4.145584 2.574817 34 H 2.766335 1.089913 2.829854 4.236489 3.124690 35 H 2.165782 4.183824 3.546449 1.090898 2.744484 36 H 2.172309 4.240566 2.700689 1.093005 3.442451 37 H 2.164585 4.703013 4.014314 1.093149 2.718966 38 H 3.221858 2.408352 2.737248 3.781974 3.749276 39 H 3.759331 3.872777 2.130099 3.641746 4.947088 40 H 5.150420 5.091749 3.427674 5.621355 6.467098 41 H 5.628820 5.714711 3.427687 5.392107 7.030743 42 H 5.099798 2.874879 3.935825 6.405294 5.620932 43 H 4.948969 5.461798 7.197630 5.796467 3.499176 44 H 6.491159 4.460858 5.035952 7.287603 6.982773 45 H 6.358571 6.879889 8.610855 6.914384 4.862325 46 H 4.565761 5.215357 6.215273 4.616213 3.711683 47 H 8.302445 8.732135 10.430341 8.657512 6.875675 48 H 7.044960 7.513049 8.580123 6.977970 6.136828 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643830 6.823299 0.000000 19 C 1.385239 2.783488 8.003040 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768863 4.309846 6.818486 4.531530 4.997260 22 C 6.660007 7.299801 1.373659 8.012123 8.564889 23 C 2.368916 2.386607 8.652423 1.387236 1.386349 24 C 7.918220 7.803909 1.470274 9.269675 9.172503 25 C 4.903508 4.347999 7.244152 5.577240 5.081556 26 C 9.130871 9.162272 2.511289 10.496550 10.527535 27 C 8.118209 7.584806 2.481637 9.420211 8.956457 28 C 10.326408 10.156622 3.780552 11.684690 11.534941 29 C 9.439097 8.753277 3.761651 10.724075 10.114608 30 C 10.470797 9.979493 4.273670 11.794283 11.353727 31 C 11.816180 11.197166 5.702637 13.125264 12.561729 32 H 2.738030 3.851174 4.308382 3.967466 4.817872 33 H 4.139253 4.493002 3.619507 5.471716 5.749787 34 H 2.893083 4.125306 4.782732 4.170704 5.120302 35 H 4.560344 3.845783 4.092859 5.579787 4.996945 36 H 3.363645 3.002814 5.346057 4.145044 3.845476 37 H 4.539226 4.631411 4.297471 5.500435 5.576097 38 H 4.025092 2.908342 4.931045 5.081358 4.228718 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653323 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698910 4.800963 7.092653 4.389412 5.367619 43 H 7.578420 8.339422 2.219836 8.919566 9.591034 44 H 5.790814 4.899512 7.948327 6.361007 5.539901 45 H 9.254422 9.554112 2.745161 10.622519 10.893509 46 H 7.355452 6.625003 2.668190 8.612523 7.985093 47 H 11.257827 11.186753 4.656492 12.624887 12.563830 48 H 9.778586 8.835401 4.629256 11.008909 10.163602 21 22 23 24 25 21 C 0.000000 22 C 6.875236 0.000000 23 C 5.072176 8.852156 0.000000 24 C 7.805619 2.539339 9.806889 0.000000 25 C 2.089705 7.664043 5.631422 7.930257 0.000000 26 C 8.856857 3.029355 11.108785 1.403345 9.055415 27 C 7.956539 3.776033 9.766158 1.402929 7.724625 28 C 9.889609 4.412639 12.213301 2.425530 9.874057 29 C 9.089137 4.958493 11.000651 2.426026 8.664493 30 C 9.999993 5.220290 12.170222 2.803608 9.700729 31 C 11.223549 6.625643 13.440803 4.232594 10.773687 32 H 4.948956 4.213325 4.838799 5.688318 6.037979 33 H 3.201967 3.824639 6.133011 4.641736 3.870380 34 H 2.648002 4.605597 5.111626 6.043736 4.137127 35 H 6.404067 4.865825 5.735758 4.895349 6.522056 36 H 6.151999 5.780726 4.323223 6.395742 6.579453 37 H 7.008174 4.632928 5.936801 5.357797 7.591616 38 H 3.679108 5.669666 5.131056 5.619089 3.143056 39 H 4.692614 7.283764 3.373841 7.427696 4.288517 40 H 5.042604 8.511470 2.162420 9.983790 6.325004 41 H 5.782189 9.438055 2.144951 9.846249 5.548924 42 H 1.081164 6.942557 5.166373 8.195513 3.149278 43 H 7.612255 1.080614 9.823247 2.949018 8.470706 44 H 3.135245 8.483078 6.222852 8.493073 1.081409 45 H 9.018772 2.733367 11.352789 2.164893 9.444763 46 H 7.345185 4.039232 8.860567 2.146571 7.005764 47 H 10.746926 5.073335 13.203903 3.408825 10.792005 48 H 9.408324 5.900118 11.153564 3.409494 8.755407 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426883 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809183 6.140464 8.076874 7.519639 8.393287 33 H 5.726169 4.945128 6.825790 6.182966 7.027935 34 H 7.074086 6.498839 8.292016 7.805628 8.620852 35 H 6.231122 4.685949 7.171675 5.872375 7.023120 36 H 7.688624 6.364331 8.747769 7.604461 8.716463 37 H 6.514703 5.552842 7.612942 6.804196 7.744544 38 H 6.945507 5.268841 7.798531 6.344021 7.541488 39 H 8.815679 7.029243 9.702181 8.105288 9.391214 40 H 11.151694 10.242978 12.388791 11.574260 12.588364 41 H 11.226531 9.500009 12.161280 10.580476 11.872502 42 H 9.177967 8.508313 10.291300 9.696952 10.532929 43 H 2.922748 4.322032 4.258671 5.322882 5.301764 44 H 9.616995 8.136758 10.323272 8.954176 10.023419 45 H 1.085013 3.404506 2.130820 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409355 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793710 0.000000 33 H 8.344821 3.257870 0.000000 34 H 9.981610 2.609182 1.779648 0.000000 35 H 8.265144 3.059497 4.253881 4.743354 0.000000 36 H 9.995823 2.499025 4.713882 4.530876 1.776339 37 H 9.054125 2.476455 4.852337 4.878296 1.774386 38 H 8.708037 4.034412 2.593436 3.459706 3.483186 39 H 10.540168 4.309263 4.529278 4.583339 3.537606 40 H 13.946094 4.494160 6.149471 4.651482 6.451200 41 H 13.017696 5.796716 6.603374 6.120600 5.557126 42 H 11.802794 4.912382 3.586338 2.548794 6.839649 43 H 6.636528 5.146413 4.666338 5.387855 5.922148 44 H 10.998735 6.969315 4.764619 5.189278 7.117449 45 H 4.581838 6.841837 5.922626 7.089214 6.698197 46 H 4.598653 5.572163 4.465289 5.997145 3.825495 47 H 2.674798 8.955089 7.710564 9.129062 8.192189 48 H 2.675887 8.048510 6.678489 8.332724 6.087558 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984362 4.817125 0.000000 39 H 3.153664 4.698824 2.421693 0.000000 40 H 4.950453 6.147349 6.059177 4.950865 0.000000 41 H 4.513226 6.281187 4.778147 2.500402 4.299670 42 H 6.418884 7.185353 4.509749 5.359432 4.681554 43 H 6.816087 5.593366 6.664905 8.344925 9.350636 44 H 7.263225 8.337615 3.667695 4.675044 7.143741 45 H 8.000878 6.729541 7.468022 9.319538 11.188578 46 H 5.531433 4.937695 4.364877 6.013048 9.487916 47 H 9.734464 8.528175 8.826466 10.758983 13.290936 48 H 7.849025 7.215467 6.434587 8.081316 11.917125 41 42 43 44 45 41 H 0.000000 42 H 6.242015 0.000000 43 H 10.483421 7.606885 0.000000 44 H 5.818804 4.166165 9.291830 0.000000 45 H 11.664038 9.216976 2.261037 10.089126 0.000000 46 H 8.482004 7.961407 4.792181 7.393081 4.297025 47 H 13.211943 11.101032 4.708315 11.248168 2.453832 48 H 10.525206 10.105827 6.344606 8.925652 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740333 0.0625450 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5793799199 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3424. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3542 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3424. Iteration 1 A^-1*A deviation from orthogonality is 3.01D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000376 -0.000002371 -0.000001933 2 9 0.000000342 -0.000001703 -0.000000454 3 9 -0.000000187 0.000001082 0.000000271 4 8 -0.000000199 0.000001071 0.000000300 5 7 -0.000000048 -0.000000744 0.000002352 6 7 0.000000333 -0.000000212 -0.000001251 7 7 0.000000090 0.000000260 0.000002604 8 7 -0.000000000 -0.000000707 0.000004070 9 7 -0.000000198 0.000001853 -0.000000522 10 6 0.000000119 0.000000025 0.000000292 11 6 0.000000051 -0.000000273 -0.000001155 12 6 0.000000147 -0.000000907 0.000001041 13 6 -0.000000082 0.000000370 -0.000000063 14 6 -0.000000040 0.000000695 -0.000002182 15 6 0.000000037 -0.000000844 -0.000000883 16 6 -0.000000126 -0.000000737 0.000000169 17 6 -0.000000258 0.000001525 0.000000441 18 6 -0.000000025 -0.000000857 -0.000001368 19 6 0.000000254 -0.000000313 0.000000040 20 6 -0.000000518 0.000001723 0.000000525 21 6 0.000000145 -0.000001326 0.000003145 22 6 0.000000611 -0.000002145 -0.000001411 23 6 -0.000000096 0.000000907 0.000000002 24 6 0.000000174 -0.000000325 -0.000001160 25 6 -0.000000308 0.000000111 0.000004377 26 6 0.000000226 -0.000001077 -0.000001277 27 6 -0.000000184 0.000000890 -0.000000736 28 6 0.000000184 -0.000000546 -0.000001001 29 6 -0.000000329 0.000001460 -0.000000548 30 6 -0.000000087 0.000000809 -0.000000891 31 6 -0.000000339 0.000001246 -0.000000532 32 1 0.000000235 -0.000000985 -0.000001558 33 1 0.000000122 -0.000001084 0.000001106 34 1 0.000000299 -0.000001878 0.000000755 35 1 -0.000000221 0.000001574 -0.000001846 36 1 -0.000000143 0.000001213 -0.000002107 37 1 -0.000000034 0.000000559 -0.000003062 38 1 -0.000000246 0.000001262 0.000001405 39 1 -0.000000385 0.000002223 0.000000637 40 1 0.000000175 -0.000001087 -0.000000291 41 1 -0.000000513 0.000002710 0.000000653 42 1 0.000000271 -0.000002228 0.000002821 43 1 0.000000615 -0.000002914 -0.000001702 44 1 -0.000000282 0.000000872 0.000004703 45 1 0.000000402 -0.000002000 -0.000001678 46 1 -0.000000182 0.000001414 -0.000000497 47 1 0.000000252 -0.000001011 -0.000001358 48 1 -0.000000430 0.000002413 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004703 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000062 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= 9.32D-11 DEPred=-1.77D-11 R=-5.27D+00 Trust test=-5.27D+00 RLast= 2.16D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00078 0.00250 0.00269 0.00349 0.00510 Eigenvalues --- 0.00562 0.00973 0.01302 0.01478 0.01495 Eigenvalues --- 0.01800 0.01917 0.01963 0.02054 0.02064 Eigenvalues --- 0.02125 0.02134 0.02158 0.02164 0.02177 Eigenvalues --- 0.02179 0.02192 0.02202 0.02220 0.02232 Eigenvalues --- 0.02241 0.02261 0.02268 0.02286 0.02467 Eigenvalues --- 0.02506 0.02680 0.02785 0.02915 0.03882 Eigenvalues --- 0.04796 0.04954 0.05451 0.05599 0.05683 Eigenvalues --- 0.05729 0.05842 0.06272 0.06625 0.06957 Eigenvalues --- 0.07395 0.08141 0.08477 0.09321 0.12265 Eigenvalues --- 0.14244 0.14682 0.15716 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16012 Eigenvalues --- 0.16063 0.16076 0.16147 0.16827 0.17397 Eigenvalues --- 0.17772 0.18861 0.19943 0.21958 0.22204 Eigenvalues --- 0.22692 0.22786 0.23366 0.23801 0.24109 Eigenvalues --- 0.24281 0.24661 0.24822 0.24899 0.25014 Eigenvalues --- 0.25071 0.25790 0.25864 0.26226 0.26759 Eigenvalues --- 0.27848 0.28369 0.29384 0.29636 0.30887 Eigenvalues --- 0.32572 0.32804 0.34112 0.34437 0.34485 Eigenvalues --- 0.34512 0.34554 0.34827 0.34945 0.35280 Eigenvalues --- 0.35396 0.35421 0.35476 0.35513 0.35543 Eigenvalues --- 0.35569 0.35639 0.35752 0.36039 0.36045 Eigenvalues --- 0.36528 0.41282 0.41919 0.42311 0.42396 Eigenvalues --- 0.42921 0.44196 0.45063 0.45638 0.46354 Eigenvalues --- 0.46688 0.46752 0.47338 0.47483 0.47608 Eigenvalues --- 0.47727 0.48823 0.49454 0.50241 0.52144 Eigenvalues --- 0.53249 0.54099 0.55925 0.56975 0.61279 Eigenvalues --- 0.63574 0.66936 1.26326 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 85 84 83 82 81 80 79 78 77 76 RFO step: Lambda=-6.20379876D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32960 0.67040 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005051 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 0.00000 -0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65194 0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000337 0.000006 NO RMS Displacement 0.000051 0.000004 NO Predicted change in Energy=-4.157483D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572122 2 9 0 -3.568668 -1.110798 1.745513 3 9 0 -7.012476 -1.111381 -1.421987 4 8 0 -0.870879 0.268633 -1.268135 5 7 0 -2.116382 2.042198 0.709462 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807983 2.736015 -0.408238 8 7 0 -3.470233 3.763709 0.716466 9 7 0 8.641681 0.969513 -1.663927 10 6 0 -1.557701 -0.217212 -0.142854 11 6 0 -0.888937 -1.569574 0.262736 12 6 0 -1.426310 0.804078 1.011949 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526558 -0.929592 15 6 0 0.475067 -1.390089 0.874458 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517897 -0.263988 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850771 -0.476831 -2.109093 21 6 0 -3.108928 2.666768 1.363149 22 6 0 2.400799 -1.320534 2.369778 23 6 0 -5.723943 -0.900681 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756352 -0.359969 26 6 0 5.123699 -0.597683 1.256092 27 6 0 4.007707 -0.131785 -0.833834 28 6 0 6.332103 -0.203643 0.705811 29 6 0 5.211387 0.263962 -1.395404 30 6 0 6.383517 0.231319 -0.627073 31 6 0 7.628235 0.638161 -1.199051 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366516 1.026407 1.160738 34 1 0 -1.844485 0.412600 1.939195 35 1 0 -0.148428 -2.116424 -1.697676 36 1 0 -1.795876 -2.689933 -1.362436 37 1 0 -0.407192 -3.492158 -0.607335 38 1 0 -1.058947 1.225552 -1.330606 39 1 0 -2.811906 0.059111 -2.526913 40 1 0 -5.991244 -1.450703 0.954945 41 1 0 -5.211342 -0.319938 -3.119400 42 1 0 -3.524138 2.297202 2.290477 43 1 0 3.083841 -1.358027 3.206303 44 1 0 -2.663338 4.517492 -1.128041 45 1 0 5.106102 -0.938954 2.285887 46 1 0 3.095996 -0.108532 -1.420093 47 1 0 7.239283 -0.232818 1.299880 48 1 0 5.250649 0.599863 -2.426240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082416 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799543 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163227 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793711 9.546554 11.068855 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255692 9.976344 4.400750 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144292 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600194 25 C 7.080880 5.382007 6.622173 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561798 7.725707 27 C 4.975189 8.063061 11.079258 4.914220 6.679254 28 C 6.080284 9.996458 13.543607 7.483479 8.741894 29 C 6.293190 9.425745 12.301020 6.083599 7.828715 30 C 6.768107 10.318741 13.486562 7.282761 8.792832 31 C 8.193124 11.708969 14.746560 8.507424 10.028525 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450531 3.101229 5.175766 37 H 3.818532 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451584 6.129383 4.880430 2.132232 43 H 2.447696 6.815489 11.109344 6.189219 6.696123 44 H 8.014981 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693283 12.674305 7.057879 7.970989 46 H 4.904184 7.446028 10.158096 3.987661 6.027398 47 H 6.780323 10.852706 14.535923 8.521789 9.646386 48 H 7.116509 9.905061 12.422605 6.238913 8.135484 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672055 12.655918 0.000000 10 C 3.229710 2.975672 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418835 1.547212 13 C 4.671929 3.426352 4.411307 11.825722 1.535088 14 C 3.025941 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.314000 4.689486 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222446 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440609 19 C 6.852290 5.237899 5.242118 14.222895 3.868109 20 C 6.836349 4.740659 5.279379 13.577052 3.844191 21 C 6.045944 2.198878 1.323639 12.252374 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397072 5.391268 5.495945 14.497086 4.333354 24 C 2.453501 6.693215 8.587762 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703449 4.126699 26 C 3.743444 7.869673 9.652388 4.833095 6.836879 27 C 2.829327 6.498281 8.573091 4.834835 5.608789 28 C 4.877909 8.726035 10.574771 3.510855 7.935327 29 C 4.214540 7.507136 9.595767 3.512382 6.900794 30 C 5.071859 8.568667 10.553637 2.592162 7.968600 31 C 6.466815 9.698896 11.688210 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951403 2.731716 4.162122 9.440846 2.159829 34 H 4.055904 3.303034 3.920211 11.101906 2.194045 35 H 2.795995 5.288000 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983895 11.064585 2.767392 37 H 3.259819 6.386861 7.986380 10.144211 3.502097 38 H 3.782868 1.921801 4.055495 9.709729 1.934187 39 H 5.274207 3.558436 4.967589 11.522076 2.707974 40 H 7.583499 6.073430 5.796763 15.061157 4.731064 41 H 7.578961 5.317152 5.866984 13.988829 4.713754 42 H 6.398840 3.228127 2.151990 12.861074 4.013758 43 H 3.358569 7.331850 8.682589 7.747656 5.836285 44 H 7.091824 2.103190 2.149761 11.860808 4.960892 45 H 4.107134 8.280597 9.906142 5.634145 7.129234 46 H 2.447839 5.758846 7.916722 5.654756 4.827012 47 H 5.844702 9.673916 11.445799 3.492344 8.914519 48 H 4.843759 7.645899 9.794912 3.495262 7.227385 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564979 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702773 8.342750 6.607160 4.731103 27 C 5.219849 5.814748 7.061231 5.377005 4.120818 28 C 7.362438 7.829572 9.446206 7.682286 5.978375 29 C 6.582190 7.081391 8.331005 6.648933 5.506440 30 C 7.544770 8.000490 9.446837 7.705909 6.308196 31 C 8.919256 9.322062 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982772 45 H 6.358563 6.879934 8.610868 6.914348 4.862319 46 H 4.565769 5.215260 6.215241 4.616278 3.711688 47 H 8.302442 8.732157 10.430350 8.657493 6.875673 48 H 7.044967 7.512965 8.580095 6.978024 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903514 4.348005 7.244142 5.577247 5.081564 26 C 9.130874 9.162279 2.511289 10.496552 10.527541 27 C 8.118190 7.584793 2.481637 9.420196 8.956448 28 C 10.326409 10.156627 3.780551 11.684690 11.534946 29 C 9.439078 8.753265 3.761651 10.724061 10.114600 30 C 10.470787 9.979489 4.273669 11.794275 11.353725 31 C 11.816169 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893081 4.125304 4.782724 4.170701 5.120300 35 H 4.560350 3.845791 4.092857 5.579795 4.996955 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908344 4.931043 5.081360 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800970 7.092641 4.389422 5.367628 43 H 7.578421 8.339427 2.219835 8.919566 9.591038 44 H 5.790819 4.899517 7.948317 6.361014 5.539909 45 H 9.254432 9.554124 2.745159 10.622526 10.893518 46 H 7.355423 6.624980 2.668190 8.612501 7.985077 47 H 11.257832 11.186763 4.656491 12.624892 12.563838 48 H 9.778560 8.835381 4.629256 11.008889 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805594 2.539339 9.806887 0.000000 25 C 2.089705 7.664053 5.631430 7.930231 0.000000 26 C 8.856876 3.029355 11.108788 1.403345 9.055439 27 C 7.956452 3.776031 9.766148 1.402929 7.724528 28 C 9.889611 4.412638 12.213303 2.425529 9.874063 29 C 9.089044 4.958490 11.000641 2.426026 8.664388 30 C 9.999945 5.220287 12.170217 2.803607 9.700677 31 C 11.223493 6.625641 13.440799 4.232594 10.773626 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641715 3.870379 34 H 2.648002 4.605604 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619079 3.143056 39 H 4.692619 7.283770 3.373841 7.427696 4.288522 40 H 5.042612 8.511468 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846251 5.548932 42 H 1.081164 6.942563 5.166383 8.195488 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483087 6.222860 8.493047 1.081409 45 H 9.018836 2.733369 11.352796 2.164893 9.444833 46 H 7.345053 4.039229 8.860550 2.146571 7.005613 47 H 10.746956 5.073336 13.203909 3.408825 10.792040 48 H 9.408193 5.900115 11.153549 3.409494 8.755254 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076872 7.519645 8.393289 33 H 5.726187 4.945053 6.825795 6.182894 7.027899 34 H 7.074100 6.498784 8.292019 7.805573 8.620824 35 H 6.231103 4.685987 7.171664 5.872412 7.023133 36 H 7.688610 6.364363 8.747761 7.604493 8.716475 37 H 6.514684 5.552904 7.612935 6.804257 7.744572 38 H 6.945524 5.268788 7.798539 6.343968 7.541467 39 H 8.815687 7.029231 9.702188 8.105276 9.391211 40 H 11.151695 10.242963 12.388790 11.574245 12.588355 41 H 11.226538 9.500004 12.161287 10.580471 11.872503 42 H 9.177984 8.508231 10.291301 9.696864 10.532881 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617019 8.136656 10.323279 8.954065 10.023364 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344782 3.257870 0.000000 34 H 9.981578 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499027 4.713879 4.530876 1.776339 37 H 9.054157 2.476453 4.852336 4.878295 1.774386 38 H 8.708012 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309260 4.529279 4.583337 3.537613 40 H 13.946085 4.494157 6.149471 4.651480 6.451208 41 H 13.017697 5.796714 6.603376 6.120599 5.557136 42 H 11.802739 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666350 5.387864 5.922140 44 H 10.998669 6.969316 4.764617 5.189277 7.117451 45 H 4.581838 6.841828 5.922681 7.089256 6.698157 46 H 4.598653 5.572172 4.465172 5.997061 3.825568 47 H 2.674798 8.955086 7.710589 9.129081 8.192166 48 H 2.675887 8.048519 6.678390 8.332648 6.087616 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593359 6.664917 8.344932 9.350635 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000844 6.729488 7.468061 9.319552 11.188584 46 H 5.531489 4.937796 4.364783 6.013024 9.487895 47 H 9.734446 8.528151 8.826489 10.758995 13.290940 48 H 7.849074 7.215554 6.434509 8.081297 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664046 9.217037 2.261046 10.089198 0.000000 46 H 8.481993 7.961285 4.792174 7.392923 4.297025 47 H 13.211953 11.101059 4.708317 11.248206 2.453833 48 H 10.525197 10.105705 6.344599 8.925488 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797550658 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 2417 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 3.71D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000457 -0.000002392 -0.000001635 2 9 0.000000340 -0.000001751 -0.000000309 3 9 -0.000000197 0.000001085 0.000000229 4 8 -0.000000238 0.000001137 0.000000491 5 7 -0.000000037 -0.000000661 0.000002363 6 7 0.000000007 -0.000000222 -0.000001108 7 7 -0.000000126 0.000000325 0.000002894 8 7 -0.000000065 -0.000000829 0.000004279 9 7 -0.000000328 0.000001766 -0.000000461 10 6 -0.000000030 0.000000059 0.000000151 11 6 0.000000100 -0.000000288 -0.000001228 12 6 0.000000164 -0.000001038 0.000001078 13 6 -0.000000056 0.000000330 0.000000164 14 6 -0.000000065 0.000000841 -0.000002130 15 6 0.000000232 -0.000000791 -0.000001318 16 6 0.000000100 -0.000000557 -0.000000170 17 6 -0.000000260 0.000001513 0.000000469 18 6 0.000000214 -0.000000906 -0.000001366 19 6 0.000000056 -0.000000357 -0.000000073 20 6 -0.000000340 0.000001788 0.000000449 21 6 0.000000163 -0.000001415 0.000003099 22 6 0.000000433 -0.000002143 -0.000001483 23 6 -0.000000171 0.000000832 0.000000242 24 6 0.000000135 -0.000000349 -0.000001102 25 6 -0.000000068 0.000000178 0.000003909 26 6 0.000000184 -0.000001020 -0.000001323 27 6 -0.000000145 0.000000851 -0.000000690 28 6 0.000000129 -0.000000468 -0.000001140 29 6 -0.000000252 0.000001419 -0.000000569 30 6 -0.000000128 0.000000759 -0.000000784 31 6 -0.000000164 0.000001353 -0.000000626 32 1 0.000000239 -0.000001023 -0.000001525 33 1 0.000000149 -0.000001101 0.000001095 34 1 0.000000326 -0.000001858 0.000000756 35 1 -0.000000235 0.000001534 -0.000001837 36 1 -0.000000137 0.000001187 -0.000002107 37 1 0.000000005 0.000000530 -0.000003087 38 1 -0.000000248 0.000001175 0.000001389 39 1 -0.000000431 0.000002236 0.000000606 40 1 0.000000208 -0.000001087 -0.000000264 41 1 -0.000000516 0.000002714 0.000000650 42 1 0.000000328 -0.000002233 0.000002762 43 1 0.000000599 -0.000002896 -0.000001669 44 1 -0.000000335 0.000000974 0.000004693 45 1 0.000000414 -0.000001972 -0.000001642 46 1 -0.000000230 0.000001384 -0.000000538 47 1 0.000000238 -0.000000994 -0.000001341 48 1 -0.000000419 0.000002381 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004693 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000023 Search for a local minimum. Step number 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= -5.46D-11 DEPred=-4.16D-11 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.47D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= 1 0 1 1 -1 0 Eigenvalues --- 0.00063 0.00202 0.00280 0.00346 0.00524 Eigenvalues --- 0.00584 0.00975 0.01310 0.01472 0.01499 Eigenvalues --- 0.01799 0.01934 0.01966 0.02056 0.02064 Eigenvalues --- 0.02125 0.02134 0.02162 0.02164 0.02177 Eigenvalues --- 0.02180 0.02193 0.02202 0.02222 0.02232 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02470 Eigenvalues --- 0.02506 0.02677 0.02802 0.02912 0.03896 Eigenvalues --- 0.04853 0.04960 0.05451 0.05601 0.05686 Eigenvalues --- 0.05756 0.05839 0.06282 0.06625 0.06958 Eigenvalues --- 0.07409 0.08196 0.08486 0.09328 0.12415 Eigenvalues --- 0.14665 0.14714 0.15763 0.15968 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16066 0.16081 0.16159 0.16848 0.17378 Eigenvalues --- 0.17798 0.18865 0.19920 0.21958 0.22276 Eigenvalues --- 0.22724 0.22971 0.23387 0.23925 0.24106 Eigenvalues --- 0.24378 0.24663 0.24855 0.24896 0.25023 Eigenvalues --- 0.25072 0.25798 0.25867 0.26310 0.26801 Eigenvalues --- 0.27883 0.28426 0.29373 0.29641 0.30980 Eigenvalues --- 0.32592 0.32808 0.34362 0.34438 0.34490 Eigenvalues --- 0.34515 0.34588 0.34840 0.34983 0.35347 Eigenvalues --- 0.35396 0.35424 0.35478 0.35515 0.35551 Eigenvalues --- 0.35569 0.35643 0.35798 0.36045 0.36052 Eigenvalues --- 0.36703 0.41321 0.41928 0.42409 0.42474 Eigenvalues --- 0.42927 0.44484 0.45057 0.45626 0.46356 Eigenvalues --- 0.46687 0.46805 0.47373 0.47501 0.47634 Eigenvalues --- 0.47827 0.48882 0.49467 0.50295 0.52195 Eigenvalues --- 0.53256 0.54227 0.55984 0.56995 0.61262 Eigenvalues --- 0.63636 0.67006 1.26490 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 86 85 84 83 82 81 80 79 78 77 RFO step: Lambda=-9.86636191D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69866 0.30134 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001449 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 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-0.00000 -3.13993 D97 3.14088 0.00000 0.00000 -0.00000 0.00000 3.14088 D98 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D101 -3.13679 -0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01184 D103 0.00421 0.00000 -0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13035 D105 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000097 0.000006 NO RMS Displacement 0.000014 0.000004 NO Predicted change in Energy=-6.369623D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720580 2.572120 2 9 0 -3.568668 -1.110803 1.745510 3 9 0 -7.012475 -1.111380 -1.421993 4 8 0 -0.870879 0.268639 -1.268132 5 7 0 -2.116386 2.042197 0.709470 6 7 0 1.546306 -1.023601 0.239127 7 7 0 -1.807987 2.736018 -0.408228 8 7 0 -3.470240 3.763705 0.716478 9 7 0 8.641686 0.969499 -1.663931 10 6 0 -1.557701 -0.217210 -0.142853 11 6 0 -0.888936 -1.569572 0.262733 12 6 0 -1.426312 0.804077 1.011953 13 6 0 -3.036610 -0.461805 -0.473752 14 6 0 -0.805614 -2.526553 -0.929597 15 6 0 0.475067 -1.390087 0.874456 16 6 0 -3.968622 -0.892785 0.471564 17 6 0 -3.517897 -0.263982 -1.770260 18 6 0 2.648262 -0.974209 1.063728 19 6 0 -5.305124 -1.117980 0.185323 20 6 0 -4.850769 -0.476825 -2.109095 21 6 0 -3.108933 2.666763 1.363158 22 6 0 2.400799 -1.320531 2.369776 23 6 0 -5.723942 -0.900680 -1.119206 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650090 3.756353 -0.359956 26 6 0 5.123696 -0.597658 1.256099 27 6 0 4.007713 -0.131812 -0.833844 28 6 0 6.332100 -0.203622 0.705817 29 6 0 5.211394 0.263932 -1.395414 30 6 0 6.383520 0.231312 -0.627076 31 6 0 7.628239 0.638150 -1.199055 32 1 0 -1.532962 -2.012618 1.028638 33 1 0 -0.366518 1.026407 1.160743 34 1 0 -1.844486 0.412596 1.939198 35 1 0 -0.148427 -2.116416 -1.697680 36 1 0 -1.795874 -2.689928 -1.362442 37 1 0 -0.407189 -3.492153 -0.607343 38 1 0 -1.058948 1.225558 -1.330601 39 1 0 -2.811905 0.059120 -2.526912 40 1 0 -5.991244 -1.450708 0.954939 41 1 0 -5.211340 -0.319930 -3.119402 42 1 0 -3.524143 2.297194 2.290485 43 1 0 3.083840 -1.358025 3.206303 44 1 0 -2.663345 4.517496 -1.128026 45 1 0 5.106095 -0.938907 2.285902 46 1 0 3.096006 -0.108576 -1.420109 47 1 0 7.239277 -0.232778 1.299892 48 1 0 5.250661 0.599812 -2.426257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082412 3.622694 6.201602 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799547 7 N 5.939297 4.747275 6.551098 2.775890 1.351201 8 N 7.163222 4.982913 6.394289 4.786526 2.190105 9 N 9.353918 12.846972 15.793712 9.546557 11.068867 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678901 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976344 4.400749 5.650316 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665473 21 C 5.965227 3.824598 6.104839 4.205183 1.342587 22 C 1.712817 6.005683 10.150417 5.144290 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633728 11.135702 5.195175 6.600198 25 C 7.080876 5.382005 6.622171 4.019268 2.089699 26 C 4.705557 8.721240 12.438759 6.561794 7.725699 27 C 4.975190 8.063067 11.079261 4.914228 6.679276 28 C 6.080284 9.996457 13.543607 7.483477 8.741890 29 C 6.293190 9.425751 12.301022 6.083607 7.828737 30 C 6.768108 10.318744 13.486563 7.282764 8.792841 31 C 8.193124 11.708972 14.746561 8.507428 10.028536 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283198 3.894019 7.443749 2.593844 2.073045 34 H 3.416200 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956296 6.942712 2.528822 5.192427 36 H 4.784365 3.910984 5.450530 3.101230 5.175766 37 H 3.818535 4.604530 7.068347 3.846454 5.940066 38 H 5.212956 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871151 3.451582 6.129382 4.880429 2.132232 43 H 2.447696 6.815490 11.109344 6.189217 6.696121 44 H 8.014977 6.383931 7.119381 4.613604 3.130920 45 H 4.437184 8.693279 12.674303 7.057871 7.970969 46 H 4.904184 7.446038 10.158100 3.987677 6.027434 47 H 6.780323 10.852704 14.535922 8.521784 9.646374 48 H 7.116510 9.905070 12.422609 6.238925 8.135517 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950676 2.254814 0.000000 9 N 7.611734 10.672068 12.655934 0.000000 10 C 3.229711 2.975672 4.499326 10.380243 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574091 2.427959 3.608926 10.418844 1.547212 13 C 4.671930 3.426351 4.411306 11.825724 1.535088 14 C 3.025939 5.382493 7.026887 10.100154 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521374 4.313999 4.689484 12.924717 2.578071 17 C 5.500982 3.711997 4.733751 12.222447 2.548138 18 C 1.377212 5.982524 7.746255 6.865803 4.440609 19 C 6.852291 5.237898 5.242116 14.222898 3.868109 20 C 6.836349 4.740658 5.279377 13.577053 3.844191 21 C 6.045947 2.198878 1.323639 12.252388 3.604398 22 C 2.314734 6.472000 7.940526 7.775841 4.816674 23 C 7.397072 5.391267 5.495943 14.497088 4.333354 24 C 2.453501 6.693219 8.587768 5.395768 5.548774 25 C 6.388787 1.323839 1.353296 11.703465 4.126699 26 C 3.743445 7.869664 9.652379 4.833095 6.836876 27 C 2.829326 6.498305 8.573117 4.834835 5.608797 28 C 4.877909 8.726030 10.574766 3.510856 7.935326 29 C 4.214539 7.507160 9.595794 3.512382 6.900801 30 C 5.071859 8.568677 10.553649 2.592162 7.968603 31 C 6.466815 9.698908 11.688225 1.163175 9.285941 32 H 3.329169 4.968880 6.100525 10.939214 2.143943 33 H 2.951407 2.731716 4.162122 9.440856 2.159829 34 H 4.055906 3.303034 3.920211 11.101914 2.194045 35 H 2.795994 5.288000 7.172059 9.316120 2.830288 36 H 4.063475 5.509225 6.983894 11.064581 2.767392 37 H 3.259816 6.386862 7.986380 10.144203 3.502097 38 H 3.782870 1.921801 4.055496 9.709736 1.934187 39 H 5.274207 3.558435 4.967588 11.522078 2.707974 40 H 7.583499 6.073429 5.796760 15.061159 4.731064 41 H 7.578961 5.317151 5.866982 13.988830 4.713754 42 H 6.398843 3.228127 2.151990 12.861087 4.013757 43 H 3.358569 7.331848 8.682587 7.747657 5.836284 44 H 7.091828 2.103190 2.149762 11.860826 4.960892 45 H 4.107136 8.280576 9.906118 5.634145 7.129227 46 H 2.447837 5.758886 7.916763 5.654756 4.827025 47 H 5.844703 9.673904 11.445785 3.492344 8.914515 48 H 4.843757 7.645935 9.794953 3.495262 7.227396 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530078 24 C 4.940442 5.564983 7.047596 5.331953 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702766 8.342748 6.607165 4.731104 27 C 5.219848 5.814765 7.061236 5.376995 4.120817 28 C 7.362439 7.829569 9.446205 7.682289 5.978376 29 C 6.582189 7.081407 8.331010 6.648923 5.506440 30 C 7.544770 8.000497 9.446839 7.705906 6.308196 31 C 8.919256 9.322070 10.745929 9.012094 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935831 6.405299 5.620931 43 H 4.948970 5.461806 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358565 6.879919 8.610864 6.914359 4.862321 46 H 4.565767 5.215287 6.215251 4.616260 3.711686 47 H 8.302443 8.732148 10.430347 8.657500 6.875674 48 H 7.044966 7.512988 8.580103 6.978009 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309852 6.818477 4.531537 4.997267 22 C 6.660007 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803909 1.470274 9.269671 9.172503 25 C 4.903512 4.348004 7.244144 5.577245 5.081562 26 C 9.130873 9.162276 2.511289 10.496551 10.527539 27 C 8.118195 7.584797 2.481637 9.420200 8.956451 28 C 10.326408 10.156626 3.780552 11.684689 11.534945 29 C 9.439083 8.753269 3.761651 10.724065 10.114603 30 C 10.470790 9.979490 4.273669 11.794277 11.353726 31 C 11.816172 11.197163 5.702637 13.125258 12.561727 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619499 5.471716 5.749787 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297476 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800970 7.092643 4.389420 5.367627 43 H 7.578421 8.339426 2.219836 8.919566 9.591037 44 H 5.790818 4.899516 7.948319 6.361012 5.539907 45 H 9.254428 9.554120 2.745160 10.622523 10.893515 46 H 7.355432 6.624987 2.668190 8.612508 7.985082 47 H 11.257830 11.186760 4.656492 12.624890 12.563836 48 H 9.778568 8.835387 4.629256 11.008894 10.163593 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072183 8.852157 0.000000 24 C 7.805599 2.539339 9.806887 0.000000 25 C 2.089705 7.664050 5.631428 7.930237 0.000000 26 C 8.856867 3.029355 11.108787 1.403345 9.055429 27 C 7.956475 3.776031 9.766151 1.402929 7.724554 28 C 9.889607 4.412638 12.213302 2.425529 9.874058 29 C 9.089068 4.958491 11.000644 2.426026 8.664416 30 C 9.999956 5.220288 12.170219 2.803608 9.700689 31 C 11.223506 6.625641 13.440800 4.232594 10.773640 32 H 4.948959 4.213325 4.838797 5.688319 6.037979 33 H 3.201965 3.824647 6.133011 4.641720 3.870379 34 H 2.648002 4.605602 5.111624 6.043723 4.137127 35 H 6.404071 4.865819 5.735766 4.895351 6.522058 36 H 6.152003 5.780723 4.323226 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357810 7.591617 38 H 3.679109 5.669675 5.131057 5.619081 3.143056 39 H 4.692619 7.283768 3.373841 7.427696 4.288521 40 H 5.042611 8.511468 2.162420 9.983786 6.325010 41 H 5.782196 9.438058 2.144950 9.846251 5.548930 42 H 1.081164 6.942561 5.166382 8.195493 3.149278 43 H 7.612263 1.080614 9.823249 2.949017 8.470715 44 H 3.135245 8.483085 6.222858 8.493052 1.081409 45 H 9.018814 2.733368 11.352794 2.164893 9.444810 46 H 7.345090 4.039230 8.860556 2.146571 7.005656 47 H 10.746944 5.073335 13.203907 3.408825 10.792027 48 H 9.408228 5.900116 11.153554 3.409494 8.755296 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076873 7.519644 8.393288 33 H 5.726180 4.945073 6.825791 6.182913 7.027907 34 H 7.074094 6.498799 8.292016 7.805587 8.620830 35 H 6.231109 4.685976 7.171668 5.872402 7.023130 36 H 7.688615 6.364354 8.747764 7.604484 8.716472 37 H 6.514692 5.552888 7.612940 6.804242 7.744567 38 H 6.945518 5.268802 7.798535 6.343982 7.541472 39 H 8.815685 7.029234 9.702186 8.105280 9.391212 40 H 11.151694 10.242968 12.388789 11.574249 12.588357 41 H 11.226536 9.500006 12.161285 10.580473 11.872503 42 H 9.177976 8.508252 10.291297 9.696887 10.532892 43 H 2.922749 4.322028 4.258670 5.322878 5.301761 44 H 9.617009 8.136684 10.323274 8.954095 10.023377 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344791 3.257870 0.000000 34 H 9.981585 2.609182 1.779648 0.000000 35 H 8.265156 3.059497 4.253879 4.743353 0.000000 36 H 9.995835 2.499026 4.713880 4.530876 1.776339 37 H 9.054151 2.476453 4.852336 4.878295 1.774386 38 H 8.708018 4.034412 2.593437 3.459705 3.483187 39 H 10.540166 4.309261 4.529279 4.583338 3.537612 40 H 13.946087 4.494158 6.149471 4.651480 6.451206 41 H 13.017698 5.796714 6.603375 6.120599 5.557135 42 H 11.802752 4.912386 3.586337 2.548795 6.839654 43 H 6.636524 5.146414 4.666348 5.387862 5.922141 44 H 10.998685 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841831 5.922663 7.089242 6.698168 46 H 4.598653 5.572170 4.465205 5.997085 3.825548 47 H 2.674798 8.955087 7.710579 9.129073 8.192174 48 H 2.675887 8.048517 6.678417 8.332668 6.087600 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185356 4.509750 5.359437 4.681564 43 H 6.816084 5.593360 6.664914 8.344930 9.350635 44 H 7.263223 8.337615 3.667694 4.675048 7.143747 45 H 8.000854 6.729505 7.468049 9.319548 11.188581 46 H 5.531473 4.937769 4.364810 6.013032 9.487902 47 H 9.734452 8.528160 8.826481 10.758992 13.290938 48 H 7.849060 7.215531 6.434530 8.081303 11.917111 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818810 4.166165 9.291840 0.000000 45 H 11.664044 9.217016 2.261043 10.089174 0.000000 46 H 8.481997 7.961319 4.792176 7.392968 4.297025 47 H 13.211950 11.101047 4.708316 11.248191 2.453833 48 H 10.525200 10.105738 6.344601 8.925533 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796472404 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 441. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 3501 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 441. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1625 721. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000471 -0.000002383 -0.000001683 2 9 0.000000324 -0.000001738 -0.000000384 3 9 -0.000000206 0.000001083 0.000000232 4 8 -0.000000219 0.000001145 0.000000456 5 7 0.000000150 -0.000000808 0.000002249 6 7 0.000000107 -0.000000193 -0.000001113 7 7 -0.000000208 0.000000309 0.000002984 8 7 0.000000007 -0.000000671 0.000004044 9 7 -0.000000272 0.000001804 -0.000000483 10 6 0.000000005 0.000000077 0.000000170 11 6 0.000000119 -0.000000286 -0.000001200 12 6 0.000000129 -0.000000956 0.000001059 13 6 -0.000000064 0.000000330 0.000000150 14 6 -0.000000076 0.000000804 -0.000002124 15 6 0.000000156 -0.000000823 -0.000001239 16 6 0.000000088 -0.000000602 0.000000003 17 6 -0.000000311 0.000001516 0.000000394 18 6 0.000000202 -0.000000935 -0.000001256 19 6 0.000000086 -0.000000349 -0.000000052 20 6 -0.000000355 0.000001779 0.000000462 21 6 0.000000179 -0.000001403 0.000003065 22 6 0.000000468 -0.000002118 -0.000001560 23 6 -0.000000145 0.000000854 0.000000165 24 6 0.000000077 -0.000000358 -0.000001129 25 6 -0.000000196 0.000000202 0.000004056 26 6 0.000000243 -0.000001031 -0.000001334 27 6 -0.000000120 0.000000883 -0.000000702 28 6 0.000000145 -0.000000480 -0.000001187 29 6 -0.000000241 0.000001437 -0.000000525 30 6 -0.000000101 0.000000765 -0.000000786 31 6 -0.000000303 0.000001293 -0.000000565 32 1 0.000000230 -0.000001019 -0.000001531 33 1 0.000000158 -0.000001112 0.000001095 34 1 0.000000309 -0.000001882 0.000000777 35 1 -0.000000215 0.000001554 -0.000001859 36 1 -0.000000154 0.000001187 -0.000002114 37 1 0.000000003 0.000000531 -0.000003083 38 1 -0.000000256 0.000001177 0.000001399 39 1 -0.000000420 0.000002235 0.000000611 40 1 0.000000199 -0.000001088 -0.000000257 41 1 -0.000000507 0.000002710 0.000000667 42 1 0.000000285 -0.000002267 0.000002854 43 1 0.000000575 -0.000002896 -0.000001698 44 1 -0.000000327 0.000000928 0.000004731 45 1 0.000000415 -0.000001991 -0.000001642 46 1 -0.000000229 0.000001400 -0.000000532 47 1 0.000000218 -0.000001009 -0.000001354 48 1 -0.000000424 0.000002397 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004731 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000020 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= 1.36D-12 DEPred=-6.37D-12 R=-2.14D-01 Trust test=-2.14D-01 RLast= 4.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 1 0 1 1 -1 0 Eigenvalues --- 0.00071 0.00238 0.00274 0.00350 0.00511 Eigenvalues --- 0.00563 0.00973 0.01306 0.01476 0.01496 Eigenvalues --- 0.01800 0.01916 0.01962 0.02054 0.02064 Eigenvalues --- 0.02125 0.02134 0.02158 0.02164 0.02177 Eigenvalues --- 0.02179 0.02192 0.02202 0.02220 0.02232 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02467 Eigenvalues --- 0.02506 0.02678 0.02788 0.02917 0.03882 Eigenvalues --- 0.04802 0.04954 0.05451 0.05599 0.05684 Eigenvalues --- 0.05732 0.05843 0.06274 0.06627 0.06951 Eigenvalues --- 0.07398 0.08136 0.08478 0.09321 0.12279 Eigenvalues --- 0.14309 0.14685 0.15738 0.15967 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16009 0.16012 Eigenvalues --- 0.16060 0.16076 0.16147 0.16827 0.17388 Eigenvalues --- 0.17773 0.18860 0.19964 0.21959 0.22237 Eigenvalues --- 0.22705 0.22818 0.23379 0.23807 0.24113 Eigenvalues --- 0.24314 0.24667 0.24849 0.24901 0.25023 Eigenvalues --- 0.25072 0.25792 0.25865 0.26258 0.26778 Eigenvalues --- 0.27858 0.28393 0.29374 0.29629 0.30905 Eigenvalues --- 0.32579 0.32812 0.34282 0.34437 0.34486 Eigenvalues --- 0.34512 0.34557 0.34828 0.34944 0.35269 Eigenvalues --- 0.35395 0.35421 0.35477 0.35521 0.35545 Eigenvalues --- 0.35571 0.35641 0.35763 0.36041 0.36053 Eigenvalues --- 0.36601 0.41295 0.41910 0.42344 0.42405 Eigenvalues --- 0.42926 0.44238 0.45056 0.45635 0.46354 Eigenvalues --- 0.46692 0.46736 0.47349 0.47495 0.47612 Eigenvalues --- 0.47748 0.48841 0.49460 0.50242 0.52150 Eigenvalues --- 0.53258 0.54122 0.55952 0.56973 0.61220 Eigenvalues --- 0.63585 0.67068 1.26343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 87 86 85 84 83 82 81 80 79 78 RFO step: Lambda=-6.30635187D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54913 0.45087 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 0.00000 1.97153 A17 1.85482 0.00000 -0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 -0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 0.00000 -0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 -0.00000 0.00000 0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 -0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 -0.00000 0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 0.00000 1.99994 A46 2.07635 -0.00000 -0.00000 0.00000 0.00000 2.07635 A47 2.20689 0.00000 -0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 -0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 0.00000 2.11082 A50 2.12342 -0.00000 -0.00000 0.00000 -0.00000 2.12342 A51 2.06707 0.00000 -0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 -0.00000 0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 -0.00000 0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 0.00000 2.07227 A72 2.10997 0.00000 -0.00000 0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A75 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 -0.00000 -0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 -0.00000 0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 0.00000 0.00000 0.00660 D2 3.12111 -0.00000 -0.00000 0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 -0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 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3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000006 0.000004 NO Predicted change in Energy=-2.264290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720580 2.572122 2 9 0 -3.568668 -1.110801 1.745511 3 9 0 -7.012475 -1.111381 -1.421992 4 8 0 -0.870879 0.268637 -1.268132 5 7 0 -2.116385 2.042198 0.709467 6 7 0 1.546305 -1.023601 0.239128 7 7 0 -1.807986 2.736017 -0.408231 8 7 0 -3.470238 3.763706 0.716473 9 7 0 8.641684 0.969503 -1.663931 10 6 0 -1.557701 -0.217210 -0.142852 11 6 0 -0.888936 -1.569573 0.262735 12 6 0 -1.426312 0.804077 1.011952 13 6 0 -3.036610 -0.461806 -0.473752 14 6 0 -0.805615 -2.526555 -0.929595 15 6 0 0.475067 -1.390087 0.874457 16 6 0 -3.968622 -0.892784 0.471565 17 6 0 -3.517896 -0.263984 -1.770260 18 6 0 2.648262 -0.974209 1.063728 19 6 0 -5.305124 -1.117980 0.185324 20 6 0 -4.850769 -0.476827 -2.109095 21 6 0 -3.108933 2.666764 1.363154 22 6 0 2.400799 -1.320531 2.369777 23 6 0 -5.723942 -0.900681 -1.119206 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650088 3.756352 -0.359961 26 6 0 5.123698 -0.597669 1.256096 27 6 0 4.007711 -0.131800 -0.833840 28 6 0 6.332102 -0.203632 0.705814 29 6 0 5.211391 0.263944 -1.395410 30 6 0 6.383519 0.231314 -0.627075 31 6 0 7.628238 0.638153 -1.199055 32 1 0 -1.532962 -2.012618 1.028640 33 1 0 -0.366518 1.026407 1.160742 34 1 0 -1.844487 0.412598 1.939197 35 1 0 -0.148428 -2.116419 -1.697678 36 1 0 -1.795875 -2.689930 -1.362439 37 1 0 -0.407190 -3.492155 -0.607339 38 1 0 -1.058947 1.225556 -1.330602 39 1 0 -2.811905 0.059117 -2.526912 40 1 0 -5.991244 -1.450707 0.954940 41 1 0 -5.211340 -0.319933 -3.119402 42 1 0 -3.524143 2.297197 2.290481 43 1 0 3.083841 -1.358024 3.206303 44 1 0 -2.663342 4.517495 -1.128032 45 1 0 5.106099 -0.938927 2.285895 46 1 0 3.096001 -0.108557 -1.420102 47 1 0 7.239280 -0.232796 1.299886 48 1 0 5.250656 0.599833 -2.426250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082413 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128017 4.799546 7 N 5.939298 4.747275 6.551099 2.775889 1.351201 8 N 7.163224 4.982914 6.394290 4.786526 2.190105 9 N 9.353918 12.846971 15.793711 9.546556 11.068864 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678902 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976344 4.400749 5.650316 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965229 3.824599 6.104839 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144290 5.871075 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633728 11.135702 5.195174 6.600197 25 C 7.080877 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721242 12.438759 6.561796 7.725704 27 C 4.975189 8.063065 11.079259 4.914224 6.679268 28 C 6.080284 9.996458 13.543607 7.483477 8.741893 29 C 6.293190 9.425749 12.301021 6.083603 7.828729 30 C 6.768107 10.318744 13.486562 7.282763 8.792838 31 C 8.193124 11.708972 14.746560 8.507426 10.028533 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283199 3.894019 7.443749 2.593844 2.073045 34 H 3.416202 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956295 6.942712 2.528822 5.192427 36 H 4.784364 3.910984 5.450530 3.101230 5.175766 37 H 3.818534 4.604530 7.068347 3.846455 5.940066 38 H 5.212957 4.606489 6.396415 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858822 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871153 3.451583 6.129381 4.880429 2.132232 43 H 2.447696 6.815490 11.109344 6.189217 6.696122 44 H 8.014978 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693281 12.674304 7.057874 7.970979 46 H 4.904184 7.446034 10.158098 3.987670 6.027419 47 H 6.780323 10.852706 14.535922 8.521786 9.646381 48 H 7.116509 9.905067 12.422607 6.238920 8.135504 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950675 2.254814 0.000000 9 N 7.611734 10.672064 12.655930 0.000000 10 C 3.229711 2.975672 4.499326 10.380242 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574090 2.427959 3.608926 10.418842 1.547212 13 C 4.671930 3.426351 4.411306 11.825723 1.535088 14 C 3.025939 5.382493 7.026887 10.100155 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689485 12.924716 2.578071 17 C 5.500981 3.711998 4.733751 12.222446 2.548138 18 C 1.377212 5.982523 7.746255 6.865803 4.440609 19 C 6.852291 5.237899 5.242117 14.222897 3.868109 20 C 6.836349 4.740658 5.279377 13.577052 3.844191 21 C 6.045947 2.198878 1.323639 12.252385 3.604398 22 C 2.314734 6.472000 7.940527 7.775841 4.816674 23 C 7.397072 5.391268 5.495944 14.497087 4.333354 24 C 2.453501 6.693218 8.587767 5.395767 5.548773 25 C 6.388786 1.323839 1.353296 11.703460 4.126699 26 C 3.743445 7.869668 9.652384 4.833095 6.836878 27 C 2.829326 6.498295 8.573107 4.834835 5.608794 28 C 4.877909 8.726033 10.574770 3.510855 7.935327 29 C 4.214539 7.507151 9.595784 3.512382 6.900798 30 C 5.071859 8.568674 10.553646 2.592162 7.968602 31 C 6.466815 9.698904 11.688220 1.163175 9.285940 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951407 2.731716 4.162122 9.440854 2.159829 34 H 4.055906 3.303034 3.920211 11.101912 2.194045 35 H 2.795995 5.288000 7.172058 9.316122 2.830288 36 H 4.063475 5.509225 6.983894 11.064582 2.767392 37 H 3.259817 6.386861 7.986380 10.144205 3.502097 38 H 3.782869 1.921801 4.055495 9.709733 1.934187 39 H 5.274206 3.558435 4.967588 11.522076 2.707974 40 H 7.583499 6.073430 5.796762 15.061158 4.731064 41 H 7.578960 5.317152 5.866982 13.988828 4.713754 42 H 6.398843 3.228127 2.151990 12.861084 4.013757 43 H 3.358569 7.331848 8.682587 7.747657 5.836284 44 H 7.091826 2.103190 2.149762 11.860820 4.960892 45 H 4.107135 8.280585 9.906130 5.634145 7.129230 46 H 2.447838 5.758869 7.916747 5.654756 4.827020 47 H 5.844702 9.673910 11.445793 3.492344 8.914517 48 H 4.843758 7.645921 9.794937 3.495262 7.227392 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446025 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530078 24 C 4.940442 5.564982 7.047595 5.331953 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702770 8.342749 6.607162 4.731103 27 C 5.219848 5.814759 7.061234 5.376999 4.120817 28 C 7.362439 7.829571 9.446206 7.682287 5.978375 29 C 6.582189 7.081401 8.331008 6.648927 5.506440 30 C 7.544770 8.000495 9.446838 7.705907 6.308196 31 C 8.919256 9.322068 10.745928 9.012095 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935831 6.405299 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358564 6.879927 8.610866 6.914354 4.862320 46 H 4.565768 5.215277 6.215247 4.616267 3.711687 47 H 8.302443 8.732153 10.430348 8.657497 6.875674 48 H 7.044966 7.512979 8.580100 6.978015 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309852 6.818477 4.531538 4.997267 22 C 6.660008 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803908 1.470274 9.269671 9.172502 25 C 4.903513 4.348004 7.244143 5.577246 5.081563 26 C 9.130874 9.162277 2.511289 10.496552 10.527540 27 C 8.118193 7.584795 2.481637 9.420199 8.956449 28 C 10.326409 10.156626 3.780552 11.684690 11.534945 29 C 9.439081 8.753267 3.761651 10.724063 10.114601 30 C 10.470789 9.979489 4.273669 11.794277 11.353725 31 C 11.816171 11.197162 5.702636 13.125257 12.561726 32 H 2.738028 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493002 3.619499 5.471716 5.749787 34 H 2.893081 4.125304 4.782726 4.170702 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363648 3.002813 5.346058 4.145048 3.845477 37 H 4.539225 4.631411 4.297476 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081360 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698918 4.800969 7.092644 4.389421 5.367626 43 H 7.578421 8.339427 2.219836 8.919567 9.591037 44 H 5.790819 4.899516 7.948318 6.361013 5.539907 45 H 9.254430 9.554121 2.745159 10.622525 10.893516 46 H 7.355428 6.624984 2.668190 8.612505 7.985080 47 H 11.257831 11.186761 4.656492 12.624891 12.563837 48 H 9.778565 8.835384 4.629256 11.008892 10.163591 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805598 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631429 7.930235 0.000000 26 C 8.856872 3.029355 11.108787 1.403345 9.055434 27 C 7.956467 3.776031 9.766149 1.402929 7.724544 28 C 9.889611 4.412638 12.213303 2.425529 9.874061 29 C 9.089060 4.958490 11.000643 2.426026 8.664405 30 C 9.999953 5.220288 12.170218 2.803608 9.700685 31 C 11.223502 6.625641 13.440799 4.232594 10.773635 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641719 3.870379 34 H 2.648002 4.605604 5.111624 6.043723 4.137127 35 H 6.404071 4.865818 5.735766 4.895351 6.522058 36 H 6.152003 5.780723 4.323226 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357810 7.591617 38 H 3.679109 5.669675 5.131057 5.619080 3.143056 39 H 4.692618 7.283768 3.373841 7.427695 4.288521 40 H 5.042611 8.511469 2.162420 9.983786 6.325011 41 H 5.782196 9.438059 2.144950 9.846250 5.548931 42 H 1.081164 6.942563 5.166382 8.195492 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470715 44 H 3.135245 8.483085 6.222859 8.493050 1.081409 45 H 9.018825 2.733369 11.352795 2.164893 9.444821 46 H 7.345075 4.039229 8.860553 2.146571 7.005638 47 H 10.746951 5.073335 13.203908 3.408825 10.792034 48 H 9.408215 5.900115 11.153551 3.409494 8.755279 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393288 33 H 5.726184 4.945066 6.825794 6.182907 7.027906 34 H 7.074098 6.498794 8.292019 7.805582 8.620829 35 H 6.231106 4.685981 7.171666 5.872406 7.023131 36 H 7.688612 6.364358 8.747763 7.604487 8.716473 37 H 6.514688 5.552894 7.612937 6.804248 7.744568 38 H 6.945520 5.268796 7.798537 6.343976 7.541469 39 H 8.815685 7.029232 9.702186 8.105278 9.391211 40 H 11.151695 10.242966 12.388790 11.574248 12.588357 41 H 11.226537 9.500004 12.161285 10.580472 11.872502 42 H 9.177982 8.508245 10.291301 9.696879 10.532890 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617014 8.136672 10.323277 8.954083 10.023372 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344789 3.257869 0.000000 34 H 9.981584 2.609182 1.779648 0.000000 35 H 8.265157 3.059497 4.253879 4.743354 0.000000 36 H 9.995836 2.499026 4.713880 4.530876 1.776339 37 H 9.054152 2.476453 4.852336 4.878295 1.774386 38 H 8.708015 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583337 3.537612 40 H 13.946086 4.494158 6.149471 4.651480 6.451206 41 H 13.017697 5.796715 6.603375 6.120599 5.557134 42 H 11.802749 4.912387 3.586337 2.548795 6.839654 43 H 6.636524 5.146414 4.666348 5.387863 5.922141 44 H 10.998679 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841829 5.922672 7.089250 6.698163 46 H 4.598652 5.572171 4.465192 5.997076 3.825556 47 H 2.674798 8.955086 7.710585 9.129078 8.192170 48 H 2.675887 8.048518 6.678407 8.332661 6.087606 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185356 4.509750 5.359437 4.681564 43 H 6.816084 5.593360 6.664914 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143748 45 H 8.000849 6.729497 7.468054 9.319549 11.188583 46 H 5.531479 4.937780 4.364798 6.013028 9.487899 47 H 9.734449 8.528155 8.826485 10.758993 13.290939 48 H 7.849066 7.215540 6.434521 8.081299 11.917109 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818810 4.166165 9.291840 0.000000 45 H 11.664045 9.217027 2.261044 10.089185 0.000000 46 H 8.481994 7.961306 4.792175 7.392949 4.297025 47 H 13.211951 11.101055 4.708316 11.248198 2.453833 48 H 10.525198 10.105726 6.344600 8.925514 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796821066 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 587. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 587. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3516 813. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.61D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000002364 -0.000001669 2 9 0.000000325 -0.000001738 -0.000000389 3 9 -0.000000178 0.000001087 0.000000239 4 8 -0.000000224 0.000001132 0.000000453 5 7 0.000000262 -0.000000819 0.000002131 6 7 0.000000139 -0.000000180 -0.000001119 7 7 -0.000000257 0.000000308 0.000003040 8 7 0.000000014 -0.000000606 0.000003952 9 7 -0.000000286 0.000001796 -0.000000478 10 6 0.000000037 0.000000093 0.000000169 11 6 0.000000131 -0.000000291 -0.000001201 12 6 0.000000103 -0.000000925 0.000001073 13 6 -0.000000030 0.000000333 0.000000159 14 6 -0.000000076 0.000000798 -0.000002119 15 6 0.000000117 -0.000000847 -0.000001239 16 6 0.000000070 -0.000000622 0.000000057 17 6 -0.000000352 0.000001520 0.000000335 18 6 0.000000255 -0.000000921 -0.000001199 19 6 0.000000067 -0.000000348 -0.000000080 20 6 -0.000000356 0.000001776 0.000000482 21 6 0.000000152 -0.000001422 0.000003113 22 6 0.000000468 -0.000002123 -0.000001623 23 6 -0.000000152 0.000000856 0.000000154 24 6 0.000000037 -0.000000358 -0.000001147 25 6 -0.000000194 0.000000175 0.000004097 26 6 0.000000168 -0.000001033 -0.000001339 27 6 -0.000000131 0.000000854 -0.000000645 28 6 0.000000144 -0.000000508 -0.000001060 29 6 -0.000000376 0.000001419 -0.000000592 30 6 -0.000000160 0.000000742 -0.000000761 31 6 -0.000000097 0.000001362 -0.000000658 32 1 0.000000219 -0.000001017 -0.000001530 33 1 0.000000154 -0.000001117 0.000001092 34 1 0.000000306 -0.000001890 0.000000786 35 1 -0.000000209 0.000001560 -0.000001866 36 1 -0.000000163 0.000001187 -0.000002116 37 1 0.000000004 0.000000533 -0.000003082 38 1 -0.000000262 0.000001182 0.000001402 39 1 -0.000000412 0.000002237 0.000000613 40 1 0.000000204 -0.000001088 -0.000000256 41 1 -0.000000501 0.000002710 0.000000676 42 1 0.000000266 -0.000002284 0.000002898 43 1 0.000000563 -0.000002898 -0.000001707 44 1 -0.000000327 0.000000920 0.000004739 45 1 0.000000422 -0.000001968 -0.000001640 46 1 -0.000000209 0.000001385 -0.000000538 47 1 0.000000245 -0.000000986 -0.000001346 48 1 -0.000000401 0.000002388 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004739 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000166 RMS 0.000000030 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= -3.27D-11 DEPred=-2.26D-12 R= 1.45D+01 Trust test= 1.45D+01 RLast= 2.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00064 0.00210 0.00277 0.00345 0.00524 Eigenvalues --- 0.00579 0.00974 0.01310 0.01473 0.01498 Eigenvalues --- 0.01799 0.01931 0.01964 0.02055 0.02064 Eigenvalues --- 0.02125 0.02134 0.02162 0.02164 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02221 0.02232 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02469 Eigenvalues --- 0.02506 0.02679 0.02798 0.02914 0.03892 Eigenvalues --- 0.04833 0.04958 0.05451 0.05601 0.05686 Eigenvalues --- 0.05754 0.05839 0.06287 0.06626 0.06961 Eigenvalues --- 0.07412 0.08188 0.08484 0.09326 0.12396 Eigenvalues --- 0.14590 0.14693 0.15762 0.15968 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16013 Eigenvalues --- 0.16064 0.16079 0.16156 0.16839 0.17396 Eigenvalues --- 0.17794 0.18868 0.19944 0.21958 0.22277 Eigenvalues --- 0.22718 0.22926 0.23398 0.23903 0.24108 Eigenvalues --- 0.24350 0.24662 0.24827 0.24901 0.25019 Eigenvalues --- 0.25074 0.25798 0.25866 0.26334 0.26813 Eigenvalues --- 0.27882 0.28429 0.29389 0.29643 0.30960 Eigenvalues --- 0.32591 0.32786 0.34331 0.34438 0.34490 Eigenvalues --- 0.34510 0.34590 0.34829 0.34981 0.35324 Eigenvalues --- 0.35396 0.35422 0.35483 0.35518 0.35546 Eigenvalues --- 0.35570 0.35645 0.35734 0.36043 0.36057 Eigenvalues --- 0.36648 0.41302 0.41870 0.42408 0.42481 Eigenvalues --- 0.42931 0.44413 0.45101 0.45661 0.46358 Eigenvalues --- 0.46691 0.46805 0.47411 0.47497 0.47620 Eigenvalues --- 0.47794 0.48820 0.49471 0.50269 0.52259 Eigenvalues --- 0.53271 0.54144 0.55983 0.57018 0.61361 Eigenvalues --- 0.63627 0.66899 1.26454 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 88 87 86 85 84 83 82 81 80 79 RFO step: Lambda=-7.34088350D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.56793 0.43207 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000299 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 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D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000019 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-9.496380D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572120 2 9 0 -3.568668 -1.110803 1.745511 3 9 0 -7.012476 -1.111379 -1.421990 4 8 0 -0.870879 0.268636 -1.268133 5 7 0 -2.116383 2.042197 0.709467 6 7 0 1.546305 -1.023602 0.239127 7 7 0 -1.807983 2.736016 -0.408231 8 7 0 -3.470234 3.763708 0.716472 9 7 0 8.641682 0.969508 -1.663929 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888937 -1.569574 0.262734 12 6 0 -1.426312 0.804076 1.011952 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805616 -2.526556 -0.929596 15 6 0 0.475067 -1.390089 0.874457 16 6 0 -3.968622 -0.892785 0.471566 17 6 0 -3.517897 -0.263984 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305125 -1.117980 0.185325 20 6 0 -4.850770 -0.476826 -2.109094 21 6 0 -3.108930 2.666765 1.363154 22 6 0 2.400799 -1.320535 2.369776 23 6 0 -5.723943 -0.900679 -1.119205 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650084 3.756353 -0.359961 26 6 0 5.123696 -0.597664 1.256097 27 6 0 4.007711 -0.131804 -0.833841 28 6 0 6.332100 -0.203626 0.705816 29 6 0 5.211390 0.263941 -1.395411 30 6 0 6.383517 0.231317 -0.627075 31 6 0 7.628236 0.638157 -1.199054 32 1 0 -1.532963 -2.012619 1.028639 33 1 0 -0.366517 1.026405 1.160742 34 1 0 -1.844487 0.412597 1.939197 35 1 0 -0.148428 -2.116420 -1.697679 36 1 0 -1.795876 -2.689930 -1.362440 37 1 0 -0.407192 -3.492156 -0.607340 38 1 0 -1.058946 1.225555 -1.330602 39 1 0 -2.811906 0.059117 -2.526912 40 1 0 -5.991244 -1.450707 0.954941 41 1 0 -5.211342 -0.319931 -3.119401 42 1 0 -3.524140 2.297198 2.290481 43 1 0 3.083840 -1.358029 3.206302 44 1 0 -2.663337 4.517495 -1.128032 45 1 0 5.106097 -0.938919 2.285898 46 1 0 3.096002 -0.108564 -1.420104 47 1 0 7.239278 -0.232786 1.299889 48 1 0 5.250656 0.599828 -2.426252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082414 3.622696 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799545 7 N 5.939298 4.747277 6.551099 2.775889 1.351201 8 N 7.163225 4.982917 6.394292 4.786526 2.190105 9 N 9.353918 12.846970 15.793710 9.546555 11.068859 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449358 13 C 5.018248 2.372638 4.138672 2.419706 2.918366 14 C 3.914636 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737842 3.478722 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824601 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144290 5.871075 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600195 25 C 7.080878 5.382008 6.622174 4.019267 2.089699 26 C 4.705557 8.721240 12.438759 6.561795 7.725699 27 C 4.975189 8.063064 11.079259 4.914224 6.679267 28 C 6.080284 9.996456 13.543606 7.483476 8.741888 29 C 6.293190 9.425749 12.301021 6.083603 7.828727 30 C 6.768108 10.318742 13.486562 7.282762 8.792835 31 C 8.193124 11.708970 14.746560 8.507425 10.028529 32 H 2.769298 2.339075 6.069834 3.304185 4.108988 33 H 3.283200 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350448 3.354937 2.059554 35 H 4.380742 4.956295 6.942713 2.528822 5.192427 36 H 4.784364 3.910984 5.450530 3.101230 5.175765 37 H 3.818533 4.604529 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396415 0.977224 2.438638 39 H 6.468247 4.493885 4.498411 2.322931 3.858822 40 H 6.935516 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755336 5.460645 42 H 5.871155 3.451586 6.129382 4.880429 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696122 44 H 8.014979 6.383933 7.119385 4.613603 3.130920 45 H 4.437185 8.693279 12.674304 7.057873 7.970973 46 H 4.904184 7.446034 10.158098 3.987671 6.027421 47 H 6.780323 10.852704 14.535922 8.521784 9.646374 48 H 7.116509 9.905066 12.422607 6.238920 8.135504 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672059 12.655923 0.000000 10 C 3.229710 2.975671 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418839 1.547212 13 C 4.671930 3.426352 4.411307 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100156 2.552973 15 C 1.298271 4.886957 6.492456 8.871568 2.557872 16 C 5.521373 4.314001 4.689487 12.924715 2.578071 17 C 5.500982 3.711998 4.733752 12.222446 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440609 19 C 6.852291 5.237900 5.242119 14.222896 3.868109 20 C 6.836349 4.740659 5.279378 13.577052 3.844191 21 C 6.045945 2.198878 1.323639 12.252379 3.604398 22 C 2.314734 6.471999 7.940527 7.775841 4.816674 23 C 7.397072 5.391269 5.495946 14.497086 4.333354 24 C 2.453501 6.693215 8.587763 5.395768 5.548773 25 C 6.388783 1.323839 1.353296 11.703453 4.126699 26 C 3.743445 7.869663 9.652378 4.833096 6.836876 27 C 2.829326 6.498294 8.573106 4.834835 5.608794 28 C 4.877909 8.726027 10.574763 3.510856 7.935325 29 C 4.214539 7.507149 9.595781 3.512382 6.900798 30 C 5.071859 8.568669 10.553640 2.592162 7.968601 31 C 6.466815 9.698899 11.688214 1.163175 9.285939 32 H 3.329170 4.968880 6.100526 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440851 2.159829 34 H 4.055906 3.303034 3.920211 11.101910 2.194045 35 H 2.795995 5.287999 7.172059 9.316122 2.830288 36 H 4.063476 5.509224 6.983895 11.064583 2.767392 37 H 3.259818 6.386861 7.986380 10.144207 3.502097 38 H 3.782869 1.921800 4.055495 9.709730 1.934187 39 H 5.274207 3.558435 4.967588 11.522076 2.707975 40 H 7.583499 6.073431 5.796765 15.061158 4.731064 41 H 7.578961 5.317152 5.866983 13.988828 4.713754 42 H 6.398842 3.228127 2.151990 12.861079 4.013758 43 H 3.358569 7.331848 8.682588 7.747657 5.836284 44 H 7.091824 2.103190 2.149761 11.860812 4.960892 45 H 4.107135 8.280579 9.906122 5.634145 7.129228 46 H 2.447837 5.758871 7.916748 5.654756 4.827021 47 H 5.844702 9.673902 11.445784 3.492344 8.914515 48 H 4.843758 7.645920 9.794936 3.495262 7.227392 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745081 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530079 24 C 4.940441 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171153 6.702767 8.342748 6.607164 4.731104 27 C 5.219848 5.814759 7.061234 5.376999 4.120817 28 C 7.362439 7.829568 9.446204 7.682289 5.978375 29 C 6.582189 7.081400 8.331008 6.648926 5.506440 30 C 7.544770 8.000493 9.446838 7.705908 6.308196 31 C 8.919256 9.322066 10.745927 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641748 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620932 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358565 6.879922 8.610865 6.914357 4.862321 46 H 4.565767 5.215279 6.215247 4.616265 3.711686 47 H 8.302443 8.732149 10.430347 8.657499 6.875674 48 H 7.044966 7.512979 8.580100 6.978014 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768872 4.309852 6.818475 4.531539 4.997267 22 C 6.660007 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386606 8.652422 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903515 4.348005 7.244141 5.577248 5.081564 26 C 9.130873 9.162277 2.511289 10.496551 10.527540 27 C 8.118193 7.584795 2.481637 9.420199 8.956450 28 C 10.326407 10.156625 3.780552 11.684689 11.534944 29 C 9.439081 8.753267 3.761651 10.724063 10.114601 30 C 10.470788 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197162 5.702637 13.125256 12.561726 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749788 34 H 2.893080 4.125304 4.782725 4.170701 5.120300 35 H 4.560349 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002814 5.346058 4.145049 3.845478 37 H 4.539224 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698920 4.800969 7.092642 4.389422 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790821 4.899517 7.948315 6.361016 5.539909 45 H 9.254429 9.554121 2.745159 10.622523 10.893516 46 H 7.355429 6.624985 2.668190 8.612505 7.985080 47 H 11.257830 11.186760 4.656492 12.624890 12.563836 48 H 9.778564 8.835384 4.629256 11.008892 10.163591 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805595 2.539339 9.806887 0.000000 25 C 2.089705 7.664050 5.631430 7.930231 0.000000 26 C 8.856867 3.029355 11.108787 1.403345 9.055427 27 C 7.956466 3.776031 9.766149 1.402929 7.724542 28 C 9.889605 4.412638 12.213302 2.425530 9.874054 29 C 9.089058 4.958490 11.000643 2.426026 8.664402 30 C 9.999948 5.220288 12.170217 2.803608 9.700679 31 C 11.223497 6.625641 13.440799 4.232594 10.773629 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824647 6.133011 4.641717 3.870379 34 H 2.648003 4.605605 5.111623 6.043722 4.137127 35 H 6.404071 4.865818 5.735767 4.895352 6.522057 36 H 6.152004 5.780723 4.323227 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679108 5.669675 5.131058 5.619079 3.143055 39 H 4.692618 7.283769 3.373841 7.427696 4.288521 40 H 5.042614 8.511469 2.162420 9.983785 6.325013 41 H 5.782196 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942563 5.166383 8.195490 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470715 44 H 3.135245 8.483085 6.222861 8.493046 1.081409 45 H 9.018818 2.733368 11.352794 2.164893 9.444813 46 H 7.345077 4.039229 8.860553 2.146571 7.005640 47 H 10.746943 5.073335 13.203908 3.408825 10.792025 48 H 9.408214 5.900115 11.153551 3.409494 8.755278 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076873 7.519644 8.393289 33 H 5.726180 4.945066 6.825790 6.182906 7.027903 34 H 7.074095 6.498794 8.292016 7.805582 8.620827 35 H 6.231108 4.685980 7.171667 5.872405 7.023131 36 H 7.688614 6.364357 8.747764 7.604487 8.716474 37 H 6.514691 5.552894 7.612940 6.804248 7.744570 38 H 6.945517 5.268796 7.798534 6.343976 7.541467 39 H 8.815685 7.029233 9.702186 8.105278 9.391211 40 H 11.151694 10.242966 12.388789 11.574247 12.588356 41 H 11.226537 9.500005 12.161285 10.580472 11.872503 42 H 9.177977 8.508244 10.291295 9.696877 10.532886 43 H 2.922750 4.322028 4.258670 5.322877 5.301761 44 H 9.617006 8.136671 10.323268 8.954080 10.023366 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344786 3.257869 0.000000 34 H 9.981582 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253879 4.743354 0.000000 36 H 9.995836 2.499026 4.713879 4.530876 1.776339 37 H 9.054154 2.476453 4.852336 4.878295 1.774386 38 H 8.708013 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583337 3.537613 40 H 13.946086 4.494158 6.149471 4.651479 6.451207 41 H 13.017697 5.796714 6.603376 6.120598 5.557136 42 H 11.802744 4.912388 3.586336 2.548796 6.839655 43 H 6.636524 5.146414 4.666348 5.387864 5.922140 44 H 10.998672 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841830 5.922667 7.089246 6.698166 46 H 4.598653 5.572170 4.465195 5.997078 3.825553 47 H 2.674798 8.955087 7.710580 9.129075 8.192172 48 H 2.675887 8.048517 6.678408 8.332661 6.087605 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950459 6.147348 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778150 2.500402 4.299670 42 H 6.418892 7.185358 4.509750 5.359437 4.681566 43 H 6.816084 5.593360 6.664915 8.344931 9.350635 44 H 7.263223 8.337615 3.667693 4.675047 7.143751 45 H 8.000852 6.729502 7.468051 9.319549 11.188582 46 H 5.531477 4.937777 4.364800 6.013029 9.487899 47 H 9.734452 8.528160 8.826481 10.758992 13.290938 48 H 7.849064 7.215539 6.434521 8.081300 11.917109 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606893 0.000000 44 H 5.818811 4.166165 9.291839 0.000000 45 H 11.664045 9.217021 2.261044 10.089176 0.000000 46 H 8.481995 7.961308 4.792176 7.392950 4.297025 47 H 13.211950 11.101048 4.708316 11.248189 2.453833 48 H 10.525198 10.105725 6.344600 8.925513 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796941808 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1273. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000479 -0.000002372 -0.000001638 2 9 0.000000321 -0.000001744 -0.000000363 3 9 -0.000000207 0.000001080 0.000000227 4 8 -0.000000229 0.000001116 0.000000482 5 7 0.000000057 -0.000000706 0.000002304 6 7 0.000000050 -0.000000197 -0.000001147 7 7 -0.000000145 0.000000293 0.000002927 8 7 0.000000015 -0.000000807 0.000004141 9 7 -0.000000284 0.000001792 -0.000000479 10 6 -0.000000013 0.000000064 0.000000136 11 6 0.000000107 -0.000000298 -0.000001220 12 6 0.000000138 -0.000000996 0.000001069 13 6 -0.000000071 0.000000327 0.000000149 14 6 -0.000000080 0.000000821 -0.000002129 15 6 0.000000191 -0.000000816 -0.000001269 16 6 0.000000113 -0.000000574 -0.000000067 17 6 -0.000000276 0.000001511 0.000000440 18 6 0.000000194 -0.000000929 -0.000001266 19 6 0.000000074 -0.000000353 -0.000000063 20 6 -0.000000337 0.000001787 0.000000454 21 6 0.000000127 -0.000001396 0.000003116 22 6 0.000000431 -0.000002144 -0.000001521 23 6 -0.000000162 0.000000844 0.000000210 24 6 0.000000104 -0.000000354 -0.000001108 25 6 -0.000000177 0.000000234 0.000004014 26 6 0.000000281 -0.000001023 -0.000001326 27 6 -0.000000107 0.000000899 -0.000000751 28 6 0.000000141 -0.000000447 -0.000001280 29 6 -0.000000138 0.000001441 -0.000000490 30 6 -0.000000051 0.000000778 -0.000000804 31 6 -0.000000423 0.000001259 -0.000000511 32 1 0.000000242 -0.000001019 -0.000001527 33 1 0.000000167 -0.000001103 0.000001097 34 1 0.000000314 -0.000001869 0.000000769 35 1 -0.000000222 0.000001546 -0.000001851 36 1 -0.000000142 0.000001189 -0.000002106 37 1 0.000000005 0.000000532 -0.000003084 38 1 -0.000000259 0.000001187 0.000001392 39 1 -0.000000422 0.000002235 0.000000610 40 1 0.000000203 -0.000001088 -0.000000258 41 1 -0.000000513 0.000002711 0.000000655 42 1 0.000000323 -0.000002239 0.000002783 43 1 0.000000584 -0.000002897 -0.000001683 44 1 -0.000000325 0.000000948 0.000004708 45 1 0.000000409 -0.000001994 -0.000001637 46 1 -0.000000247 0.000001398 -0.000000536 47 1 0.000000200 -0.000001017 -0.000001349 48 1 -0.000000439 0.000002387 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000206 RMS 0.000000020 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 Trust test= 0.00D+00 RLast= 1.10D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00225 0.00271 0.00349 0.00515 Eigenvalues --- 0.00568 0.00973 0.01307 0.01477 0.01496 Eigenvalues --- 0.01799 0.01918 0.01964 0.02054 0.02064 Eigenvalues --- 0.02125 0.02134 0.02158 0.02164 0.02177 Eigenvalues --- 0.02179 0.02192 0.02202 0.02220 0.02232 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02467 Eigenvalues --- 0.02506 0.02679 0.02787 0.02915 0.03885 Eigenvalues --- 0.04814 0.04957 0.05451 0.05599 0.05684 Eigenvalues --- 0.05738 0.05844 0.06280 0.06626 0.06954 Eigenvalues --- 0.07404 0.08156 0.08479 0.09324 0.12320 Eigenvalues --- 0.14375 0.14686 0.15743 0.15968 0.16001 Eigenvalues --- 0.16002 0.16004 0.16006 0.16009 0.16013 Eigenvalues --- 0.16061 0.16077 0.16151 0.16830 0.17389 Eigenvalues --- 0.17774 0.18857 0.20002 0.21958 0.22236 Eigenvalues --- 0.22717 0.22818 0.23395 0.23828 0.24108 Eigenvalues --- 0.24320 0.24670 0.24830 0.24898 0.25016 Eigenvalues --- 0.25074 0.25792 0.25865 0.26258 0.26792 Eigenvalues --- 0.27868 0.28405 0.29395 0.29633 0.30918 Eigenvalues --- 0.32584 0.32812 0.34262 0.34438 0.34487 Eigenvalues --- 0.34508 0.34556 0.34830 0.34965 0.35284 Eigenvalues --- 0.35395 0.35422 0.35478 0.35520 0.35545 Eigenvalues --- 0.35571 0.35642 0.35744 0.36028 0.36047 Eigenvalues --- 0.36558 0.41292 0.41895 0.42367 0.42418 Eigenvalues --- 0.42927 0.44240 0.45068 0.45649 0.46358 Eigenvalues --- 0.46693 0.46782 0.47378 0.47496 0.47631 Eigenvalues --- 0.47748 0.48824 0.49464 0.50241 0.52364 Eigenvalues --- 0.53262 0.54111 0.55973 0.56986 0.61379 Eigenvalues --- 0.63618 0.66931 1.26438 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 89 88 87 86 85 84 83 82 81 80 RFO step: Lambda=-5.25792830D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.29039719D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003638 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 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2.08301 A40 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 -0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 -0.00000 -0.00000 -0.98591 D11 1.09985 0.00000 0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 0.00000 0.00000 -0.00000 -0.00000 -3.12375 D13 2.11949 -0.00000 0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 -0.00000 0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 0.00000 -0.00000 -0.00000 -0.01836 D16 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D25 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 0.00000 0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 -0.00000 0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 0.00000 0.00000 -0.00000 -0.00000 -2.98203 D33 -2.98591 -0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81757 -0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 0.00000 0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 0.00000 0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 -0.00000 0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 -0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 0.00000 -0.00000 -0.00000 1.12663 D44 -0.97334 0.00000 0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 -0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 -0.00000 0.00000 -0.00000 -0.00000 -0.98340 D53 2.16436 -0.00000 0.00000 0.00000 0.00000 2.16436 D54 1.12674 0.00000 0.00000 -0.00000 -0.00000 1.12674 D55 -0.97580 0.00000 0.00000 -0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 -0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 -0.00000 -0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 -0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 0.00000 -0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 0.00000 -0.00000 -0.00000 -3.11796 D61 1.06270 0.00000 0.00000 -0.00000 -0.00000 1.06270 D62 -1.02642 0.00000 0.00000 -0.00000 -0.00000 -1.02642 D63 1.93529 0.00000 0.00000 0.00000 0.00000 1.93530 D64 -1.23684 0.00000 0.00000 0.00000 0.00000 -1.23684 D65 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16756 D66 0.94349 -0.00000 0.00000 0.00000 0.00000 0.94349 D67 -0.10284 0.00000 0.00000 0.00000 0.00000 -0.10284 D68 3.00821 -0.00000 0.00000 0.00000 0.00000 3.00821 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 -0.00000 0.00000 0.00000 0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13585 -0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05101 0.00000 0.00000 0.00006 0.00006 -3.05095 D90 0.09119 0.00000 0.00000 0.00006 0.00006 0.09125 D91 0.09483 0.00000 0.00000 0.00006 0.00006 0.09490 D92 -3.04616 0.00000 0.00000 0.00006 0.00006 -3.04609 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13678 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00000 0.00001 0.00001 -3.13034 D105 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00001 -0.00001 3.13250 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000239 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-6.345018D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720574 2.572130 2 9 0 -3.568669 -1.110792 1.745517 3 9 0 -7.012474 -1.111388 -1.421988 4 8 0 -0.870878 0.268627 -1.268134 5 7 0 -2.116382 2.042201 0.709453 6 7 0 1.546304 -1.023602 0.239133 7 7 0 -1.807979 2.736014 -0.408248 8 7 0 -3.470234 3.763710 0.716445 9 7 0 8.641678 0.969520 -1.663927 10 6 0 -1.557701 -0.217213 -0.142851 11 6 0 -0.888937 -1.569573 0.262744 12 6 0 -1.426311 0.804081 1.011947 13 6 0 -3.036610 -0.461809 -0.473750 14 6 0 -0.805617 -2.526563 -0.929579 15 6 0 0.475067 -1.390086 0.874465 16 6 0 -3.968622 -0.892782 0.471569 17 6 0 -3.517895 -0.263995 -1.770260 18 6 0 2.648262 -0.974209 1.063732 19 6 0 -5.305125 -1.117979 0.185329 20 6 0 -4.850768 -0.476840 -2.109093 21 6 0 -3.108931 2.666772 1.363134 22 6 0 2.400801 -1.320527 2.369782 23 6 0 -5.723941 -0.900686 -1.119203 24 6 0 3.942812 -0.566295 0.498533 25 6 0 -2.650081 3.756350 -0.359987 26 6 0 5.123708 -0.597731 1.256077 27 6 0 4.007697 -0.131737 -0.833818 28 6 0 6.332111 -0.203689 0.705796 29 6 0 5.211376 0.264012 -1.395388 30 6 0 6.383515 0.231323 -0.627073 31 6 0 7.628232 0.638166 -1.199052 32 1 0 -1.532963 -2.012613 1.028652 33 1 0 -0.366517 1.026411 1.160737 34 1 0 -1.844487 0.412608 1.939194 35 1 0 -0.148429 -2.116433 -1.697665 36 1 0 -1.795877 -2.689940 -1.362422 37 1 0 -0.407192 -3.492161 -0.607318 38 1 0 -1.058944 1.225546 -1.330609 39 1 0 -2.811904 0.059101 -2.526913 40 1 0 -5.991245 -1.450700 0.954946 41 1 0 -5.211338 -0.319951 -3.119402 42 1 0 -3.524145 2.297210 2.290462 43 1 0 3.083843 -1.358012 3.206308 44 1 0 -2.663332 4.517487 -1.128062 45 1 0 5.106119 -0.939046 2.285858 46 1 0 3.095979 -0.108447 -1.420065 47 1 0 7.239298 -0.232902 1.299851 48 1 0 5.250631 0.599952 -2.426211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082418 3.622696 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718929 3.128015 4.799543 7 N 5.939301 4.747278 6.551102 2.775889 1.351201 8 N 7.163230 4.982916 6.394290 4.786524 2.190105 9 N 9.353916 12.846968 15.793707 9.546550 11.068849 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098171 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478722 17 C 6.258852 3.616673 3.612679 2.746364 3.664936 18 C 2.538598 6.255695 9.976344 4.400748 5.650316 19 C 6.534261 2.334420 2.344899 4.868036 4.519903 20 C 7.402940 4.111410 2.355364 4.135512 4.665473 21 C 5.965236 3.824600 6.104838 4.205181 1.342587 22 C 1.712817 6.005687 10.150419 5.144291 5.871079 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633727 11.135700 5.195172 6.600194 25 C 7.080881 5.382008 6.622174 4.019266 2.089699 26 C 4.705557 8.721250 12.438762 6.561805 7.725732 27 C 4.975188 8.063054 11.079252 4.914205 6.679224 28 C 6.080283 9.996465 13.543609 7.483484 8.741915 29 C 6.293189 9.425739 12.301014 6.083586 7.828687 30 C 6.768106 10.318741 13.486559 7.282758 8.792828 31 C 8.193123 11.708969 14.746557 8.507421 10.028520 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416209 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956295 6.942710 2.528822 5.192426 36 H 4.784363 3.910983 5.450529 3.101231 5.175766 37 H 3.818531 4.604529 7.068346 3.846455 5.940066 38 H 5.212958 4.606489 6.396416 0.977224 2.438638 39 H 6.468247 4.493885 4.498411 2.322931 3.858822 40 H 6.935519 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871161 3.451583 6.129377 4.880428 2.132232 43 H 2.447697 6.815494 11.109346 6.189217 6.696124 44 H 8.014982 6.383934 7.119387 4.613602 3.130920 45 H 4.437183 8.693297 12.674309 7.057891 7.971035 46 H 4.904183 7.446015 10.158086 3.987633 6.027341 47 H 6.780323 10.852718 14.535927 8.521798 9.646420 48 H 7.116508 9.905050 12.422596 6.238893 8.135438 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672045 12.655911 0.000000 10 C 3.229709 2.975672 4.499325 10.380237 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418833 1.547212 13 C 4.671928 3.426353 4.411305 11.825719 1.535088 14 C 3.025940 5.382493 7.026886 10.100160 2.552973 15 C 1.298271 4.886957 6.492456 8.871567 2.557871 16 C 5.521372 4.314002 4.689485 12.924712 2.578071 17 C 5.500980 3.712000 4.733749 12.222442 2.548138 18 C 1.377212 5.982521 7.746256 6.865802 4.440609 19 C 6.852290 5.237902 5.242117 14.222893 3.868109 20 C 6.836348 4.740661 5.279375 13.577048 3.844191 21 C 6.045945 2.198878 1.323639 12.252370 3.604397 22 C 2.314734 6.472001 7.940532 7.775839 4.816676 23 C 7.397071 5.391271 5.495943 14.497083 4.333354 24 C 2.453501 6.693212 8.587763 5.395767 5.548772 25 C 6.388781 1.323839 1.353296 11.703439 4.126699 26 C 3.743442 7.869696 9.652420 4.833095 6.836887 27 C 2.829329 6.498245 8.573055 4.834835 5.608778 28 C 4.877907 8.726054 10.574798 3.510855 7.935333 29 C 4.214541 7.507101 9.595732 3.512382 6.900784 30 C 5.071859 8.568660 10.553633 2.592162 7.968598 31 C 6.466816 9.698888 11.688204 1.163175 9.285936 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951405 2.731715 4.162123 9.440844 2.159829 34 H 4.055906 3.303034 3.920211 11.101905 2.194045 35 H 2.795995 5.287999 7.172057 9.316127 2.830287 36 H 4.063476 5.509226 6.983893 11.064587 2.767392 37 H 3.259818 6.386861 7.986379 10.144214 3.502097 38 H 3.782865 1.921800 4.055493 9.709722 1.934187 39 H 5.274204 3.558437 4.967585 11.522071 2.707974 40 H 7.583499 6.073433 5.796763 15.061155 4.731064 41 H 7.578959 5.317155 5.866980 13.988824 4.713754 42 H 6.398843 3.228128 2.151990 12.861072 4.013756 43 H 3.358569 7.331847 8.682591 7.747653 5.836285 44 H 7.091821 2.103190 2.149761 11.860796 4.960892 45 H 4.107129 8.280641 9.906200 5.634146 7.129247 46 H 2.447844 5.758779 7.916655 5.654755 4.826990 47 H 5.844700 9.673949 11.445845 3.492344 8.914529 48 H 4.843762 7.645843 9.794853 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630759 4.919999 18 C 3.675298 4.446025 5.911359 4.279295 2.220710 19 C 4.439892 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628690 6.126379 5.435249 22 C 3.914589 4.583063 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564980 7.047594 5.331953 3.584022 25 C 5.644013 3.477887 4.237359 6.572783 6.146236 26 C 6.171150 6.702793 8.342755 6.607146 4.731101 27 C 5.219851 5.814727 7.061222 5.377020 4.120819 28 C 7.362436 7.829588 9.446210 7.682275 5.978374 29 C 6.582192 7.081372 8.330996 6.648946 5.506441 30 C 7.544770 8.000489 9.446835 7.705910 6.308196 31 C 8.919256 9.322060 10.745924 9.012099 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124689 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781974 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621358 6.467097 41 H 5.628821 5.714711 3.427687 5.392110 7.030744 42 H 5.099801 2.874880 3.935829 6.405298 5.620933 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460856 5.035956 7.287602 6.982770 45 H 6.358557 6.879970 8.610878 6.914323 4.862315 46 H 4.565774 5.215218 6.215225 4.616309 3.711690 47 H 8.302439 8.732183 10.430357 8.657476 6.875672 48 H 7.044971 7.512933 8.580082 6.978047 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768870 4.309849 6.818478 4.531537 4.997264 22 C 6.660010 7.299806 1.373659 8.012125 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918214 7.803906 1.470274 9.269670 9.172500 25 C 4.903515 4.348005 7.244142 5.577249 5.081564 26 C 9.130881 9.162281 2.511288 10.496557 10.527543 27 C 8.118183 7.584784 2.481637 9.420190 8.956440 28 C 10.326414 10.156629 3.780551 11.684694 11.534947 29 C 9.439071 8.753256 3.761651 10.724054 10.114592 30 C 10.470786 9.979486 4.273669 11.794274 11.353721 31 C 11.816168 11.197158 5.702636 13.125254 12.561722 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619500 5.471716 5.749788 34 H 2.893081 4.125304 4.782728 4.170701 5.120300 35 H 4.560348 3.845789 4.092856 5.579793 4.996952 36 H 3.363648 3.002813 5.346057 4.145047 3.845477 37 H 4.539224 4.631411 4.297475 5.500434 5.576097 38 H 4.025095 2.908345 4.931040 5.081361 4.228722 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653321 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698916 4.800965 7.092647 4.389418 5.367622 43 H 7.578424 8.339427 2.219835 8.919569 9.591038 44 H 5.790821 4.899517 7.948315 6.361017 5.539910 45 H 9.254443 9.554130 2.745157 10.622534 10.893522 46 H 7.355409 6.624965 2.668191 8.612490 7.985065 47 H 11.257841 11.186767 4.656491 12.624899 12.563842 48 H 9.778549 8.835368 4.629256 11.008878 10.163577 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072182 8.852159 0.000000 24 C 7.805596 2.539338 9.806885 0.000000 25 C 2.089705 7.664054 5.631431 7.930229 0.000000 26 C 8.856906 3.029356 11.108791 1.403345 9.055466 27 C 7.956421 3.776029 9.766141 1.402929 7.724489 28 C 9.889637 4.412638 12.213305 2.425529 9.874086 29 C 9.089015 4.958488 11.000634 2.426025 8.664351 30 C 9.999943 5.220286 12.170215 2.803607 9.700670 31 C 11.223490 6.625639 13.440796 4.232593 10.773617 32 H 4.948959 4.213326 4.838797 5.688319 6.037980 33 H 3.201966 3.824651 6.133011 4.641717 3.870378 34 H 2.648003 4.605609 5.111624 6.043723 4.137127 35 H 6.404069 4.865816 5.735765 4.895351 6.522056 36 H 6.152002 5.780722 4.323225 6.395746 6.579452 37 H 7.008176 4.632920 5.936800 5.357811 7.591616 38 H 3.679107 5.669675 5.131059 5.619075 3.143054 39 H 4.692615 7.283769 3.373841 7.427693 4.288520 40 H 5.042611 8.511471 2.162420 9.983786 6.325014 41 H 5.782193 9.438059 2.144950 9.846248 5.548931 42 H 1.081164 6.942571 5.166378 8.195493 3.149278 43 H 7.612268 1.080614 9.823251 2.949016 8.470716 44 H 3.135245 8.483087 6.222862 8.493043 1.081409 45 H 9.018890 2.733371 11.352802 2.164892 9.444885 46 H 7.344994 4.039227 8.860539 2.146571 7.005542 47 H 10.746998 5.073336 13.203914 3.408825 10.792081 48 H 9.408143 5.900112 11.153539 3.409494 8.755191 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726211 4.945028 6.825814 6.182872 7.027898 34 H 7.074120 6.498766 8.292036 7.805557 8.620824 35 H 6.231089 4.686004 7.171653 5.872427 7.023134 36 H 7.688597 6.364377 8.747751 7.604506 8.716476 37 H 6.514662 5.552927 7.612918 6.804278 7.744574 38 H 6.945535 5.268763 7.798548 6.343946 7.541461 39 H 8.815689 7.029220 9.702189 8.105267 9.391207 40 H 11.151701 10.242958 12.388794 11.574240 12.588355 41 H 11.226538 9.499996 12.161286 10.580463 11.872499 42 H 9.178017 8.508204 10.291328 9.696839 10.532882 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617046 8.136614 10.323301 8.954023 10.023355 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344780 3.257869 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253879 4.743354 0.000000 36 H 9.995840 2.499026 4.713880 4.530876 1.776339 37 H 9.054160 2.476454 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593436 3.459705 3.483187 39 H 10.540160 4.309261 4.529279 4.583337 3.537611 40 H 13.946084 4.494158 6.149471 4.651480 6.451205 41 H 13.017692 5.796715 6.603376 6.120598 5.557133 42 H 11.802739 4.912386 3.586338 2.548796 6.839653 43 H 6.636520 5.146415 4.666350 5.387867 5.922140 44 H 10.998658 6.969316 4.764617 5.189277 7.117449 45 H 4.581839 6.841822 5.922724 7.089292 6.698132 46 H 4.598652 5.572178 4.465122 5.997026 3.825604 47 H 2.674798 8.955082 7.710619 9.129108 8.192149 48 H 2.675887 8.048523 6.678354 8.332621 6.087641 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153661 4.698824 2.421695 0.000000 40 H 4.950458 6.147347 6.059180 4.950865 0.000000 41 H 4.513225 6.281187 4.778151 2.500402 4.299670 42 H 6.418889 7.185356 4.509748 5.359433 4.681562 43 H 6.816084 5.593359 6.664913 8.344931 9.350639 44 H 7.263223 8.337614 3.667692 4.675047 7.143752 45 H 8.000820 6.729447 7.468084 9.319557 11.188593 46 H 5.531517 4.937842 4.364736 6.013007 9.487885 47 H 9.734430 8.528123 8.826506 10.758999 13.290947 48 H 7.849096 7.215589 6.434473 8.081282 11.917096 41 42 43 44 45 41 H 0.000000 42 H 6.242017 0.000000 43 H 10.483426 7.606900 0.000000 44 H 5.818813 4.166165 9.291839 0.000000 45 H 11.664049 9.217094 2.261053 10.089250 0.000000 46 H 8.481981 7.961233 4.792170 7.392848 4.297024 47 H 13.211954 11.101103 4.708318 11.248247 2.453834 48 H 10.525186 10.105661 6.344594 8.925418 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799217526 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2335 1686. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1644. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3543 234. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000490 -0.000002414 -0.000001603 2 9 0.000000336 -0.000001752 -0.000000301 3 9 -0.000000201 0.000001085 0.000000225 4 8 -0.000000185 0.000001107 0.000000506 5 7 -0.000000112 -0.000000677 0.000002467 6 7 0.000000007 -0.000000197 -0.000001130 7 7 -0.000000083 0.000000280 0.000002822 8 7 -0.000000009 -0.000000956 0.000004362 9 7 -0.000000337 0.000001776 -0.000000452 10 6 -0.000000066 0.000000052 0.000000090 11 6 0.000000040 -0.000000279 -0.000001233 12 6 0.000000195 -0.000001071 0.000001084 13 6 -0.000000097 0.000000321 0.000000160 14 6 -0.000000076 0.000000825 -0.000002140 15 6 0.000000281 -0.000000792 -0.000001326 16 6 0.000000115 -0.000000540 -0.000000202 17 6 -0.000000243 0.000001503 0.000000501 18 6 0.000000167 -0.000000929 -0.000001318 19 6 0.000000090 -0.000000358 -0.000000035 20 6 -0.000000318 0.000001797 0.000000439 21 6 0.000000130 -0.000001308 0.000003034 22 6 0.000000408 -0.000002158 -0.000001478 23 6 -0.000000194 0.000000833 0.000000231 24 6 0.000000164 -0.000000363 -0.000001046 25 6 -0.000000145 0.000000287 0.000003929 26 6 0.000000273 -0.000001010 -0.000001306 27 6 -0.000000148 0.000000880 -0.000000807 28 6 0.000000077 -0.000000472 -0.000001171 29 6 -0.000000179 0.000001419 -0.000000536 30 6 -0.000000066 0.000000778 -0.000000802 31 6 -0.000000246 0.000001316 -0.000000600 32 1 0.000000253 -0.000001012 -0.000001521 33 1 0.000000181 -0.000001105 0.000001101 34 1 0.000000311 -0.000001861 0.000000765 35 1 -0.000000226 0.000001542 -0.000001842 36 1 -0.000000129 0.000001193 -0.000002095 37 1 0.000000003 0.000000534 -0.000003084 38 1 -0.000000275 0.000001194 0.000001381 39 1 -0.000000432 0.000002235 0.000000606 40 1 0.000000203 -0.000001087 -0.000000258 41 1 -0.000000525 0.000002714 0.000000643 42 1 0.000000364 -0.000002211 0.000002699 43 1 0.000000588 -0.000002888 -0.000001682 44 1 -0.000000329 0.000000970 0.000004693 45 1 0.000000410 -0.000001962 -0.000001651 46 1 -0.000000247 0.000001377 -0.000000535 47 1 0.000000221 -0.000000994 -0.000001336 48 1 -0.000000439 0.000002380 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004693 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000032 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= 6.37D-12 DEPred=-6.35D-12 R=-1.00D+00 Trust test=-1.00D+00 RLast= 1.26D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00070 0.00205 0.00280 0.00346 0.00519 Eigenvalues --- 0.00578 0.00975 0.01308 0.01472 0.01499 Eigenvalues --- 0.01799 0.01932 0.01963 0.02056 0.02064 Eigenvalues --- 0.02125 0.02134 0.02161 0.02164 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02221 0.02232 Eigenvalues --- 0.02241 0.02261 0.02269 0.02287 0.02471 Eigenvalues --- 0.02506 0.02679 0.02802 0.02914 0.03892 Eigenvalues --- 0.04839 0.04961 0.05452 0.05600 0.05685 Eigenvalues --- 0.05753 0.05841 0.06291 0.06625 0.06959 Eigenvalues --- 0.07402 0.08194 0.08483 0.09328 0.12372 Eigenvalues --- 0.14562 0.14689 0.15746 0.15968 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16062 0.16081 0.16154 0.16838 0.17386 Eigenvalues --- 0.17792 0.18862 0.19921 0.21957 0.22258 Eigenvalues --- 0.22726 0.22903 0.23385 0.23892 0.24101 Eigenvalues --- 0.24347 0.24664 0.24849 0.24897 0.25018 Eigenvalues --- 0.25078 0.25794 0.25866 0.26272 0.26804 Eigenvalues --- 0.27890 0.28401 0.29399 0.29639 0.30932 Eigenvalues --- 0.32608 0.32789 0.34266 0.34438 0.34489 Eigenvalues --- 0.34514 0.34562 0.34833 0.34981 0.35324 Eigenvalues --- 0.35395 0.35422 0.35476 0.35515 0.35546 Eigenvalues --- 0.35570 0.35642 0.35799 0.36028 0.36055 Eigenvalues --- 0.36576 0.41352 0.42026 0.42414 0.42425 Eigenvalues --- 0.42928 0.44309 0.45067 0.45626 0.46361 Eigenvalues --- 0.46690 0.46770 0.47347 0.47499 0.47630 Eigenvalues --- 0.47797 0.48874 0.49472 0.50284 0.52333 Eigenvalues --- 0.53270 0.54206 0.55991 0.56990 0.61312 Eigenvalues --- 0.63644 0.66897 1.26476 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 90 89 88 87 86 85 84 83 82 81 RFO step: Lambda=-1.50426997D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35858 0.64142 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002377 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 -0.00000 0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 -0.00000 0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 -0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 -0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 0.00000 2.10526 A29 2.02889 0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98154 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=-1.204529D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720578 2.572124 2 9 0 -3.568669 -1.110798 1.745513 3 9 0 -7.012474 -1.111384 -1.421991 4 8 0 -0.870879 0.268634 -1.268133 5 7 0 -2.116384 2.042199 0.709463 6 7 0 1.546305 -1.023601 0.239129 7 7 0 -1.807984 2.736016 -0.408236 8 7 0 -3.470237 3.763708 0.716465 9 7 0 8.641682 0.969508 -1.663930 10 6 0 -1.557701 -0.217211 -0.142852 11 6 0 -0.888936 -1.569573 0.262738 12 6 0 -1.426312 0.804079 1.011951 13 6 0 -3.036610 -0.461807 -0.473752 14 6 0 -0.805615 -2.526557 -0.929590 15 6 0 0.475067 -1.390087 0.874460 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517896 -0.263988 -1.770260 18 6 0 2.648262 -0.974209 1.063730 19 6 0 -5.305124 -1.117980 0.185325 20 6 0 -4.850769 -0.476832 -2.109095 21 6 0 -3.108932 2.666767 1.363149 22 6 0 2.400800 -1.320529 2.369779 23 6 0 -5.723942 -0.900683 -1.119205 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650086 3.756352 -0.359969 26 6 0 5.123701 -0.597688 1.256090 27 6 0 4.007706 -0.131781 -0.833833 28 6 0 6.332105 -0.203650 0.705808 29 6 0 5.211386 0.263965 -1.395404 30 6 0 6.383517 0.231317 -0.627075 31 6 0 7.628236 0.638157 -1.199054 32 1 0 -1.532962 -2.012616 1.028644 33 1 0 -0.366518 1.026408 1.160741 34 1 0 -1.844487 0.412601 1.939196 35 1 0 -0.148428 -2.116423 -1.697674 36 1 0 -1.795875 -2.689933 -1.362434 37 1 0 -0.407191 -3.492157 -0.607332 38 1 0 -1.058946 1.225553 -1.330604 39 1 0 -2.811904 0.059111 -2.526913 40 1 0 -5.991245 -1.450705 0.954942 41 1 0 -5.211339 -0.319939 -3.119402 42 1 0 -3.524143 2.297201 2.290476 43 1 0 3.083841 -1.358020 3.206305 44 1 0 -2.663340 4.517492 -1.128041 45 1 0 5.106105 -0.938964 2.285883 46 1 0 3.095994 -0.108523 -1.420091 47 1 0 7.239286 -0.232829 1.299875 48 1 0 5.250648 0.599869 -2.426238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082415 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718929 3.128017 4.799546 7 N 5.939299 4.747275 6.551099 2.775889 1.351201 8 N 7.163226 4.982915 6.394291 4.786526 2.190105 9 N 9.353917 12.846970 15.793709 9.546554 11.068860 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976344 4.400749 5.650316 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144290 5.871077 23 C 7.495346 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633728 11.135701 5.195174 6.600197 25 C 7.080878 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721245 12.438760 6.561798 7.725713 27 C 4.975189 8.063062 11.079257 4.914218 6.679254 28 C 6.080284 9.996460 13.543607 7.483479 8.741900 29 C 6.293190 9.425746 12.301018 6.083598 7.828716 30 C 6.768107 10.318743 13.486561 7.282761 8.792836 31 C 8.193124 11.708971 14.746559 8.507424 10.028529 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283200 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956295 6.942711 2.528822 5.192427 36 H 4.784364 3.910984 5.450529 3.101230 5.175765 37 H 3.818533 4.604530 7.068346 3.846455 5.940066 38 H 5.212957 4.606489 6.396415 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451583 6.129382 4.880429 2.132232 43 H 2.447697 6.815491 11.109345 6.189217 6.696122 44 H 8.014979 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693286 12.674306 7.057879 7.970997 46 H 4.904184 7.446028 10.158094 3.987659 6.027396 47 H 6.780323 10.852710 14.535924 8.521789 9.646393 48 H 7.116509 9.905062 12.422603 6.238912 8.135484 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672059 12.655924 0.000000 10 C 3.229710 2.975672 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574090 2.427959 3.608926 10.418839 1.547212 13 C 4.671929 3.426352 4.411306 11.825722 1.535088 14 C 3.025939 5.382493 7.026887 10.100156 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.314000 4.689485 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222445 2.548138 18 C 1.377212 5.982523 7.746255 6.865803 4.440609 19 C 6.852290 5.237899 5.242117 14.222896 3.868109 20 C 6.836348 4.740659 5.279378 13.577050 3.844191 21 C 6.045946 2.198878 1.323639 12.252380 3.604398 22 C 2.314734 6.472001 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693217 8.587766 5.395767 5.548773 25 C 6.388785 1.323839 1.353296 11.703454 4.126699 26 C 3.743444 7.869678 9.652395 4.833095 6.836880 27 C 2.829327 6.498281 8.573091 4.834835 5.608789 28 C 4.877908 8.726040 10.574779 3.510855 7.935329 29 C 4.214540 7.507137 9.595768 3.512382 6.900794 30 C 5.071859 8.568670 10.553642 2.592162 7.968601 31 C 6.466815 9.698900 11.688216 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951406 2.731716 4.162122 9.440851 2.159829 34 H 4.055906 3.303034 3.920211 11.101910 2.194045 35 H 2.795994 5.288000 7.172058 9.316123 2.830288 36 H 4.063475 5.509225 6.983894 11.064584 2.767392 37 H 3.259817 6.386861 7.986380 10.144208 3.502097 38 H 3.782868 1.921801 4.055495 9.709730 1.934187 39 H 5.274205 3.558436 4.967588 11.522075 2.707974 40 H 7.583499 6.073430 5.796762 15.061157 4.731064 41 H 7.578960 5.317152 5.866983 13.988827 4.713754 42 H 6.398843 3.228127 2.151990 12.861080 4.013757 43 H 3.358569 7.331848 8.682588 7.747655 5.836284 44 H 7.091825 2.103190 2.149761 11.860813 4.960892 45 H 4.107133 8.280603 9.906152 5.634145 7.129235 46 H 2.447839 5.758842 7.916719 5.654755 4.827011 47 H 5.844701 9.673923 11.445809 3.492344 8.914521 48 H 4.843759 7.645898 9.794912 3.495262 7.227385 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630759 4.919999 18 C 3.675298 4.446025 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435249 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530078 24 C 4.940441 5.564982 7.047595 5.331953 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702777 8.342751 6.607157 4.731103 27 C 5.219849 5.814749 7.061230 5.377006 4.120818 28 C 7.362438 7.829577 9.446207 7.682283 5.978375 29 C 6.582190 7.081392 8.331004 6.648933 5.506440 30 C 7.544770 8.000494 9.446837 7.705908 6.308196 31 C 8.919256 9.322066 10.745926 9.012096 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621358 6.467097 41 H 5.628821 5.714711 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620932 43 H 4.948970 5.461808 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358562 6.879940 8.610870 6.914344 4.862319 46 H 4.565769 5.215259 6.215240 4.616280 3.711688 47 H 8.302441 8.732163 10.430351 8.657490 6.875673 48 H 7.044968 7.512965 8.580094 6.978025 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309852 6.818477 4.531538 4.997267 22 C 6.660009 7.299805 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803907 1.470274 9.269670 9.172501 25 C 4.903513 4.348005 7.244143 5.577247 5.081563 26 C 9.130876 9.162278 2.511289 10.496554 10.527541 27 C 8.118190 7.584792 2.481637 9.420196 8.956446 28 C 10.326410 10.156627 3.780551 11.684691 11.534945 29 C 9.439078 8.753263 3.761651 10.724060 10.114598 30 C 10.470788 9.979488 4.273669 11.794276 11.353723 31 C 11.816170 11.197160 5.702636 13.125256 12.561725 32 H 2.738028 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493002 3.619499 5.471716 5.749788 34 H 2.893081 4.125304 4.782727 4.170702 5.120300 35 H 4.560349 3.845790 4.092857 5.579793 4.996952 36 H 3.363648 3.002813 5.346057 4.145048 3.845477 37 H 4.539224 4.631410 4.297476 5.500434 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698918 4.800970 7.092644 4.389421 5.367627 43 H 7.578422 8.339427 2.219835 8.919568 9.591037 44 H 5.790819 4.899517 7.948317 6.361014 5.539908 45 H 9.254434 9.554124 2.745159 10.622528 10.893518 46 H 7.355422 6.624978 2.668190 8.612500 7.985075 47 H 11.257834 11.186762 4.656491 12.624894 12.563838 48 H 9.778560 8.835379 4.629256 11.008888 10.163586 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805597 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631429 7.930234 0.000000 26 C 8.856883 3.029355 11.108788 1.403345 9.055444 27 C 7.956453 3.776030 9.766147 1.402929 7.724527 28 C 9.889619 4.412638 12.213303 2.425529 9.874069 29 C 9.089046 4.958489 11.000640 2.426026 8.664389 30 C 9.999950 5.220287 12.170217 2.803607 9.700681 31 C 11.223498 6.625640 13.440798 4.232593 10.773630 32 H 4.948959 4.213326 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641719 3.870379 34 H 2.648002 4.605606 5.111624 6.043723 4.137127 35 H 6.404071 4.865817 5.735765 4.895351 6.522057 36 H 6.152003 5.780723 4.323225 6.395746 6.579452 37 H 7.008177 4.632922 5.936800 5.357810 7.591617 38 H 3.679109 5.669675 5.131057 5.619079 3.143056 39 H 4.692619 7.283768 3.373841 7.427694 4.288521 40 H 5.042612 8.511470 2.162420 9.983786 6.325011 41 H 5.782196 9.438059 2.144950 9.846249 5.548931 42 H 1.081164 6.942565 5.166382 8.195492 3.149278 43 H 7.612265 1.080614 9.823250 2.949016 8.470716 44 H 3.135245 8.483086 6.222859 8.493049 1.081409 45 H 9.018845 2.733369 11.352797 2.164893 9.444841 46 H 7.345050 4.039229 8.860548 2.146571 7.005609 47 H 10.746965 5.073336 13.203910 3.408825 10.792049 48 H 9.408193 5.900114 11.153547 3.409494 8.755253 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393289 33 H 5.726193 4.945055 6.825800 6.182896 7.027904 34 H 7.074105 6.498786 8.292024 7.805575 8.620828 35 H 6.231101 4.685987 7.171662 5.872412 7.023131 36 H 7.688608 6.364363 8.747759 7.604493 8.716474 37 H 6.514680 5.552904 7.612931 6.804257 7.744570 38 H 6.945525 5.268786 7.798540 6.343967 7.541467 39 H 8.815686 7.029228 9.702187 8.105274 9.391210 40 H 11.151697 10.242964 12.388791 11.574245 12.588356 41 H 11.226537 9.500002 12.161285 10.580469 11.872501 42 H 9.177992 8.508232 10.291309 9.696867 10.532887 43 H 2.922750 4.322026 4.258670 5.322875 5.301759 44 H 9.617024 8.136655 10.323285 8.954066 10.023368 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344786 3.257869 0.000000 34 H 9.981582 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253879 4.743354 0.000000 36 H 9.995837 2.499026 4.713880 4.530876 1.776339 37 H 9.054154 2.476453 4.852336 4.878295 1.774386 38 H 8.708012 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309261 4.529279 4.583337 3.537611 40 H 13.946085 4.494158 6.149471 4.651480 6.451206 41 H 13.017695 5.796714 6.603376 6.120599 5.557134 42 H 11.802745 4.912387 3.586337 2.548796 6.839654 43 H 6.636523 5.146414 4.666349 5.387864 5.922140 44 H 10.998674 6.969315 4.764617 5.189277 7.117450 45 H 4.581838 6.841827 5.922688 7.089263 6.698153 46 H 4.598652 5.572173 4.465171 5.997061 3.825571 47 H 2.674798 8.955085 7.710596 9.129088 8.192163 48 H 2.675887 8.048519 6.678391 8.332649 6.087617 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950458 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418891 7.185357 4.509750 5.359437 4.681565 43 H 6.816084 5.593360 6.664914 8.344930 9.350637 44 H 7.263223 8.337615 3.667693 4.675048 7.143749 45 H 8.000840 6.729482 7.468064 9.319551 11.188586 46 H 5.531491 4.937799 4.364780 6.013021 9.487895 47 H 9.734443 8.528145 8.826492 10.758994 13.290942 48 H 7.849075 7.215555 6.434507 8.081294 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606894 0.000000 44 H 5.818811 4.166165 9.291840 0.000000 45 H 11.664046 9.217047 2.261047 10.089205 0.000000 46 H 8.481990 7.961283 4.792174 7.392919 4.297025 47 H 13.211951 11.101069 4.708317 11.248214 2.453834 48 H 10.525194 10.105706 6.344598 8.925486 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797493676 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 230. Iteration 1 A*A^-1 deviation from orthogonality is 3.05D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 2.71D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000480 -0.000002380 -0.000001650 2 9 0.000000329 -0.000001744 -0.000000347 3 9 -0.000000200 0.000001086 0.000000230 4 8 -0.000000215 0.000001137 0.000000471 5 7 0.000000099 -0.000000772 0.000002300 6 7 0.000000092 -0.000000194 -0.000001110 7 7 -0.000000170 0.000000293 0.000002954 8 7 0.000000001 -0.000000743 0.000004112 9 7 -0.000000294 0.000001795 -0.000000475 10 6 -0.000000010 0.000000069 0.000000157 11 6 0.000000091 -0.000000280 -0.000001213 12 6 0.000000147 -0.000000987 0.000001067 13 6 -0.000000064 0.000000325 0.000000167 14 6 -0.000000078 0.000000812 -0.000002120 15 6 0.000000169 -0.000000819 -0.000001284 16 6 0.000000099 -0.000000585 -0.000000077 17 6 -0.000000295 0.000001515 0.000000417 18 6 0.000000229 -0.000000918 -0.000001257 19 6 0.000000066 -0.000000350 -0.000000066 20 6 -0.000000347 0.000001783 0.000000454 21 6 0.000000168 -0.000001382 0.000003054 22 6 0.000000451 -0.000002136 -0.000001566 23 6 -0.000000157 0.000000842 0.000000203 24 6 0.000000075 -0.000000365 -0.000001116 25 6 -0.000000190 0.000000236 0.000004024 26 6 0.000000223 -0.000001036 -0.000001330 27 6 -0.000000139 0.000000880 -0.000000700 28 6 0.000000135 -0.000000486 -0.000001168 29 6 -0.000000262 0.000001436 -0.000000537 30 6 -0.000000104 0.000000759 -0.000000775 31 6 -0.000000220 0.000001322 -0.000000605 32 1 0.000000232 -0.000001018 -0.000001529 33 1 0.000000154 -0.000001109 0.000001093 34 1 0.000000313 -0.000001872 0.000000773 35 1 -0.000000216 0.000001551 -0.000001857 36 1 -0.000000148 0.000001187 -0.000002111 37 1 0.000000006 0.000000529 -0.000003085 38 1 -0.000000259 0.000001176 0.000001396 39 1 -0.000000424 0.000002235 0.000000607 40 1 0.000000206 -0.000001086 -0.000000258 41 1 -0.000000511 0.000002711 0.000000661 42 1 0.000000301 -0.000002257 0.000002826 43 1 0.000000580 -0.000002894 -0.000001693 44 1 -0.000000327 0.000000938 0.000004720 45 1 0.000000413 -0.000001989 -0.000001641 46 1 -0.000000230 0.000001398 -0.000000531 47 1 0.000000227 -0.000001009 -0.000001346 48 1 -0.000000428 0.000002398 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004720 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000051 RMS 0.000000013 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= -2.59D-11 DEPred=-1.20D-11 R= 2.15D+00 Trust test= 2.15D+00 RLast= 8.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00076 0.00234 0.00275 0.00349 0.00513 Eigenvalues --- 0.00567 0.00973 0.01305 0.01478 0.01495 Eigenvalues --- 0.01799 0.01918 0.01965 0.02054 0.02064 Eigenvalues --- 0.02125 0.02134 0.02158 0.02164 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02220 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02286 0.02468 Eigenvalues --- 0.02506 0.02680 0.02788 0.02916 0.03881 Eigenvalues --- 0.04805 0.04954 0.05451 0.05599 0.05684 Eigenvalues --- 0.05736 0.05842 0.06277 0.06624 0.06956 Eigenvalues --- 0.07400 0.08145 0.08478 0.09324 0.12294 Eigenvalues --- 0.14299 0.14683 0.15734 0.15968 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16010 0.16011 Eigenvalues --- 0.16059 0.16080 0.16148 0.16828 0.17387 Eigenvalues --- 0.17774 0.18857 0.19976 0.21958 0.22220 Eigenvalues --- 0.22702 0.22800 0.23382 0.23808 0.24107 Eigenvalues --- 0.24295 0.24667 0.24843 0.24904 0.25020 Eigenvalues --- 0.25076 0.25792 0.25863 0.26254 0.26781 Eigenvalues --- 0.27874 0.28389 0.29402 0.29630 0.30904 Eigenvalues --- 0.32579 0.32806 0.34153 0.34438 0.34486 Eigenvalues --- 0.34508 0.34550 0.34828 0.34953 0.35280 Eigenvalues --- 0.35395 0.35421 0.35477 0.35519 0.35543 Eigenvalues --- 0.35572 0.35640 0.35760 0.36039 0.36066 Eigenvalues --- 0.36517 0.41341 0.42013 0.42332 0.42407 Eigenvalues --- 0.42926 0.44174 0.45062 0.45630 0.46361 Eigenvalues --- 0.46693 0.46730 0.47331 0.47498 0.47613 Eigenvalues --- 0.47742 0.48843 0.49477 0.50262 0.52186 Eigenvalues --- 0.53259 0.54118 0.55965 0.56972 0.61245 Eigenvalues --- 0.63629 0.66946 1.26381 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 91 90 89 88 87 86 85 84 83 82 RFO step: Lambda=-3.95777603D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.65138 0.34862 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 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 0.000067 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.724197D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572125 2 9 0 -3.568668 -1.110794 1.745515 3 9 0 -7.012476 -1.111383 -1.421986 4 8 0 -0.870879 0.268629 -1.268136 5 7 0 -2.116380 2.042199 0.709457 6 7 0 1.546304 -1.023603 0.239130 7 7 0 -1.807980 2.736013 -0.408244 8 7 0 -3.470230 3.763711 0.716456 9 7 0 8.641678 0.969520 -1.663925 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569575 0.262739 12 6 0 -1.426310 0.804079 1.011947 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526562 -0.929586 15 6 0 0.475066 -1.390089 0.874461 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263992 -1.770260 18 6 0 2.648261 -0.974211 1.063730 19 6 0 -5.305125 -1.117977 0.185329 20 6 0 -4.850770 -0.476835 -2.109093 21 6 0 -3.108926 2.666771 1.363142 22 6 0 2.400800 -1.320533 2.369779 23 6 0 -5.723943 -0.900683 -1.119202 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650080 3.756351 -0.359978 26 6 0 5.123702 -0.597704 1.256086 27 6 0 4.007702 -0.131763 -0.833827 28 6 0 6.332106 -0.203662 0.705805 29 6 0 5.211381 0.263986 -1.395396 30 6 0 6.383515 0.231323 -0.627072 31 6 0 7.628233 0.638167 -1.199050 32 1 0 -1.532964 -2.012616 1.028646 33 1 0 -0.366515 1.026407 1.160736 34 1 0 -1.844485 0.412603 1.939194 35 1 0 -0.148429 -2.116430 -1.697671 36 1 0 -1.795877 -2.689937 -1.362430 37 1 0 -0.407194 -3.492161 -0.607327 38 1 0 -1.058945 1.225548 -1.330609 39 1 0 -2.811906 0.059105 -2.526914 40 1 0 -5.991245 -1.450699 0.954947 41 1 0 -5.211341 -0.319945 -3.119400 42 1 0 -3.524136 2.297208 2.290471 43 1 0 3.083842 -1.358023 3.206305 44 1 0 -2.663334 4.517489 -1.128052 45 1 0 5.106109 -0.938995 2.285874 46 1 0 3.095987 -0.108494 -1.420080 47 1 0 7.239289 -0.232853 1.299868 48 1 0 5.250640 0.599905 -2.426226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082418 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939303 4.747275 6.551100 2.775889 1.351201 8 N 7.163230 4.982915 6.394293 4.786526 2.190105 9 N 9.353917 12.846966 15.793709 9.546551 11.068848 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965235 3.824600 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135701 5.195173 6.600192 25 C 7.080882 5.382007 6.622174 4.019268 2.089699 26 C 4.705557 8.721245 12.438760 6.561801 7.725716 27 C 4.975189 8.063057 11.079255 4.914212 6.679238 28 C 6.080284 9.996460 13.543608 7.483481 8.741900 29 C 6.293189 9.425741 12.301017 6.083592 7.828699 30 C 6.768107 10.318740 13.486561 7.282759 8.792827 31 C 8.193123 11.708967 14.746558 8.507422 10.028519 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283205 3.894018 7.443749 2.593844 2.073045 34 H 3.416207 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101229 5.175766 37 H 3.818530 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871159 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014983 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693288 12.674307 7.057884 7.971008 46 H 4.904183 7.446021 10.158092 3.987648 6.027370 47 H 6.780323 10.852710 14.535925 8.521792 9.646398 48 H 7.116509 9.905055 12.422601 6.238903 8.135460 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672047 12.655909 0.000000 10 C 3.229709 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418831 1.547212 13 C 4.671928 3.426352 4.411307 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689487 12.924712 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242119 14.222893 3.868109 20 C 6.836348 4.740659 5.279379 13.577050 3.844191 21 C 6.045943 2.198878 1.323639 12.252367 3.604398 22 C 2.314734 6.472002 7.940529 7.775840 4.816676 23 C 7.397071 5.391269 5.495946 14.497084 4.333354 24 C 2.453501 6.693212 8.587760 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703440 4.126699 26 C 3.743444 7.869682 9.652399 4.833095 6.836882 27 C 2.829328 6.498263 8.573071 4.834835 5.608783 28 C 4.877908 8.726041 10.574779 3.510855 7.935329 29 C 4.214540 7.507118 9.595747 3.512382 6.900788 30 C 5.071859 8.568661 10.553630 2.592162 7.968598 31 C 6.466815 9.698889 11.688202 1.163175 9.285936 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440842 2.159829 34 H 4.055903 3.303034 3.920211 11.101902 2.194045 35 H 2.795995 5.287999 7.172059 9.316126 2.830288 36 H 4.063476 5.509224 6.983895 11.064587 2.767392 37 H 3.259820 6.386861 7.986380 10.144214 3.502097 38 H 3.782867 1.921800 4.055495 9.709724 1.934187 39 H 5.274205 3.558436 4.967590 11.522074 2.707974 40 H 7.583498 6.073430 5.796764 15.061155 4.731064 41 H 7.578960 5.317153 5.866985 13.988827 4.713754 42 H 6.398839 3.228127 2.151990 12.861067 4.013758 43 H 3.358569 7.331850 8.682589 7.747654 5.836285 44 H 7.091822 2.103190 2.149762 11.860798 4.960892 45 H 4.107132 8.280615 9.906165 5.634145 7.129239 46 H 2.447841 5.758813 7.916689 5.654756 4.827001 47 H 5.844701 9.673929 11.445815 3.492344 8.914523 48 H 4.843760 7.645870 9.794881 3.495262 7.227377 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702780 8.342752 6.607154 4.731102 27 C 5.219850 5.814737 7.061226 5.377013 4.120818 28 C 7.362437 7.829577 9.446207 7.682282 5.978375 29 C 6.582191 7.081379 8.331000 6.648940 5.506441 30 C 7.544770 8.000487 9.446835 7.705911 6.308196 31 C 8.919256 9.322059 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358560 6.879949 8.610872 6.914337 4.862317 46 H 4.565771 5.215239 6.215233 4.616292 3.711689 47 H 8.302441 8.732166 10.430352 8.657487 6.875673 48 H 7.044969 7.512948 8.580088 6.978035 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309853 6.818474 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577248 5.081565 26 C 9.130876 9.162280 2.511288 10.496554 10.527542 27 C 8.118186 7.584789 2.481637 9.420193 8.956445 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439074 8.753261 3.761651 10.724057 10.114596 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125254 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893080 4.125304 4.782724 4.170701 5.120300 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367628 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539909 45 H 9.254436 9.554126 2.745158 10.622529 10.893520 46 H 7.355416 6.624973 2.668190 8.612496 7.985072 47 H 11.257835 11.186764 4.656491 12.624894 12.563839 48 H 9.778554 8.835375 4.629256 11.008883 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805592 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631430 7.930228 0.000000 26 C 8.856886 3.029355 11.108789 1.403345 9.055449 27 C 7.956435 3.776030 9.766145 1.402929 7.724508 28 C 9.889618 4.412638 12.213304 2.425529 9.874070 29 C 9.089027 4.958489 11.000638 2.426025 8.664368 30 C 9.999939 5.220287 12.170216 2.803607 9.700670 31 C 11.223486 6.625640 13.440797 4.232593 10.773617 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641714 3.870379 34 H 2.648002 4.605606 5.111624 6.043719 4.137127 35 H 6.404071 4.865816 5.735767 4.895352 6.522057 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143056 39 H 4.692620 7.283770 3.373841 7.427694 4.288522 40 H 5.042613 8.511469 2.162420 9.983785 6.325012 41 H 5.782198 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166384 8.195487 3.149278 43 H 7.612265 1.080614 9.823250 2.949016 8.470717 44 H 3.135245 8.483088 6.222861 8.493043 1.081409 45 H 9.018857 2.733370 11.352798 2.164892 9.444855 46 H 7.345024 4.039228 8.860545 2.146571 7.005579 47 H 10.746970 5.073336 13.203911 3.408825 10.792055 48 H 9.408166 5.900113 11.153544 3.409494 8.755222 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076872 7.519646 8.393289 33 H 5.726196 4.945039 6.825800 6.182881 7.027896 34 H 7.074107 6.498774 8.292024 7.805563 8.620821 35 H 6.231098 4.685995 7.171660 5.872420 7.023134 36 H 7.688605 6.364370 8.747758 7.604499 8.716477 37 H 6.514676 5.552916 7.612930 6.804269 7.744575 38 H 6.945528 5.268775 7.798542 6.343957 7.541462 39 H 8.815688 7.029226 9.702188 8.105272 9.391209 40 H 11.151697 10.242960 12.388791 11.574242 12.588354 41 H 11.226538 9.500001 12.161286 10.580468 11.872501 42 H 9.177994 8.508215 10.291308 9.696848 10.532877 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617029 8.136635 10.323286 8.954043 10.023356 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344778 3.257870 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499027 4.713879 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708007 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583337 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796714 6.603376 6.120599 5.557136 42 H 11.802733 4.912388 3.586336 2.548796 6.839655 43 H 6.636522 5.146415 4.666350 5.387865 5.922139 44 H 10.998660 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841825 5.922699 7.089271 6.698146 46 H 4.598652 5.572175 4.465147 5.997043 3.825585 47 H 2.674798 8.955084 7.710600 9.129090 8.192159 48 H 2.675887 8.048521 6.678371 8.332633 6.087628 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950460 6.147348 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593359 6.664916 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143750 45 H 8.000834 6.729471 7.468071 9.319554 11.188587 46 H 5.531502 4.937819 4.364761 6.013017 9.487890 47 H 9.734440 8.528140 8.826496 10.758996 13.290942 48 H 7.849084 7.215572 6.434491 8.081290 11.917101 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291842 0.000000 45 H 11.664047 9.217059 2.261049 10.089220 0.000000 46 H 8.481987 7.961258 4.792172 7.392887 4.297025 47 H 13.211953 11.101073 4.708317 11.248221 2.453834 48 H 10.525192 10.105680 6.344596 8.925453 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798680659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 364. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 2830 2628. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 364. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000477 -0.000002363 -0.000001661 2 9 0.000000323 -0.000001752 -0.000000359 3 9 -0.000000172 0.000001086 0.000000231 4 8 -0.000000229 0.000001144 0.000000470 5 7 0.000000316 -0.000000802 0.000002058 6 7 0.000000070 -0.000000188 -0.000001097 7 7 -0.000000306 0.000000287 0.000003138 8 7 -0.000000031 -0.000000556 0.000003944 9 7 -0.000000217 0.000001814 -0.000000511 10 6 0.000000038 0.000000103 0.000000175 11 6 0.000000149 -0.000000296 -0.000001191 12 6 0.000000110 -0.000000917 0.000001079 13 6 -0.000000019 0.000000321 0.000000176 14 6 -0.000000082 0.000000805 -0.000002113 15 6 0.000000109 -0.000000837 -0.000001285 16 6 0.000000087 -0.000000598 0.000000014 17 6 -0.000000357 0.000001523 0.000000328 18 6 0.000000329 -0.000000921 -0.000001180 19 6 0.000000028 -0.000000355 -0.000000110 20 6 -0.000000352 0.000001781 0.000000476 21 6 0.000000185 -0.000001464 0.000003091 22 6 0.000000433 -0.000002127 -0.000001629 23 6 -0.000000147 0.000000851 0.000000191 24 6 -0.000000001 -0.000000359 -0.000001171 25 6 -0.000000150 0.000000155 0.000004064 26 6 0.000000248 -0.000001009 -0.000001334 27 6 -0.000000067 0.000000882 -0.000000714 28 6 0.000000175 -0.000000411 -0.000001320 29 6 -0.000000159 0.000001405 -0.000000455 30 6 -0.000000014 0.000000788 -0.000000832 31 6 -0.000000551 0.000001217 -0.000000450 32 1 0.000000232 -0.000001018 -0.000001531 33 1 0.000000139 -0.000001124 0.000001091 34 1 0.000000306 -0.000001884 0.000000788 35 1 -0.000000210 0.000001556 -0.000001870 36 1 -0.000000161 0.000001185 -0.000002117 37 1 0.000000006 0.000000532 -0.000003090 38 1 -0.000000263 0.000001167 0.000001395 39 1 -0.000000416 0.000002242 0.000000611 40 1 0.000000216 -0.000001089 -0.000000248 41 1 -0.000000500 0.000002712 0.000000678 42 1 0.000000250 -0.000002289 0.000002926 43 1 0.000000578 -0.000002896 -0.000001696 44 1 -0.000000337 0.000000936 0.000004741 45 1 0.000000410 -0.000001972 -0.000001605 46 1 -0.000000222 0.000001374 -0.000000541 47 1 0.000000187 -0.000000994 -0.000001334 48 1 -0.000000437 0.000002356 -0.000000221 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004741 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000277 RMS 0.000000043 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 92 DE= -5.46D-12 DEPred=-2.72D-12 R= 2.00D+00 Trust test= 2.00D+00 RLast= 2.93D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00062 0.00195 0.00281 0.00346 0.00527 Eigenvalues --- 0.00579 0.00975 0.01307 0.01473 0.01499 Eigenvalues --- 0.01799 0.01934 0.01965 0.02056 0.02064 Eigenvalues --- 0.02126 0.02134 0.02162 0.02164 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02222 0.02232 Eigenvalues --- 0.02241 0.02261 0.02269 0.02287 0.02471 Eigenvalues --- 0.02506 0.02679 0.02806 0.02914 0.03893 Eigenvalues --- 0.04840 0.04959 0.05452 0.05602 0.05686 Eigenvalues --- 0.05759 0.05839 0.06292 0.06628 0.06961 Eigenvalues --- 0.07417 0.08198 0.08486 0.09329 0.12405 Eigenvalues --- 0.14682 0.14716 0.15781 0.15968 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16011 0.16011 Eigenvalues --- 0.16063 0.16086 0.16153 0.16842 0.17393 Eigenvalues --- 0.17793 0.18861 0.19937 0.21957 0.22286 Eigenvalues --- 0.22726 0.22968 0.23411 0.23907 0.24100 Eigenvalues --- 0.24356 0.24673 0.24812 0.24901 0.25015 Eigenvalues --- 0.25079 0.25803 0.25866 0.26372 0.26825 Eigenvalues --- 0.27905 0.28472 0.29414 0.29639 0.30995 Eigenvalues --- 0.32603 0.32801 0.34351 0.34438 0.34493 Eigenvalues --- 0.34510 0.34580 0.34829 0.34989 0.35321 Eigenvalues --- 0.35393 0.35425 0.35482 0.35515 0.35549 Eigenvalues --- 0.35572 0.35647 0.35730 0.36049 0.36070 Eigenvalues --- 0.36602 0.41395 0.42123 0.42405 0.42587 Eigenvalues --- 0.42942 0.44463 0.45158 0.45620 0.46403 Eigenvalues --- 0.46707 0.46779 0.47364 0.47499 0.47637 Eigenvalues --- 0.47799 0.48826 0.49511 0.50279 0.52337 Eigenvalues --- 0.53276 0.54147 0.56001 0.57043 0.61480 Eigenvalues --- 0.63664 0.66929 1.26492 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 92 91 90 89 88 87 86 85 84 83 RFO step: Lambda=-2.26672396D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32587 0.67413 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000687 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 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1.98154 -0.00000 -0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 -0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 -0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 -0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 -0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 -0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 -0.00000 0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 -0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 -0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 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D78 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 -0.00000 0.00000 -0.00000 -3.13584 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00166 -0.00000 -0.00000 0.00000 -0.00000 0.00166 D89 -3.05097 -0.00000 -0.00001 0.00000 -0.00001 -3.05098 D90 0.09122 -0.00000 -0.00001 0.00000 -0.00001 0.09121 D91 0.09487 -0.00000 -0.00001 0.00000 -0.00001 0.09486 D92 -3.04612 -0.00000 -0.00001 0.00000 -0.00001 -3.04613 D93 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 -0.00000 0.00000 -0.00000 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-0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-4.706505D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720579 2.572125 2 9 0 -3.568669 -1.110798 1.745513 3 9 0 -7.012474 -1.111384 -1.421991 4 8 0 -0.870878 0.268633 -1.268132 5 7 0 -2.116383 2.042199 0.709461 6 7 0 1.546304 -1.023602 0.239130 7 7 0 -1.807981 2.736015 -0.408238 8 7 0 -3.470235 3.763709 0.716461 9 7 0 8.641680 0.969512 -1.663930 10 6 0 -1.557701 -0.217212 -0.142852 11 6 0 -0.888937 -1.569573 0.262739 12 6 0 -1.426312 0.804079 1.011951 13 6 0 -3.036610 -0.461807 -0.473751 14 6 0 -0.805616 -2.526559 -0.929588 15 6 0 0.475067 -1.390087 0.874461 16 6 0 -3.968622 -0.892784 0.471567 17 6 0 -3.517896 -0.263988 -1.770260 18 6 0 2.648261 -0.974209 1.063730 19 6 0 -5.305125 -1.117980 0.185325 20 6 0 -4.850768 -0.476832 -2.109094 21 6 0 -3.108931 2.666768 1.363146 22 6 0 2.400800 -1.320531 2.369779 23 6 0 -5.723942 -0.900683 -1.119205 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650083 3.756352 -0.359972 26 6 0 5.123702 -0.597693 1.256088 27 6 0 4.007704 -0.131775 -0.833831 28 6 0 6.332105 -0.203654 0.705806 29 6 0 5.211384 0.263972 -1.395401 30 6 0 6.383516 0.231319 -0.627075 31 6 0 7.628234 0.638160 -1.199054 32 1 0 -1.532963 -2.012616 1.028646 33 1 0 -0.366518 1.026408 1.160741 34 1 0 -1.844488 0.412602 1.939196 35 1 0 -0.148429 -2.116425 -1.697672 36 1 0 -1.795876 -2.689934 -1.362431 37 1 0 -0.407192 -3.492158 -0.607330 38 1 0 -1.058945 1.225552 -1.330604 39 1 0 -2.811904 0.059111 -2.526912 40 1 0 -5.991245 -1.450705 0.954942 41 1 0 -5.211339 -0.319940 -3.119402 42 1 0 -3.524143 2.297203 2.290473 43 1 0 3.083842 -1.358021 3.206305 44 1 0 -2.663335 4.517492 -1.128044 45 1 0 5.106107 -0.938974 2.285880 46 1 0 3.095992 -0.108513 -1.420087 47 1 0 7.239287 -0.232837 1.299872 48 1 0 5.250645 0.599881 -2.426234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082416 3.622696 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718929 3.128016 4.799544 7 N 5.939299 4.747277 6.551101 2.775889 1.351201 8 N 7.163228 4.982917 6.394292 4.786525 2.190105 9 N 9.353917 12.846969 15.793708 9.546552 11.068855 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098171 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228885 1.352935 3.591432 3.737842 3.478722 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976344 4.400748 5.650315 19 C 6.534260 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824601 6.104840 4.205182 1.342587 22 C 1.712817 6.005686 10.150419 5.144290 5.871077 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633728 11.135700 5.195173 6.600195 25 C 7.080879 5.382009 6.622174 4.019267 2.089699 26 C 4.705557 8.721246 12.438760 6.561798 7.725714 27 C 4.975189 8.063060 11.079256 4.914215 6.679249 28 C 6.080284 9.996461 13.543607 7.483479 8.741900 29 C 6.293189 9.425745 12.301017 6.083595 7.828710 30 C 6.768107 10.318742 13.486560 7.282759 8.792832 31 C 8.193123 11.708970 14.746557 8.507422 10.028525 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593845 2.073045 34 H 3.416207 2.308909 6.350448 3.354937 2.059554 35 H 4.380742 4.956295 6.942711 2.528822 5.192426 36 H 4.784364 3.910983 5.450529 3.101231 5.175766 37 H 3.818532 4.604529 7.068346 3.846455 5.940066 38 H 5.212958 4.606489 6.396415 0.977224 2.438638 39 H 6.468247 4.493885 4.498411 2.322931 3.858822 40 H 6.935518 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755336 5.460645 42 H 5.871158 3.451585 6.129381 4.880429 2.132232 43 H 2.447697 6.815492 11.109346 6.189217 6.696123 44 H 8.014980 6.383934 7.119386 4.613603 3.130920 45 H 4.437184 8.693288 12.674306 7.057880 7.971001 46 H 4.904183 7.446026 10.158092 3.987654 6.027387 47 H 6.780323 10.852711 14.535924 8.521789 9.646395 48 H 7.116509 9.905059 12.422601 6.238908 8.135476 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672053 12.655918 0.000000 10 C 3.229710 2.975672 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418837 1.547212 13 C 4.671929 3.426352 4.411307 11.825720 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886957 6.492456 8.871567 2.557872 16 C 5.521373 4.314001 4.689487 12.924713 2.578071 17 C 5.500980 3.711999 4.733751 12.222443 2.548138 18 C 1.377212 5.982521 7.746255 6.865803 4.440609 19 C 6.852290 5.237901 5.242119 14.222894 3.868109 20 C 6.836348 4.740660 5.279377 13.577048 3.844191 21 C 6.045946 2.198878 1.323639 12.252376 3.604398 22 C 2.314734 6.472000 7.940529 7.775840 4.816675 23 C 7.397071 5.391270 5.495945 14.497084 4.333354 24 C 2.453501 6.693214 8.587764 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703447 4.126699 26 C 3.743444 7.869678 9.652397 4.833095 6.836881 27 C 2.829327 6.498273 8.573084 4.834835 5.608787 28 C 4.877908 8.726039 10.574779 3.510855 7.935329 29 C 4.214540 7.507129 9.595760 3.512382 6.900792 30 C 5.071859 8.568665 10.553638 2.592162 7.968600 31 C 6.466815 9.698894 11.688210 1.163175 9.285937 32 H 3.329170 4.968880 6.100526 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440849 2.159829 34 H 4.055907 3.303033 3.920211 11.101909 2.194045 35 H 2.795995 5.287999 7.172058 9.316124 2.830287 36 H 4.063476 5.509225 6.983894 11.064584 2.767392 37 H 3.259818 6.386861 7.986380 10.144209 3.502097 38 H 3.782867 1.921800 4.055494 9.709726 1.934187 39 H 5.274205 3.558435 4.967587 11.522073 2.707974 40 H 7.583499 6.073432 5.796765 15.061156 4.731064 41 H 7.578959 5.317153 5.866982 13.988825 4.713754 42 H 6.398843 3.228127 2.151990 12.861077 4.013757 43 H 3.358569 7.331848 8.682590 7.747655 5.836285 44 H 7.091823 2.103190 2.149761 11.860805 4.960892 45 H 4.107133 8.280606 9.906157 5.634145 7.129237 46 H 2.447840 5.758831 7.916708 5.654755 4.827007 47 H 5.844701 9.673923 11.445811 3.492344 8.914521 48 H 4.843759 7.645887 9.794900 3.495262 7.227382 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446025 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172533 21 C 4.907735 2.534592 3.628692 6.126380 5.435249 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530079 24 C 4.940441 5.564981 7.047594 5.331953 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146236 26 C 6.171152 6.702779 8.342751 6.607156 4.731103 27 C 5.219849 5.814746 7.061229 5.377008 4.120818 28 C 7.362438 7.829578 9.446207 7.682282 5.978375 29 C 6.582190 7.081389 8.331002 6.648935 5.506440 30 C 7.544770 8.000492 9.446836 7.705908 6.308196 31 C 8.919256 9.322064 10.745925 9.012097 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124689 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621358 6.467097 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935831 6.405300 5.620933 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358561 6.879944 8.610871 6.914342 4.862318 46 H 4.565770 5.215253 6.215237 4.616284 3.711688 47 H 8.302441 8.732165 10.430351 8.657489 6.875673 48 H 7.044968 7.512960 8.580091 6.978028 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309851 6.818477 4.531539 4.997266 22 C 6.660009 7.299806 1.373659 8.012125 8.564892 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918214 7.803907 1.470274 9.269670 9.172501 25 C 4.903515 4.348005 7.244141 5.577249 5.081564 26 C 9.130877 9.162278 2.511288 10.496554 10.527541 27 C 8.118189 7.584790 2.481637 9.420195 8.956445 28 C 10.326410 10.156626 3.780551 11.684691 11.534945 29 C 9.439077 8.753261 3.761651 10.724059 10.114596 30 C 10.470787 9.979487 4.273669 11.794275 11.353722 31 C 11.816169 11.197159 5.702636 13.125254 12.561723 32 H 2.738028 3.851172 4.308382 3.967464 4.817871 33 H 4.139253 4.493003 3.619499 5.471716 5.749788 34 H 2.893080 4.125304 4.782728 4.170701 5.120300 35 H 4.560348 3.845790 4.092857 5.579793 4.996952 36 H 3.363648 3.002813 5.346057 4.145047 3.845477 37 H 4.539224 4.631411 4.297476 5.500434 5.576097 38 H 4.025095 2.908344 4.931041 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800968 7.092645 4.389421 5.367625 43 H 7.578423 8.339427 2.219835 8.919568 9.591038 44 H 5.790821 4.899517 7.948315 6.361017 5.539909 45 H 9.254436 9.554125 2.745159 10.622529 10.893518 46 H 7.355420 6.624975 2.668190 8.612498 7.985073 47 H 11.257835 11.186762 4.656491 12.624894 12.563838 48 H 9.778557 8.835376 4.629256 11.008885 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072184 8.852159 0.000000 24 C 7.805596 2.539338 9.806886 0.000000 25 C 2.089705 7.664052 5.631431 7.930231 0.000000 26 C 8.856885 3.029355 11.108789 1.403345 9.055445 27 C 7.956447 3.776030 9.766145 1.402929 7.724519 28 C 9.889620 4.412638 12.213303 2.425529 9.874068 29 C 9.089040 4.958489 11.000638 2.426025 8.664380 30 C 9.999947 5.220287 12.170216 2.803607 9.700676 31 C 11.223495 6.625640 13.440797 4.232593 10.773624 32 H 4.948960 4.213326 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641718 3.870379 34 H 2.648003 4.605608 5.111623 6.043724 4.137127 35 H 6.404071 4.865817 5.735765 4.895351 6.522057 36 H 6.152003 5.780723 4.323225 6.395746 6.579452 37 H 7.008177 4.632922 5.936800 5.357811 7.591616 38 H 3.679108 5.669675 5.131058 5.619077 3.143055 39 H 4.692617 7.283769 3.373841 7.427694 4.288521 40 H 5.042613 8.511471 2.162420 9.983786 6.325014 41 H 5.782195 9.438059 2.144950 9.846249 5.548931 42 H 1.081164 6.942567 5.166381 8.195492 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470716 44 H 3.135245 8.483086 6.222862 8.493045 1.081409 45 H 9.018850 2.733370 11.352798 2.164892 9.444845 46 H 7.345042 4.039228 8.860546 2.146571 7.005597 47 H 10.746968 5.073336 13.203910 3.408825 10.792050 48 H 9.408184 5.900114 11.153545 3.409494 8.755241 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726195 4.945051 6.825801 6.182892 7.027902 34 H 7.074108 6.498783 8.292026 7.805572 8.620827 35 H 6.231100 4.685990 7.171661 5.872414 7.023132 36 H 7.688607 6.364365 8.747758 7.604495 8.716474 37 H 6.514678 5.552908 7.612930 6.804260 7.744571 38 H 6.945525 5.268781 7.798539 6.343962 7.541464 39 H 8.815686 7.029226 9.702186 8.105272 9.391208 40 H 11.151697 10.242962 12.388792 11.574244 12.588355 41 H 11.226537 9.500000 12.161285 10.580467 11.872500 42 H 9.177995 8.508228 10.291311 9.696862 10.532885 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617024 8.136646 10.323283 8.954055 10.023361 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344784 3.257869 0.000000 34 H 9.981581 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253879 4.743354 0.000000 36 H 9.995837 2.499026 4.713880 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708009 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309262 4.529279 4.583337 3.537612 40 H 13.946084 4.494158 6.149471 4.651479 6.451205 41 H 13.017693 5.796715 6.603376 6.120598 5.557134 42 H 11.802743 4.912387 3.586337 2.548796 6.839654 43 H 6.636522 5.146415 4.666349 5.387867 5.922140 44 H 10.998666 6.969316 4.764617 5.189277 7.117449 45 H 4.581838 6.841827 5.922692 7.089268 6.698151 46 H 4.598652 5.572174 4.465164 5.997056 3.825575 47 H 2.674798 8.955085 7.710598 9.129091 8.192162 48 H 2.675887 8.048520 6.678385 8.332645 6.087620 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153661 4.698824 2.421694 0.000000 40 H 4.950457 6.147347 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778150 2.500402 4.299670 42 H 6.418891 7.185357 4.509749 5.359435 4.681565 43 H 6.816084 5.593359 6.664914 8.344931 9.350638 44 H 7.263223 8.337615 3.667692 4.675047 7.143752 45 H 8.000838 6.729478 7.468065 9.319552 11.188587 46 H 5.531494 4.937805 4.364772 6.013018 9.487893 47 H 9.734442 8.528143 8.826492 10.758994 13.290943 48 H 7.849078 7.215560 6.434500 8.081291 11.917103 41 42 43 44 45 41 H 0.000000 42 H 6.242020 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818812 4.166165 9.291839 0.000000 45 H 11.664046 9.217054 2.261048 10.089208 0.000000 46 H 8.481988 7.961276 4.792173 7.392906 4.297025 47 H 13.211951 11.101073 4.708317 11.248214 2.453834 48 H 10.525191 10.105698 6.344597 8.925472 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797834648 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3531. Iteration 1 A*A^-1 deviation from orthogonality is 1.71D-15 for 2791 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1647. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2544 2086. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000486 -0.000002386 -0.000001608 2 9 0.000000328 -0.000001745 -0.000000340 3 9 -0.000000224 0.000001080 0.000000223 4 8 -0.000000219 0.000001113 0.000000485 5 7 -0.000000098 -0.000000666 0.000002464 6 7 0.000000055 -0.000000192 -0.000001144 7 7 -0.000000064 0.000000302 0.000002797 8 7 0.000000033 -0.000000942 0.000004277 9 7 -0.000000363 0.000001769 -0.000000442 10 6 -0.000000047 0.000000037 0.000000115 11 6 0.000000063 -0.000000289 -0.000001241 12 6 0.000000161 -0.000001050 0.000001063 13 6 -0.000000093 0.000000330 0.000000152 14 6 -0.000000079 0.000000825 -0.000002132 15 6 0.000000257 -0.000000801 -0.000001295 16 6 0.000000128 -0.000000556 -0.000000138 17 6 -0.000000243 0.000001506 0.000000493 18 6 0.000000139 -0.000000926 -0.000001312 19 6 0.000000085 -0.000000354 -0.000000040 20 6 -0.000000323 0.000001793 0.000000438 21 6 0.000000114 -0.000001340 0.000003090 22 6 0.000000432 -0.000002156 -0.000001492 23 6 -0.000000168 0.000000840 0.000000225 24 6 0.000000154 -0.000000362 -0.000001059 25 6 -0.000000180 0.000000279 0.000003969 26 6 0.000000235 -0.000001030 -0.000001320 27 6 -0.000000170 0.000000875 -0.000000733 28 6 0.000000086 -0.000000510 -0.000001093 29 6 -0.000000275 0.000001442 -0.000000590 30 6 -0.000000146 0.000000746 -0.000000748 31 6 -0.000000048 0.000001381 -0.000000687 32 1 0.000000241 -0.000001019 -0.000001522 33 1 0.000000182 -0.000001094 0.000001098 34 1 0.000000316 -0.000001864 0.000000766 35 1 -0.000000225 0.000001545 -0.000001844 36 1 -0.000000136 0.000001190 -0.000002103 37 1 0.000000006 0.000000531 -0.000003082 38 1 -0.000000262 0.000001192 0.000001395 39 1 -0.000000429 0.000002232 0.000000606 40 1 0.000000201 -0.000001086 -0.000000260 41 1 -0.000000520 0.000002712 0.000000647 42 1 0.000000357 -0.000002218 0.000002720 43 1 0.000000582 -0.000002896 -0.000001688 44 1 -0.000000320 0.000000952 0.000004697 45 1 0.000000413 -0.000001981 -0.000001663 46 1 -0.000000243 0.000001395 -0.000000538 47 1 0.000000243 -0.000001005 -0.000001347 48 1 -0.000000421 0.000002401 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004697 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000138 RMS 0.000000023 Search for a local minimum. Step number 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= 2.64D-11 DEPred=-4.71D-12 R=-5.60D+00 Trust test=-5.60D+00 RLast= 2.00D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00233 0.00278 0.00350 0.00508 Eigenvalues --- 0.00560 0.00971 0.01305 0.01476 0.01495 Eigenvalues --- 0.01799 0.01912 0.01962 0.02054 0.02064 Eigenvalues --- 0.02125 0.02134 0.02157 0.02164 0.02177 Eigenvalues --- 0.02179 0.02192 0.02202 0.02220 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02287 0.02468 Eigenvalues --- 0.02506 0.02682 0.02790 0.02917 0.03881 Eigenvalues --- 0.04797 0.04954 0.05452 0.05598 0.05684 Eigenvalues --- 0.05735 0.05842 0.06276 0.06627 0.06951 Eigenvalues --- 0.07399 0.08128 0.08476 0.09326 0.12242 Eigenvalues --- 0.14205 0.14680 0.15743 0.15968 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16011 Eigenvalues --- 0.16059 0.16079 0.16142 0.16811 0.17391 Eigenvalues --- 0.17778 0.18854 0.19932 0.21958 0.22235 Eigenvalues --- 0.22692 0.22805 0.23395 0.23808 0.24102 Eigenvalues --- 0.24317 0.24673 0.24834 0.24898 0.25009 Eigenvalues --- 0.25076 0.25785 0.25859 0.26224 0.26792 Eigenvalues --- 0.27874 0.28384 0.29428 0.29630 0.30847 Eigenvalues --- 0.32608 0.32788 0.34304 0.34438 0.34489 Eigenvalues --- 0.34510 0.34552 0.34834 0.34941 0.35281 Eigenvalues --- 0.35395 0.35419 0.35477 0.35516 0.35542 Eigenvalues --- 0.35572 0.35642 0.35768 0.36006 0.36055 Eigenvalues --- 0.36575 0.41384 0.42106 0.42291 0.42434 Eigenvalues --- 0.42924 0.44169 0.45064 0.45627 0.46386 Eigenvalues --- 0.46682 0.46732 0.47326 0.47487 0.47611 Eigenvalues --- 0.47742 0.48854 0.49486 0.50281 0.52406 Eigenvalues --- 0.53266 0.54138 0.55974 0.56982 0.61410 Eigenvalues --- 0.63648 0.67047 1.26433 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 93 92 91 90 89 88 87 86 85 84 RFO step: Lambda=-3.92857983D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.81732 0.18268 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000302 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 -0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 -0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000014 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-5.229967D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572124 2 9 0 -3.568668 -1.110795 1.745514 3 9 0 -7.012476 -1.111382 -1.421987 4 8 0 -0.870879 0.268630 -1.268135 5 7 0 -2.116381 2.042199 0.709459 6 7 0 1.546304 -1.023603 0.239130 7 7 0 -1.807981 2.736014 -0.408242 8 7 0 -3.470231 3.763710 0.716460 9 7 0 8.641679 0.969518 -1.663926 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569575 0.262738 12 6 0 -1.426310 0.804078 1.011948 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526560 -0.929589 15 6 0 0.475066 -1.390089 0.874460 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517897 -0.263990 -1.770260 18 6 0 2.648261 -0.974211 1.063730 19 6 0 -5.305125 -1.117977 0.185328 20 6 0 -4.850770 -0.476833 -2.109093 21 6 0 -3.108926 2.666770 1.363145 22 6 0 2.400800 -1.320534 2.369779 23 6 0 -5.723943 -0.900682 -1.119202 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650081 3.756351 -0.359974 26 6 0 5.123701 -0.597695 1.256088 27 6 0 4.007704 -0.131772 -0.833830 28 6 0 6.332104 -0.203655 0.705807 29 6 0 5.211383 0.263976 -1.395399 30 6 0 6.383515 0.231322 -0.627072 31 6 0 7.628233 0.638165 -1.199051 32 1 0 -1.532964 -2.012617 1.028645 33 1 0 -0.366515 1.026407 1.160737 34 1 0 -1.844485 0.412602 1.939194 35 1 0 -0.148429 -2.116428 -1.697673 36 1 0 -1.795877 -2.689935 -1.362432 37 1 0 -0.407193 -3.492160 -0.607330 38 1 0 -1.058946 1.225549 -1.330608 39 1 0 -2.811906 0.059107 -2.526913 40 1 0 -5.991245 -1.450701 0.954946 41 1 0 -5.211341 -0.319942 -3.119401 42 1 0 -3.524137 2.297206 2.290474 43 1 0 3.083841 -1.358025 3.206304 44 1 0 -2.663335 4.517490 -1.128047 45 1 0 5.106106 -0.938979 2.285879 46 1 0 3.095991 -0.108509 -1.420085 47 1 0 7.239286 -0.232839 1.299872 48 1 0 5.250644 0.599888 -2.426231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082418 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939302 4.747275 6.551099 2.775889 1.351201 8 N 7.163229 4.982915 6.394293 4.786526 2.190105 9 N 9.353917 12.846967 15.793709 9.546552 11.068851 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824600 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195173 6.600193 25 C 7.080881 5.382007 6.622174 4.019268 2.089699 26 C 4.705557 8.721244 12.438760 6.561799 7.725712 27 C 4.975189 8.063058 11.079256 4.914215 6.679244 28 C 6.080284 9.996459 13.543607 7.483480 8.741898 29 C 6.293189 9.425743 12.301018 6.083595 7.828705 30 C 6.768107 10.318740 13.486561 7.282760 8.792828 31 C 8.193123 11.708968 14.746558 8.507423 10.028521 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894018 7.443749 2.593844 2.073045 34 H 3.416207 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101229 5.175766 37 H 3.818531 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755335 5.460646 42 H 5.871157 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189219 6.696123 44 H 8.014982 6.383932 7.119384 4.613603 3.130920 45 H 4.437184 8.693286 12.674306 7.057881 7.971000 46 H 4.904183 7.446024 10.158093 3.987653 6.027381 47 H 6.780323 10.852708 14.535924 8.521791 9.646393 48 H 7.116509 9.905057 12.422603 6.238907 8.135470 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672050 12.655912 0.000000 10 C 3.229709 2.975671 4.499326 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418833 1.547212 13 C 4.671929 3.426352 4.411307 11.825720 1.535088 14 C 3.025941 5.382493 7.026888 10.100159 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689487 12.924712 2.578071 17 C 5.500980 3.711998 4.733753 12.222444 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242119 14.222894 3.868109 20 C 6.836349 4.740659 5.279380 13.577050 3.844191 21 C 6.045943 2.198878 1.323639 12.252369 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495946 14.497084 4.333354 24 C 2.453501 6.693213 8.587760 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703443 4.126699 26 C 3.743444 7.869678 9.652394 4.833095 6.836881 27 C 2.829327 6.498270 8.573079 4.834835 5.608786 28 C 4.877908 8.726039 10.574775 3.510855 7.935328 29 C 4.214540 7.507125 9.595754 3.512382 6.900790 30 C 5.071859 8.568663 10.553633 2.592162 7.968599 31 C 6.466815 9.698892 11.688205 1.163175 9.285936 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440843 2.159829 34 H 4.055903 3.303034 3.920211 11.101904 2.194045 35 H 2.795995 5.287999 7.172059 9.316126 2.830288 36 H 4.063476 5.509224 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144213 3.502097 38 H 3.782867 1.921800 4.055495 9.709726 1.934187 39 H 5.274206 3.558436 4.967590 11.522074 2.707974 40 H 7.583498 6.073430 5.796764 15.061156 4.731064 41 H 7.578960 5.317152 5.866985 13.988827 4.713754 42 H 6.398840 3.228127 2.151990 12.861069 4.013758 43 H 3.358569 7.331850 8.682589 7.747655 5.836285 44 H 7.091822 2.103190 2.149761 11.860802 4.960892 45 H 4.107133 8.280608 9.906156 5.634145 7.129237 46 H 2.447840 5.758826 7.916702 5.654756 4.827006 47 H 5.844701 9.673923 11.445808 3.492344 8.914521 48 H 4.843759 7.645881 9.794893 3.495262 7.227380 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583061 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171152 6.702777 8.342751 6.607156 4.731103 27 C 5.219849 5.814741 7.061228 5.377010 4.120818 28 C 7.362438 7.829575 9.446207 7.682283 5.978375 29 C 6.582191 7.081384 8.331002 6.648937 5.506440 30 C 7.544770 8.000488 9.446836 7.705910 6.308196 31 C 8.919256 9.322060 10.745925 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358561 6.879943 8.610871 6.914342 4.862318 46 H 4.565770 5.215247 6.215236 4.616287 3.711688 47 H 8.302441 8.732162 10.430351 8.657489 6.875673 48 H 7.044968 7.512954 8.580091 6.978031 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081564 26 C 9.130876 9.162279 2.511288 10.496553 10.527541 27 C 8.118188 7.584790 2.481637 9.420194 8.956446 28 C 10.326409 10.156627 3.780551 11.684690 11.534946 29 C 9.439076 8.753262 3.761651 10.724058 10.114597 30 C 10.470786 9.979488 4.273669 11.794274 11.353723 31 C 11.816168 11.197160 5.702636 13.125254 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893080 4.125304 4.782724 4.170701 5.120300 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790820 4.899517 7.948316 6.361015 5.539909 45 H 9.254435 9.554125 2.745159 10.622528 10.893519 46 H 7.355419 6.624976 2.668190 8.612498 7.985073 47 H 11.257834 11.186763 4.656491 12.624893 12.563839 48 H 9.778556 8.835377 4.629256 11.008885 10.163585 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805592 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631430 7.930229 0.000000 26 C 8.856881 3.029355 11.108788 1.403345 9.055444 27 C 7.956441 3.776030 9.766146 1.402929 7.724515 28 C 9.889615 4.412638 12.213303 2.425529 9.874067 29 C 9.089033 4.958489 11.000639 2.426025 8.664376 30 C 9.999941 5.220287 12.170216 2.803607 9.700672 31 C 11.223488 6.625640 13.440797 4.232593 10.773620 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641714 3.870379 34 H 2.648002 4.605605 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522057 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288522 40 H 5.042613 8.511469 2.162420 9.983785 6.325012 41 H 5.782198 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166384 8.195487 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483087 6.222860 8.493044 1.081409 45 H 9.018848 2.733369 11.352797 2.164892 9.444846 46 H 7.345035 4.039228 8.860547 2.146571 7.005592 47 H 10.746964 5.073336 13.203910 3.408825 10.792049 48 H 9.408176 5.900114 11.153546 3.409494 8.755234 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726192 4.945045 6.825798 6.182886 7.027897 34 H 7.074104 6.498778 8.292022 7.805567 8.620822 35 H 6.231100 4.685992 7.171662 5.872416 7.023134 36 H 7.688607 6.364367 8.747759 7.604497 8.716476 37 H 6.514679 5.552912 7.612932 6.804264 7.744574 38 H 6.945526 5.268780 7.798540 6.343961 7.541464 39 H 8.815687 7.029227 9.702188 8.105273 9.391210 40 H 11.151696 10.242962 12.388791 11.574243 12.588355 41 H 11.226538 9.500002 12.161286 10.580469 11.872501 42 H 9.177990 8.508221 10.291305 9.696854 10.532878 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617024 8.136643 10.323283 8.954052 10.023359 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344779 3.257870 0.000000 34 H 9.981576 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499026 4.713879 4.530876 1.776339 37 H 9.054159 2.476453 4.852336 4.878295 1.774386 38 H 8.708008 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309260 4.529279 4.583337 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796714 6.603376 6.120599 5.557135 42 H 11.802735 4.912388 3.586336 2.548796 6.839655 43 H 6.636522 5.146414 4.666350 5.387865 5.922140 44 H 10.998663 6.969315 4.764617 5.189277 7.117450 45 H 4.581838 6.841826 5.922692 7.089265 6.698150 46 H 4.598652 5.572174 4.465157 5.997051 3.825578 47 H 2.674798 8.955085 7.710595 9.129087 8.192162 48 H 2.675887 8.048520 6.678378 8.332639 6.087623 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000837 6.729478 7.468067 9.319553 11.188586 46 H 5.531497 4.937810 4.364770 6.013019 9.487892 47 H 9.734442 8.528144 8.826493 10.758995 13.290941 48 H 7.849080 7.215565 6.434498 8.081292 11.917102 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664047 9.217050 2.261048 10.089211 0.000000 46 H 8.481989 7.961269 4.792173 7.392901 4.297025 47 H 13.211953 11.101067 4.708317 11.248215 2.453834 48 H 10.525194 10.105690 6.344597 8.925466 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798398838 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2594. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2417 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 1.80D-15 for 3461 3183. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000475 -0.000002388 -0.000001604 2 9 0.000000316 -0.000001749 -0.000000353 3 9 -0.000000237 0.000001079 0.000000215 4 8 -0.000000198 0.000001123 0.000000488 5 7 -0.000000051 -0.000000777 0.000002507 6 7 0.000000044 -0.000000206 -0.000001090 7 7 -0.000000066 0.000000324 0.000002815 8 7 0.000000062 -0.000000932 0.000004210 9 7 -0.000000347 0.000001773 -0.000000451 10 6 -0.000000052 0.000000049 0.000000113 11 6 0.000000076 -0.000000299 -0.000001226 12 6 0.000000185 -0.000001054 0.000001046 13 6 -0.000000101 0.000000322 0.000000176 14 6 -0.000000084 0.000000825 -0.000002123 15 6 0.000000255 -0.000000780 -0.000001340 16 6 0.000000150 -0.000000557 -0.000000110 17 6 -0.000000261 0.000001512 0.000000464 18 6 0.000000165 -0.000000924 -0.000001316 19 6 0.000000069 -0.000000358 -0.000000047 20 6 -0.000000322 0.000001797 0.000000428 21 6 0.000000116 -0.000001270 0.000003000 22 6 0.000000437 -0.000002144 -0.000001520 23 6 -0.000000148 0.000000837 0.000000232 24 6 0.000000137 -0.000000367 -0.000001065 25 6 -0.000000252 0.000000328 0.000004016 26 6 0.000000252 -0.000001016 -0.000001338 27 6 -0.000000152 0.000000879 -0.000000731 28 6 0.000000091 -0.000000491 -0.000001149 29 6 -0.000000239 0.000001435 -0.000000560 30 6 -0.000000134 0.000000743 -0.000000749 31 6 -0.000000138 0.000001353 -0.000000645 32 1 0.000000239 -0.000001020 -0.000001520 33 1 0.000000182 -0.000001097 0.000001095 34 1 0.000000308 -0.000001867 0.000000778 35 1 -0.000000220 0.000001546 -0.000001852 36 1 -0.000000139 0.000001188 -0.000002106 37 1 0.000000007 0.000000531 -0.000003087 38 1 -0.000000266 0.000001186 0.000001398 39 1 -0.000000432 0.000002240 0.000000605 40 1 0.000000204 -0.000001089 -0.000000255 41 1 -0.000000519 0.000002713 0.000000655 42 1 0.000000342 -0.000002242 0.000002753 43 1 0.000000587 -0.000002895 -0.000001687 44 1 -0.000000318 0.000000938 0.000004713 45 1 0.000000410 -0.000001977 -0.000001646 46 1 -0.000000239 0.000001388 -0.000000540 47 1 0.000000230 -0.000000999 -0.000001348 48 1 -0.000000424 0.000002388 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004713 RMS 0.000001282 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 0.000000018 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 Trust test= 0.00D+00 RLast= 7.50D-06 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00204 0.00272 0.00345 0.00523 Eigenvalues --- 0.00579 0.00974 0.01306 0.01477 0.01496 Eigenvalues --- 0.01799 0.01932 0.01965 0.02055 0.02064 Eigenvalues --- 0.02125 0.02134 0.02161 0.02164 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02221 0.02232 Eigenvalues --- 0.02241 0.02261 0.02269 0.02286 0.02468 Eigenvalues --- 0.02506 0.02680 0.02797 0.02913 0.03890 Eigenvalues --- 0.04837 0.04958 0.05452 0.05599 0.05684 Eigenvalues --- 0.05752 0.05842 0.06292 0.06621 0.06963 Eigenvalues --- 0.07406 0.08187 0.08482 0.09330 0.12382 Eigenvalues --- 0.14501 0.14692 0.15745 0.15968 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16012 Eigenvalues --- 0.16066 0.16083 0.16151 0.16838 0.17393 Eigenvalues --- 0.17786 0.18863 0.19973 0.21958 0.22246 Eigenvalues --- 0.22724 0.22872 0.23383 0.23888 0.24099 Eigenvalues --- 0.24319 0.24661 0.24845 0.24901 0.25022 Eigenvalues --- 0.25079 0.25796 0.25859 0.26280 0.26800 Eigenvalues --- 0.27902 0.28389 0.29423 0.29640 0.30934 Eigenvalues --- 0.32609 0.32797 0.34167 0.34437 0.34487 Eigenvalues --- 0.34513 0.34558 0.34830 0.34986 0.35327 Eigenvalues --- 0.35396 0.35423 0.35476 0.35518 0.35542 Eigenvalues --- 0.35571 0.35643 0.35786 0.36038 0.36069 Eigenvalues --- 0.36569 0.41348 0.42023 0.42384 0.42423 Eigenvalues --- 0.42924 0.44302 0.45066 0.45622 0.46376 Eigenvalues --- 0.46692 0.46807 0.47348 0.47504 0.47634 Eigenvalues --- 0.47787 0.48872 0.49484 0.50330 0.52307 Eigenvalues --- 0.53296 0.54191 0.55997 0.56973 0.61323 Eigenvalues --- 0.63683 0.66861 1.26483 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 94 93 92 91 90 89 88 87 86 85 RFO step: Lambda=-2.63742165D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.21767845D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 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0.00000 -0.00001 -0.00001 -2.16757 D66 0.94349 -0.00000 0.00000 -0.00001 -0.00001 0.94349 D67 -0.10284 -0.00000 0.00000 -0.00001 -0.00001 -0.10285 D68 3.00821 -0.00000 0.00000 -0.00001 -0.00001 3.00820 D69 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 -0.00000 0.00000 0.00000 0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 -0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 -0.00000 -0.00000 -3.13857 D78 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 0.00000 0.00000 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0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000124 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-1.475120D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720570 2.572124 2 9 0 -3.568670 -1.110804 1.745509 3 9 0 -7.012472 -1.111385 -1.421999 4 8 0 -0.870878 0.268642 -1.268128 5 7 0 -2.116390 2.042198 0.709471 6 7 0 1.546307 -1.023600 0.239128 7 7 0 -1.807989 2.736020 -0.408225 8 7 0 -3.470248 3.763703 0.716475 9 7 0 8.641688 0.969490 -1.663937 10 6 0 -1.557702 -0.217208 -0.142850 11 6 0 -0.888935 -1.569570 0.262736 12 6 0 -1.426316 0.804078 1.011956 13 6 0 -3.036610 -0.461805 -0.473752 14 6 0 -0.805613 -2.526551 -0.929594 15 6 0 0.475068 -1.390083 0.874459 16 6 0 -3.968622 -0.892786 0.471563 17 6 0 -3.517894 -0.263982 -1.770261 18 6 0 2.648263 -0.974205 1.063729 19 6 0 -5.305124 -1.117984 0.185320 20 6 0 -4.850766 -0.476827 -2.109097 21 6 0 -3.108941 2.666761 1.363156 22 6 0 2.400800 -1.320523 2.369779 23 6 0 -5.723940 -0.900683 -1.119210 24 6 0 3.942814 -0.566295 0.498530 25 6 0 -2.650095 3.756353 -0.359956 26 6 0 5.123699 -0.597668 1.256095 27 6 0 4.007713 -0.131804 -0.833842 28 6 0 6.332104 -0.203635 0.705812 29 6 0 5.211394 0.263937 -1.395414 30 6 0 6.383521 0.231308 -0.627079 31 6 0 7.628241 0.638143 -1.199059 32 1 0 -1.532960 -2.012616 1.028642 33 1 0 -0.366522 1.026410 1.160747 34 1 0 -1.844491 0.412597 1.939200 35 1 0 -0.148427 -2.116414 -1.697677 36 1 0 -1.795873 -2.689928 -1.362437 37 1 0 -0.407186 -3.492151 -0.607339 38 1 0 -1.058948 1.225561 -1.330597 39 1 0 -2.811902 0.059121 -2.526911 40 1 0 -5.991244 -1.450713 0.954934 41 1 0 -5.211336 -0.319931 -3.119405 42 1 0 -3.524153 2.297190 2.290481 43 1 0 3.083841 -1.358013 3.206305 44 1 0 -2.663349 4.517497 -1.128025 45 1 0 5.106100 -0.938924 2.285895 46 1 0 3.096004 -0.108561 -1.420104 47 1 0 7.239282 -0.232798 1.299884 48 1 0 5.250659 0.599823 -2.426254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617822 4.273519 6.296612 0.000000 5 N 5.082409 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332895 8.718930 3.128017 4.799551 7 N 5.939293 4.747276 6.551099 2.775890 1.351201 8 N 7.163220 4.982912 6.394286 4.786525 2.190105 9 N 9.353918 12.846976 15.793710 9.546557 11.068876 10 C 3.866010 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678898 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914639 4.098170 6.385159 2.816376 5.027737 15 C 1.750890 4.145907 7.836750 3.025495 4.303886 16 C 5.228883 1.352935 3.591432 3.737841 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664935 18 C 2.538598 6.255696 9.976345 4.400748 5.650319 19 C 6.534260 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665472 21 C 5.965225 3.824597 6.104836 4.205182 1.342587 22 C 1.712817 6.005686 10.150419 5.144287 5.871075 23 C 7.495346 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633731 11.135701 5.195174 6.600204 25 C 7.080872 5.382006 6.622170 4.019268 2.089699 26 C 4.705557 8.721245 12.438760 6.561795 7.725710 27 C 4.975190 8.063069 11.079259 4.914225 6.679277 28 C 6.080284 9.996462 13.543607 7.483478 8.741901 29 C 6.293190 9.425753 12.301020 6.083605 7.828740 30 C 6.768108 10.318748 13.486562 7.282764 8.792849 31 C 8.193124 11.708976 14.746560 8.507428 10.028544 32 H 2.769298 2.339076 6.069835 3.304185 4.108987 33 H 3.283194 3.894019 7.443749 2.593844 2.073045 34 H 3.416199 2.308909 6.350449 3.354936 2.059554 35 H 4.380745 4.956294 6.942708 2.528822 5.192427 36 H 4.784366 3.910981 5.450527 3.101233 5.175765 37 H 3.818538 4.604529 7.068346 3.846455 5.940066 38 H 5.212953 4.606489 6.396414 0.977224 2.438639 39 H 6.468245 4.493885 4.498411 2.322931 3.858822 40 H 6.935518 2.570878 2.609188 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460644 42 H 5.871150 3.451580 6.129377 4.880428 2.132232 43 H 2.447696 6.815493 11.109345 6.189214 6.696120 44 H 8.014973 6.383931 7.119382 4.613604 3.130920 45 H 4.437184 8.693285 12.674305 7.057873 7.970983 46 H 4.904184 7.446038 10.158097 3.987672 6.027429 47 H 6.780323 10.852710 14.535923 8.521785 9.646388 48 H 7.116510 9.905071 12.422606 6.238922 8.135517 6 7 8 9 10 6 N 0.000000 7 N 5.079873 0.000000 8 N 6.950680 2.254814 0.000000 9 N 7.611734 10.672075 12.655946 0.000000 10 C 3.229712 2.975672 4.499325 10.380245 0.000000 11 C 2.495805 4.453421 5.942462 10.049461 1.562252 12 C 3.574095 2.427960 3.608926 10.418851 1.547212 13 C 4.671930 3.426352 4.411304 11.825725 1.535087 14 C 3.025937 5.382494 7.026886 10.100151 2.552973 15 C 1.298270 4.886958 6.492457 8.871567 2.557871 16 C 5.521375 4.314000 4.689482 12.924718 2.578070 17 C 5.500981 3.711998 4.733748 12.222446 2.548138 18 C 1.377212 5.982525 7.746260 6.865803 4.440610 19 C 6.852292 5.237899 5.242114 14.222898 3.868109 20 C 6.836349 4.740659 5.279373 13.577051 3.844191 21 C 6.045952 2.198878 1.323639 12.252400 3.604397 22 C 2.314734 6.471998 7.940527 7.775841 4.816673 23 C 7.397072 5.391268 5.495940 14.497087 4.333354 24 C 2.453501 6.693223 8.587775 5.395767 5.548775 25 C 6.388790 1.323839 1.353296 11.703475 4.126699 26 C 3.743445 7.869673 9.652393 4.833095 6.836879 27 C 2.829326 6.498304 8.573119 4.834835 5.608797 28 C 4.877909 8.726040 10.574781 3.510855 7.935329 29 C 4.214539 7.507162 9.595798 3.512382 6.900802 30 C 5.071859 8.568683 10.553660 2.592162 7.968605 31 C 6.466815 9.698915 11.688236 1.163175 9.285943 32 H 3.329169 4.968880 6.100524 10.939213 2.143944 33 H 2.951413 2.731716 4.162123 9.440864 2.159829 34 H 4.055911 3.303034 3.920211 11.101921 2.194045 35 H 2.795993 5.288001 7.172057 9.316118 2.830287 36 H 4.063474 5.509227 6.983892 11.064579 2.767392 37 H 3.259813 6.386862 7.986379 10.144198 3.502097 38 H 3.782871 1.921802 4.055495 9.709738 1.934187 39 H 5.274206 3.558436 4.967585 11.522075 2.707974 40 H 7.583500 6.073430 5.796758 15.061161 4.731064 41 H 7.578959 5.317152 5.866978 13.988826 4.713754 42 H 6.398849 3.228127 2.151989 12.861100 4.013756 43 H 3.358569 7.331844 8.682587 7.747657 5.836283 44 H 7.091830 2.103190 2.149761 11.860835 4.960892 45 H 4.107135 8.280588 9.906136 5.634145 7.129231 46 H 2.447838 5.758879 7.916758 5.654755 4.827023 47 H 5.844702 9.673916 11.445804 3.492344 8.914519 48 H 4.843758 7.645934 9.794953 3.495262 7.227396 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073811 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825841 4.489545 17 C 3.570583 3.640904 1.397033 3.630759 4.919999 18 C 3.675298 4.446028 5.911360 4.279295 2.220710 19 C 4.439893 4.407131 2.451755 4.844863 5.827484 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628690 6.126379 5.435249 22 C 3.914589 4.583059 6.195845 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183565 6.530079 24 C 4.940441 5.564988 7.047596 5.331951 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702775 8.342750 6.607160 4.731103 27 C 5.219848 5.814767 7.061236 5.376996 4.120817 28 C 7.362438 7.829578 9.446207 7.682284 5.978375 29 C 6.582189 7.081410 8.331010 6.648923 5.506440 30 C 7.544770 8.000503 9.446840 7.705904 6.308196 31 C 8.919256 9.322077 10.745929 9.012091 7.718877 32 H 1.094381 2.818762 2.631191 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574816 34 H 2.766334 1.089913 2.829853 4.236489 3.124690 35 H 2.165782 4.183824 3.546452 1.090898 2.744483 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781974 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621356 6.467097 41 H 5.628821 5.714711 3.427687 5.392109 7.030744 42 H 5.099800 2.874880 3.935828 6.405297 5.620932 43 H 4.948970 5.461806 7.197634 5.796464 3.499176 44 H 6.491158 4.460857 5.035955 7.287604 6.982772 45 H 6.358564 6.879930 8.610867 6.914353 4.862320 46 H 4.565768 5.215285 6.215248 4.616263 3.711687 47 H 8.302442 8.732159 10.430349 8.657494 6.875673 48 H 7.044966 7.512989 8.580101 6.978011 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643828 6.823299 0.000000 19 C 1.385238 2.783487 8.003039 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768867 4.309849 6.818482 4.531534 4.997263 22 C 6.660009 7.299804 1.373659 8.012125 8.564891 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918216 7.803908 1.470274 9.269672 9.172501 25 C 4.903512 4.348003 7.244146 5.577245 5.081561 26 C 9.130876 9.162277 2.511289 10.496554 10.527539 27 C 8.118195 7.584795 2.481637 9.420200 8.956448 28 C 10.326411 10.156625 3.780551 11.684691 11.534944 29 C 9.439084 8.753266 3.761651 10.724064 10.114600 30 C 10.470792 9.979489 4.273669 11.794278 11.353724 31 C 11.816174 11.197162 5.702636 13.125258 12.561725 32 H 2.738029 3.851173 4.308382 3.967465 4.817872 33 H 4.139253 4.493002 3.619503 5.471716 5.749787 34 H 2.893081 4.125304 4.782730 4.170702 5.120301 35 H 4.560346 3.845788 4.092857 5.579791 4.996950 36 H 3.363646 3.002814 5.346057 4.145045 3.845477 37 H 4.539224 4.631411 4.297474 5.500434 5.576097 38 H 4.025094 2.908343 4.931042 5.081360 4.228720 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653322 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698914 4.800965 7.092649 4.389416 5.367622 43 H 7.578423 8.339426 2.219836 8.919568 9.591037 44 H 5.790818 4.899515 7.948320 6.361013 5.539906 45 H 9.254432 9.554121 2.745159 10.622526 10.893516 46 H 7.355430 6.624984 2.668190 8.612506 7.985079 47 H 11.257834 11.186760 4.656491 12.624893 12.563836 48 H 9.778567 8.835384 4.629256 11.008893 10.163590 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072180 8.852158 0.000000 24 C 7.805606 2.539339 9.806887 0.000000 25 C 2.089705 7.664050 5.631427 7.930242 0.000000 26 C 8.856881 3.029355 11.108788 1.403345 9.055440 27 C 7.956478 3.776031 9.766149 1.402929 7.724554 28 C 9.889621 4.412638 12.213303 2.425529 9.874070 29 C 9.089073 4.958490 11.000643 2.426026 8.664418 30 C 9.999966 5.220288 12.170218 2.803608 9.700697 31 C 11.223517 6.625641 13.440799 4.232594 10.773649 32 H 4.948958 4.213325 4.838799 5.688319 6.037979 33 H 3.201966 3.824646 6.133011 4.641726 3.870379 34 H 2.648002 4.605605 5.111624 6.043729 4.137127 35 H 6.404070 4.865819 5.735762 4.895350 6.522057 36 H 6.152001 5.780724 4.323224 6.395744 6.579453 37 H 7.008175 4.632924 5.936800 5.357806 7.591617 38 H 3.679108 5.669672 5.131057 5.619081 3.143056 39 H 4.692616 7.283767 3.373841 7.427694 4.288520 40 H 5.042609 8.511471 2.162420 9.983788 6.325010 41 H 5.782192 9.438058 2.144950 9.846249 5.548929 42 H 1.081164 6.942565 5.166377 8.195502 3.149278 43 H 7.612264 1.080614 9.823250 2.949017 8.470713 44 H 3.135245 8.483084 6.222858 8.493057 1.081409 45 H 9.018831 2.733369 11.352796 2.164893 9.444825 46 H 7.345086 4.039230 8.860553 2.146571 7.005649 47 H 10.746961 5.073335 13.203909 3.408825 10.792042 48 H 9.408230 5.900115 11.153551 3.409494 8.755295 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076872 7.519644 8.393288 33 H 5.726190 4.945076 6.825802 6.182917 7.027915 34 H 7.074104 6.498802 8.292026 7.805591 8.620837 35 H 6.231105 4.685977 7.171664 5.872402 7.023128 36 H 7.688611 6.364355 8.747760 7.604484 8.716470 37 H 6.514684 5.552888 7.612932 6.804241 7.744562 38 H 6.945521 5.268800 7.798539 6.343981 7.541473 39 H 8.815684 7.029231 9.702185 8.105277 9.391210 40 H 11.151697 10.242968 12.388792 11.574249 12.588359 41 H 11.226535 9.500003 12.161283 10.580470 11.872500 42 H 9.177991 8.508256 10.291313 9.696893 10.532903 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617019 8.136683 10.323285 8.954096 10.023384 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344799 3.257869 0.000000 34 H 9.981592 2.609181 1.779648 0.000000 35 H 8.265154 3.059497 4.253881 4.743354 0.000000 36 H 9.995832 2.499026 4.713881 4.530875 1.776339 37 H 9.054145 2.476454 4.852337 4.878295 1.774386 38 H 8.708020 4.034412 2.593436 3.459705 3.483187 39 H 10.540164 4.309263 4.529278 4.583337 3.537610 40 H 13.946088 4.494159 6.149471 4.651480 6.451203 41 H 13.017694 5.796716 6.603375 6.120599 5.557131 42 H 11.802764 4.912384 3.586338 2.548795 6.839652 43 H 6.636524 5.146414 4.666346 5.387863 5.922142 44 H 10.998693 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841829 5.922676 7.089254 6.698163 46 H 4.598652 5.572171 4.465203 5.997084 3.825552 47 H 2.674798 8.955086 7.710591 9.129085 8.192168 48 H 2.675887 8.048517 6.678419 8.332670 6.087602 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984360 4.817125 0.000000 39 H 3.153662 4.698824 2.421694 0.000000 40 H 4.950455 6.147347 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418887 7.185354 4.509749 5.359434 4.681559 43 H 6.816085 5.593362 6.664911 8.344929 9.350638 44 H 7.263224 8.337616 3.667694 4.675047 7.143747 45 H 8.000848 6.729494 7.468054 9.319547 11.188585 46 H 5.531477 4.937773 4.364804 6.013027 9.487900 47 H 9.734447 8.528150 8.826486 10.758991 13.290942 48 H 7.849062 7.215533 6.434528 8.081299 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242017 0.000000 43 H 10.483424 7.606894 0.000000 44 H 5.818809 4.166165 9.291836 0.000000 45 H 11.664043 9.217035 2.261045 10.089188 0.000000 46 H 8.481992 7.961317 4.792175 7.392960 4.297025 47 H 13.211949 11.101066 4.708316 11.248206 2.453833 48 H 10.525196 10.105740 6.344600 8.925530 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796058351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2441. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 3584 3030. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2441. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000498 -0.000002370 -0.000001731 2 9 0.000000348 -0.000001731 -0.000000346 3 9 -0.000000172 0.000001091 0.000000251 4 8 -0.000000256 0.000001159 0.000000441 5 7 0.000000080 -0.000000639 0.000002163 6 7 0.000000150 -0.000000182 -0.000001184 7 7 -0.000000222 0.000000282 0.000002992 8 7 -0.000000144 -0.000000601 0.000004194 9 7 -0.000000275 0.000001802 -0.000000483 10 6 0.000000022 0.000000080 0.000000202 11 6 0.000000080 -0.000000265 -0.000001230 12 6 0.000000104 -0.000000921 0.000001100 13 6 -0.000000026 0.000000338 0.000000110 14 6 -0.000000058 0.000000799 -0.000002129 15 6 0.000000085 -0.000000862 -0.000001172 16 6 0.000000044 -0.000000625 -0.000000045 17 6 -0.000000295 0.000001515 0.000000420 18 6 0.000000215 -0.000000911 -0.000001227 19 6 0.000000080 -0.000000342 -0.000000058 20 6 -0.000000377 0.000001765 0.000000487 21 6 0.000000258 -0.000001559 0.000003163 22 6 0.000000477 -0.000002144 -0.000001528 23 6 -0.000000159 0.000000857 0.000000142 24 6 0.000000114 -0.000000352 -0.000001130 25 6 0.000000019 0.000000048 0.000003929 26 6 0.000000165 -0.000001057 -0.000001318 27 6 -0.000000152 0.000000861 -0.000000658 28 6 0.000000164 -0.000000505 -0.000001091 29 6 -0.000000304 0.000001449 -0.000000584 30 6 -0.000000142 0.000000762 -0.000000788 31 6 -0.000000177 0.000001335 -0.000000620 32 1 0.000000219 -0.000001015 -0.000001534 33 1 0.000000121 -0.000001112 0.000001092 34 1 0.000000327 -0.000001877 0.000000763 35 1 -0.000000222 0.000001553 -0.000001849 36 1 -0.000000150 0.000001192 -0.000002112 37 1 0.000000001 0.000000530 -0.000003077 38 1 -0.000000235 0.000001166 0.000001388 39 1 -0.000000423 0.000002224 0.000000615 40 1 0.000000196 -0.000001083 -0.000000269 41 1 -0.000000508 0.000002708 0.000000667 42 1 0.000000274 -0.000002249 0.000002853 43 1 0.000000569 -0.000002897 -0.000001715 44 1 -0.000000341 0.000000967 0.000004696 45 1 0.000000417 -0.000001993 -0.000001669 46 1 -0.000000226 0.000001410 -0.000000526 47 1 0.000000248 -0.000001011 -0.000001360 48 1 -0.000000415 0.000002413 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004696 RMS 0.000001283 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 0.000000037 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= 0.00D+00 DEPred=-1.48D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 5.17D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00253 0.00269 0.00348 0.00508 Eigenvalues --- 0.00567 0.00973 0.01300 0.01481 0.01495 Eigenvalues --- 0.01800 0.01926 0.01964 0.02055 0.02064 Eigenvalues --- 0.02125 0.02134 0.02159 0.02164 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02221 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02286 0.02467 Eigenvalues --- 0.02507 0.02684 0.02787 0.02915 0.03883 Eigenvalues --- 0.04801 0.04957 0.05452 0.05598 0.05682 Eigenvalues --- 0.05738 0.05845 0.06292 0.06618 0.06958 Eigenvalues --- 0.07394 0.08166 0.08477 0.09328 0.12282 Eigenvalues --- 0.14274 0.14680 0.15728 0.15968 0.16001 Eigenvalues --- 0.16003 0.16004 0.16006 0.16010 0.16012 Eigenvalues --- 0.16058 0.16079 0.16146 0.16836 0.17386 Eigenvalues --- 0.17774 0.18859 0.19979 0.21959 0.22192 Eigenvalues --- 0.22700 0.22776 0.23387 0.23807 0.24106 Eigenvalues --- 0.24269 0.24671 0.24833 0.24901 0.25021 Eigenvalues --- 0.25078 0.25789 0.25859 0.26221 0.26776 Eigenvalues --- 0.27898 0.28378 0.29427 0.29632 0.30914 Eigenvalues --- 0.32589 0.32790 0.34018 0.34437 0.34482 Eigenvalues --- 0.34509 0.34550 0.34829 0.34963 0.35301 Eigenvalues --- 0.35395 0.35421 0.35476 0.35520 0.35540 Eigenvalues --- 0.35571 0.35638 0.35766 0.36035 0.36078 Eigenvalues --- 0.36459 0.41322 0.41963 0.42332 0.42404 Eigenvalues --- 0.42922 0.44076 0.45056 0.45627 0.46389 Eigenvalues --- 0.46697 0.46772 0.47319 0.47496 0.47619 Eigenvalues --- 0.47736 0.48861 0.49508 0.50292 0.52190 Eigenvalues --- 0.53245 0.54124 0.55966 0.56953 0.61275 Eigenvalues --- 0.63661 0.66819 1.26402 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 95 94 93 92 91 90 89 88 87 86 RFO step: Lambda=-2.43402916D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.93752401D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006633 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 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2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09949 A77 2.09204 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-0.98591 D11 1.09985 0.00000 0.00000 0.00000 0.00000 1.09985 D12 -3.12375 0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 D14 -2.07793 0.00000 0.00000 0.00000 0.00000 -2.07793 D15 -0.01836 0.00000 0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 0.00000 -0.00000 -0.00000 0.03548 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 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-0.00000 -0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 -0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 -0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 0.00000 0.00000 0.00000 0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 -0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93529 0.00000 0.00000 0.00002 0.00002 1.93531 D64 -1.23684 0.00000 0.00000 0.00001 0.00001 -1.23683 D65 -2.16757 0.00000 0.00000 0.00002 0.00002 -2.16755 D66 0.94349 0.00000 0.00000 0.00001 0.00001 0.94350 D67 -0.10285 0.00000 0.00000 0.00002 0.00002 -0.10283 D68 3.00820 0.00000 0.00000 0.00001 0.00001 3.00822 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13585 -0.00000 0.00000 0.00001 0.00001 -3.13583 D87 3.13892 -0.00000 0.00000 -0.00001 -0.00001 3.13891 D88 0.00166 -0.00000 0.00000 0.00001 0.00001 0.00166 D89 -3.05100 0.00000 0.00000 0.00010 0.00010 -3.05091 D90 0.09119 0.00000 0.00000 0.00010 0.00010 0.09129 D91 0.09484 0.00000 0.00000 0.00010 0.00010 0.09494 D92 -3.04615 0.00000 0.00000 0.00010 0.00010 -3.04605 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 0.00000 0.00001 0.00001 -3.13678 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01186 D103 0.00421 -0.00000 0.00000 0.00001 0.00001 0.00421 D104 -3.13035 0.00000 0.00000 0.00001 0.00001 -3.13033 D105 3.13763 -0.00000 0.00000 -0.00001 -0.00001 3.13762 D106 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00001 -0.00001 3.13249 D112 -0.00575 -0.00000 0.00000 -0.00001 -0.00001 -0.00576 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000444 0.000006 NO RMS Displacement 0.000066 0.000004 NO Predicted change in Energy=-2.432674D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720582 2.572133 2 9 0 -3.568668 -1.110776 1.745524 3 9 0 -7.012478 -1.111389 -1.421974 4 8 0 -0.870878 0.268613 -1.268142 5 7 0 -2.116372 2.042203 0.709437 6 7 0 1.546301 -1.023605 0.239136 7 7 0 -1.807970 2.736007 -0.408270 8 7 0 -3.470218 3.763717 0.716422 9 7 0 8.641668 0.969551 -1.663915 10 6 0 -1.557700 -0.217218 -0.142855 11 6 0 -0.888939 -1.569578 0.262748 12 6 0 -1.426305 0.804083 1.011937 13 6 0 -3.036610 -0.461813 -0.473749 14 6 0 -0.805621 -2.526574 -0.929570 15 6 0 0.475065 -1.390090 0.874469 16 6 0 -3.968622 -0.892775 0.471576 17 6 0 -3.517897 -0.264008 -1.770259 18 6 0 2.648259 -0.974214 1.063734 19 6 0 -5.305126 -1.117971 0.185339 20 6 0 -4.850771 -0.476852 -2.109089 21 6 0 -3.108917 2.666782 1.363117 22 6 0 2.400801 -1.320534 2.369784 23 6 0 -5.723944 -0.900688 -1.119193 24 6 0 3.942808 -0.566295 0.498535 25 6 0 -2.650068 3.756346 -0.360013 26 6 0 5.123714 -0.597780 1.256064 27 6 0 4.007683 -0.131683 -0.833798 28 6 0 6.332115 -0.203730 0.705785 29 6 0 5.211360 0.264075 -1.395365 30 6 0 6.383508 0.231338 -0.627065 31 6 0 7.628224 0.638190 -1.199042 32 1 0 -1.532968 -2.012612 1.028659 33 1 0 -0.366509 1.026410 1.160722 34 1 0 -1.844479 0.412617 1.939188 35 1 0 -0.148432 -2.116450 -1.697657 36 1 0 -1.795881 -2.689952 -1.362412 37 1 0 -0.407199 -3.492172 -0.607302 38 1 0 -1.058941 1.225532 -1.330622 39 1 0 -2.811906 0.059080 -2.526916 40 1 0 -5.991246 -1.450684 0.954960 41 1 0 -5.211343 -0.319970 -3.119398 42 1 0 -3.524128 2.297227 2.290449 43 1 0 3.083843 -1.358017 3.206310 44 1 0 -2.663320 4.517479 -1.128093 45 1 0 5.106132 -0.939142 2.285829 46 1 0 3.095958 -0.108357 -1.420033 47 1 0 7.239310 -0.232981 1.299828 48 1 0 5.250608 0.600058 -2.426175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617833 4.273519 6.296611 0.000000 5 N 5.082427 3.622694 6.201605 2.933888 0.000000 6 N 2.562503 5.332889 8.718927 3.128014 4.799535 7 N 5.939310 4.747275 6.551103 2.775888 1.351201 8 N 7.163239 4.982914 6.394294 4.786524 2.190105 9 N 9.353915 12.846958 15.793706 9.546543 11.068822 10 C 3.866019 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367570 2.392258 3.840714 12 C 3.678915 2.965561 6.387354 2.407070 1.449358 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914630 4.098175 6.385162 2.816374 5.027737 15 C 1.750890 4.145904 7.836748 3.025498 4.303884 16 C 5.228886 1.352935 3.591432 3.737841 3.478722 17 C 6.258854 3.616673 3.612679 2.746364 3.664939 18 C 2.538597 6.255691 9.976343 4.400749 5.650311 19 C 6.534261 2.334420 2.344899 4.868036 4.519903 20 C 7.402940 4.111410 2.355364 4.135512 4.665476 21 C 5.965244 3.824598 6.104842 4.205182 1.342587 22 C 1.712817 6.005685 10.150418 5.144296 5.871082 23 C 7.495347 3.591094 1.340295 4.994166 5.001907 24 C 3.980067 7.633722 11.135699 5.195171 6.600183 25 C 7.080891 5.382006 6.622177 4.019266 2.089699 26 C 4.705556 8.721251 12.438763 6.561812 7.725746 27 C 4.975187 8.063040 11.079247 4.914189 6.679177 28 C 6.080283 9.996464 13.543610 7.483489 8.741920 29 C 6.293188 9.425725 12.301009 6.083571 7.828639 30 C 6.768105 10.318733 13.486558 7.282753 8.792806 31 C 8.193122 11.708960 14.746555 8.507415 10.028494 32 H 2.769299 2.339076 6.069830 3.304185 4.108989 33 H 3.283214 3.894018 7.443750 2.593844 2.073044 34 H 3.416214 2.308908 6.350450 3.354937 2.059554 35 H 4.380737 4.956298 6.942714 2.528821 5.192426 36 H 4.784360 3.910989 5.450532 3.101229 5.175767 37 H 3.818523 4.604533 7.068347 3.846454 5.940066 38 H 5.212966 4.606488 6.396416 0.977224 2.438638 39 H 6.468250 4.493885 4.498411 2.322930 3.858825 40 H 6.935519 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755335 5.460649 42 H 5.871167 3.451581 6.129383 4.880428 2.132232 43 H 2.447697 6.815491 11.109345 6.189222 6.696126 44 H 8.014991 6.383931 7.119388 4.613602 3.130920 45 H 4.437183 8.693304 12.674312 7.057906 7.971072 46 H 4.904181 7.445994 10.158078 3.987602 6.027266 47 H 6.780323 10.852720 14.535930 8.521808 9.646440 48 H 7.116507 9.905031 12.422590 6.238869 8.135370 6 7 8 9 10 6 N 0.000000 7 N 5.079857 0.000000 8 N 6.950663 2.254814 0.000000 9 N 7.611735 10.672017 12.655874 0.000000 10 C 3.229706 2.975671 4.499325 10.380229 0.000000 11 C 2.495805 4.453419 5.942462 10.049462 1.562252 12 C 3.574080 2.427959 3.608926 10.418812 1.547212 13 C 4.671926 3.426353 4.411306 11.825713 1.535087 14 C 3.025942 5.382492 7.026887 10.100169 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521370 4.314001 4.689486 12.924705 2.578071 17 C 5.500978 3.712001 4.733753 12.222439 2.548138 18 C 1.377212 5.982518 7.746250 6.865802 4.440607 19 C 6.852288 5.237902 5.242119 14.222888 3.868109 20 C 6.836347 4.740663 5.279381 13.577046 3.844191 21 C 6.045936 2.198878 1.323639 12.252337 3.604397 22 C 2.314735 6.472006 7.940534 7.775837 4.816678 23 C 7.397069 5.391272 5.495947 14.497080 4.333354 24 C 2.453501 6.693202 8.587750 5.395767 5.548768 25 C 6.388773 1.323839 1.353296 11.703405 4.126699 26 C 3.743441 7.869713 9.652437 4.833095 6.836892 27 C 2.829331 6.498195 8.573000 4.834835 5.608762 28 C 4.877906 8.726062 10.574804 3.510855 7.935336 29 C 4.214543 7.507050 9.595673 3.512382 6.900768 30 C 5.071859 8.568638 10.553605 2.592162 7.968591 31 C 6.466816 9.698862 11.688171 1.163175 9.285928 32 H 3.329170 4.968880 6.100525 10.939217 2.143943 33 H 2.951394 2.731715 4.162122 9.440819 2.159829 34 H 4.055897 3.303034 3.920211 11.101883 2.194045 35 H 2.795997 5.287998 7.172057 9.316136 2.830288 36 H 4.063477 5.509225 6.983895 11.064596 2.767392 37 H 3.259823 6.386860 7.986380 10.144230 3.502097 38 H 3.782862 1.921799 4.055494 9.709708 1.934187 39 H 5.274204 3.558439 4.967590 11.522070 2.707974 40 H 7.583497 6.073432 5.796764 15.061150 4.731064 41 H 7.578958 5.317157 5.866987 13.988824 4.713754 42 H 6.398833 3.228127 2.151990 12.861039 4.013757 43 H 3.358569 7.331852 8.682593 7.747650 5.836287 44 H 7.091814 2.103190 2.149762 11.860761 4.960891 45 H 4.107126 8.280682 9.906246 5.634146 7.129259 46 H 2.447847 5.758696 7.916569 5.654756 4.826963 47 H 5.844698 9.673973 11.445870 3.492344 8.914536 48 H 4.843764 7.645766 9.794767 3.495262 7.227347 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487228 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570581 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446020 5.911358 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844867 5.827482 20 C 4.745079 4.807137 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435247 22 C 3.914590 4.583065 6.195847 4.756196 2.439112 23 C 5.072913 5.090940 2.798387 5.183567 6.530077 24 C 4.940441 5.564970 7.047591 5.331956 3.584022 25 C 5.644012 3.477887 4.237360 6.572783 6.146235 26 C 6.171148 6.702802 8.342759 6.607136 4.731100 27 C 5.219853 5.814690 7.061210 5.377041 4.120820 28 C 7.362435 7.829591 9.446212 7.682269 5.978373 29 C 6.582194 7.081335 8.330985 6.648966 5.506442 30 C 7.544770 8.000471 9.446830 7.705917 6.308196 31 C 8.919257 9.322041 10.745918 9.012108 7.718877 32 H 1.094381 2.818763 2.631187 2.151243 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766334 1.089913 2.829853 4.236489 3.124686 35 H 2.165782 4.183823 3.546456 1.090898 2.744481 36 H 2.172309 4.240566 2.700692 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759329 3.872777 2.130098 3.641745 4.947089 40 H 5.150420 5.091750 3.427674 5.621362 6.467096 41 H 5.628819 5.714712 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935831 6.405300 5.620930 43 H 4.948971 5.461811 7.197636 5.796460 3.499177 44 H 6.491157 4.460856 5.035956 7.287602 6.982770 45 H 6.358552 6.879997 8.610886 6.914300 4.862312 46 H 4.565778 5.215159 6.215206 4.616345 3.711692 47 H 8.302437 8.732196 10.430363 8.657464 6.875670 48 H 7.044975 7.512882 8.580065 6.978077 6.136836 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823298 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768871 4.309853 6.818472 4.531539 4.997270 22 C 6.660009 7.299808 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918210 7.803905 1.470273 9.269667 9.172499 25 C 4.903515 4.348007 7.244138 5.577249 5.081567 26 C 9.130883 9.162285 2.511288 10.496558 10.527546 27 C 8.118171 7.584776 2.481636 9.420181 8.956434 28 C 10.326414 10.156632 3.780551 11.684694 11.534949 29 C 9.439060 8.753248 3.761651 10.724045 10.114587 30 C 10.470781 9.979483 4.273668 11.794270 11.353720 31 C 11.816161 11.197155 5.702635 13.125249 12.561721 32 H 2.738027 3.851169 4.308383 3.967461 4.817867 33 H 4.139253 4.493003 3.619493 5.471716 5.749788 34 H 2.893081 4.125305 4.782721 4.170703 5.120302 35 H 4.560352 3.845791 4.092855 5.579797 4.996955 36 H 3.363653 3.002812 5.346057 4.145052 3.845477 37 H 4.539227 4.631410 4.297476 5.500436 5.576097 38 H 4.025094 2.908345 4.931041 5.081361 4.228722 39 H 3.351862 1.084131 6.616183 3.867547 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698918 4.800970 7.092639 4.389421 5.367628 43 H 7.578423 8.339429 2.219835 8.919568 9.591039 44 H 5.790821 4.899520 7.948312 6.361017 5.539913 45 H 9.254449 9.554137 2.745156 10.622538 10.893527 46 H 7.355392 6.624950 2.668190 8.612476 7.985054 47 H 11.257845 11.186773 4.656491 12.624902 12.563846 48 H 9.778533 8.835356 4.629256 11.008866 10.163569 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805582 2.539338 9.806884 0.000000 25 C 2.089705 7.664058 5.631433 7.930218 0.000000 26 C 8.856920 3.029356 11.108793 1.403345 9.055485 27 C 7.956370 3.776027 9.766135 1.402929 7.724435 28 C 9.889641 4.412638 12.213307 2.425529 9.874095 29 C 9.088962 4.958486 11.000628 2.426025 8.664293 30 C 9.999917 5.220285 12.170212 2.803607 9.700644 31 C 11.223459 6.625638 13.440793 4.232593 10.773586 32 H 4.948960 4.213327 4.838794 5.688320 6.037980 33 H 3.201965 3.824655 6.133012 4.641704 3.870378 34 H 2.648003 4.605608 5.111625 6.043711 4.137127 35 H 6.404070 4.865814 5.735768 4.895353 6.522056 36 H 6.152005 5.780720 4.323228 6.395748 6.579453 37 H 7.008177 4.632916 5.936801 5.357816 7.591616 38 H 3.679107 5.669680 5.131059 5.619071 3.143054 39 H 4.692620 7.283771 3.373841 7.427693 4.288524 40 H 5.042613 8.511470 2.162420 9.983782 6.325013 41 H 5.782199 9.438060 2.144950 9.846248 5.548936 42 H 1.081164 6.942570 5.166383 8.195478 3.149278 43 H 7.612269 1.080614 9.823250 2.949015 8.470721 44 H 3.135245 8.483092 6.222864 8.493033 1.081409 45 H 9.018930 2.733372 11.352806 2.164891 9.444931 46 H 7.344916 4.039224 8.860529 2.146571 7.005454 47 H 10.747019 5.073337 13.203918 3.408825 10.792108 48 H 9.408067 5.900110 11.153530 3.409494 8.755105 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809175 6.140476 8.076870 7.519651 8.393290 33 H 5.726223 4.944982 6.825817 6.182828 7.027877 34 H 7.074127 6.498732 8.292036 7.805522 8.620805 35 H 6.231078 4.686026 7.171647 5.872448 7.023141 36 H 7.688588 6.364395 8.747746 7.604524 8.716483 37 H 6.514647 5.552960 7.612910 6.804310 7.744586 38 H 6.945548 5.268733 7.798555 6.343916 7.541450 39 H 8.815694 7.029213 9.702193 8.105260 9.391206 40 H 11.151701 10.242949 12.388794 11.574231 12.588350 41 H 11.226541 9.499992 12.161289 10.580460 11.872499 42 H 9.178027 8.508155 10.291330 9.696787 10.532855 43 H 2.922754 4.322019 4.258670 5.322868 5.301755 44 H 9.617066 8.136559 10.323312 8.953963 10.023329 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344757 3.257871 0.000000 34 H 9.981557 2.609183 1.779648 0.000000 35 H 8.265170 3.059497 4.253876 4.743353 0.000000 36 H 9.995848 2.499026 4.713879 4.530878 1.776340 37 H 9.054174 2.476453 4.852334 4.878295 1.774386 38 H 8.707992 4.034412 2.593436 3.459705 3.483186 39 H 10.540158 4.309258 4.529279 4.583338 3.537612 40 H 13.946078 4.494156 6.149472 4.651481 6.451210 41 H 13.017693 5.796710 6.603377 6.120600 5.557135 42 H 11.802708 4.912387 3.586337 2.548796 6.839653 43 H 6.636518 5.146416 4.666353 5.387866 5.922137 44 H 10.998627 6.969315 4.764617 5.189277 7.117448 45 H 4.581839 6.841817 5.922758 7.089316 6.698108 46 H 4.598653 5.572183 4.465050 5.996974 3.825647 47 H 2.674798 8.955080 7.710635 9.129118 8.192136 48 H 2.675887 8.048528 6.678294 8.332573 6.087674 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153657 4.698822 2.421697 0.000000 40 H 4.950464 6.147351 6.059179 4.950865 0.000000 41 H 4.513224 6.281185 4.778152 2.500402 4.299670 42 H 6.418893 7.185357 4.509748 5.359438 4.681564 43 H 6.816082 5.593356 6.664919 8.344933 9.350637 44 H 7.263223 8.337614 3.667691 4.675051 7.143751 45 H 8.000798 6.729412 7.468110 9.319565 11.188596 46 H 5.531549 4.937898 4.364681 6.012993 9.487872 47 H 9.734418 8.528104 8.826522 10.759006 13.290950 48 H 7.849124 7.215637 6.434428 8.081271 11.917084 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606898 0.000000 44 H 5.818817 4.166166 9.291845 0.000000 45 H 11.664053 9.217130 2.261060 10.089299 0.000000 46 H 8.481973 7.961159 4.792165 7.392758 4.297024 47 H 13.211959 11.101120 4.708321 11.248277 2.453836 48 H 10.525180 10.105588 6.344589 8.925326 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481268 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802901815 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2648. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2648. Iteration 1 A^-1*A deviation from orthogonality is 2.81D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000408 -0.000002441 -0.000001624 2 9 0.000000303 -0.000001771 -0.000000300 3 9 -0.000000259 0.000001068 0.000000197 4 8 -0.000000122 0.000001045 0.000000451 5 7 -0.000000047 -0.000000771 0.000002429 6 7 -0.000000032 -0.000000225 -0.000001013 7 7 -0.000000119 0.000000287 0.000002899 8 7 0.000000047 -0.000000907 0.000004184 9 7 -0.000000461 0.000001737 -0.000000402 10 6 -0.000000031 0.000000035 0.000000212 11 6 0.000000080 -0.000000272 -0.000001204 12 6 0.000000233 -0.000001064 0.000001023 13 6 -0.000000137 0.000000306 0.000000037 14 6 -0.000000098 0.000000786 -0.000002183 15 6 0.000000360 -0.000000731 -0.000001333 16 6 0.000000138 -0.000000519 -0.000000073 17 6 -0.000000268 0.000001514 0.000000460 18 6 0.000000176 -0.000000947 -0.000001311 19 6 0.000000015 -0.000000372 -0.000000088 20 6 -0.000000352 0.000001796 0.000000442 21 6 0.000000174 -0.000001268 0.000002931 22 6 0.000000409 -0.000002127 -0.000001523 23 6 -0.000000070 0.000000867 0.000000270 24 6 0.000000137 -0.000000362 -0.000001047 25 6 -0.000000254 0.000000300 0.000004091 26 6 0.000000314 -0.000000965 -0.000001364 27 6 -0.000000128 0.000000900 -0.000000870 28 6 -0.000000047 -0.000000520 -0.000001068 29 6 -0.000000269 0.000001376 -0.000000498 30 6 -0.000000134 0.000000776 -0.000000808 31 6 -0.000000008 0.000001381 -0.000000712 32 1 0.000000314 -0.000001017 -0.000001493 33 1 0.000000196 -0.000001112 0.000001112 34 1 0.000000279 -0.000001864 0.000000767 35 1 -0.000000223 0.000001550 -0.000001847 36 1 -0.000000136 0.000001196 -0.000002095 37 1 -0.000000007 0.000000534 -0.000003096 38 1 -0.000000300 0.000001266 0.000001376 39 1 -0.000000410 0.000002247 0.000000614 40 1 0.000000232 -0.000001097 -0.000000221 41 1 -0.000000524 0.000002717 0.000000637 42 1 0.000000320 -0.000002194 0.000002757 43 1 0.000000611 -0.000002886 -0.000001686 44 1 -0.000000342 0.000000952 0.000004735 45 1 0.000000427 -0.000001970 -0.000001601 46 1 -0.000000210 0.000001373 -0.000000554 47 1 0.000000251 -0.000000992 -0.000001306 48 1 -0.000000434 0.000002382 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004735 RMS 0.000001282 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 0.000000048 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= -3.46D-11 DEPred=-2.43D-11 R= 1.42D+00 Trust test= 1.42D+00 RLast= 2.07D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00073 0.00189 0.00282 0.00347 0.00523 Eigenvalues --- 0.00582 0.00976 0.01309 0.01471 0.01501 Eigenvalues --- 0.01800 0.01935 0.01966 0.02056 0.02064 Eigenvalues --- 0.02126 0.02134 0.02161 0.02164 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02223 0.02232 Eigenvalues --- 0.02241 0.02261 0.02269 0.02288 0.02472 Eigenvalues --- 0.02506 0.02679 0.02812 0.02915 0.03896 Eigenvalues --- 0.04861 0.04965 0.05452 0.05601 0.05684 Eigenvalues --- 0.05759 0.05839 0.06295 0.06619 0.06954 Eigenvalues --- 0.07399 0.08208 0.08487 0.09332 0.12411 Eigenvalues --- 0.14680 0.14757 0.15726 0.15969 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16013 Eigenvalues --- 0.16051 0.16082 0.16153 0.16838 0.17382 Eigenvalues --- 0.17807 0.18861 0.19904 0.21957 0.22247 Eigenvalues --- 0.22729 0.22925 0.23381 0.23944 0.24104 Eigenvalues --- 0.24331 0.24672 0.24831 0.24898 0.25021 Eigenvalues --- 0.25081 0.25799 0.25860 0.26289 0.26815 Eigenvalues --- 0.27930 0.28403 0.29412 0.29626 0.31013 Eigenvalues --- 0.32618 0.32809 0.34125 0.34437 0.34484 Eigenvalues --- 0.34516 0.34561 0.34835 0.34996 0.35352 Eigenvalues --- 0.35397 0.35424 0.35478 0.35518 0.35549 Eigenvalues --- 0.35574 0.35647 0.35775 0.36049 0.36075 Eigenvalues --- 0.36515 0.41299 0.41931 0.42404 0.42497 Eigenvalues --- 0.42929 0.44345 0.45071 0.45617 0.46385 Eigenvalues --- 0.46690 0.46803 0.47341 0.47502 0.47642 Eigenvalues --- 0.47771 0.48889 0.49478 0.50383 0.52313 Eigenvalues --- 0.53285 0.54235 0.56016 0.57006 0.61250 Eigenvalues --- 0.63754 0.66717 1.26535 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 96 95 94 93 92 91 90 89 88 87 RFO step: Lambda=-4.22082139D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42268 0.57732 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 0.00000 1.90073 A20 1.87239 -0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 -0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 -0.00000 0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 -0.00000 0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 -0.00000 0.00000 -0.00000 1.99994 A46 2.07635 0.00000 -0.00000 0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 0.00000 2.20689 A48 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 -0.00000 0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 -0.00000 0.00000 2.12342 A51 2.06707 -0.00000 -0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 -0.00000 0.00000 0.00000 2.09459 A54 1.92777 0.00000 0.00000 -0.00000 0.00000 1.92777 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00281 0.00000 -0.00000 0.00000 0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 -0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 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D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 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 0.000037 0.000004 NO Predicted change in Energy=-3.160364D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720587 2.572124 2 9 0 -3.568667 -1.110789 1.745517 3 9 0 -7.012478 -1.111382 -1.421981 4 8 0 -0.870879 0.268624 -1.268139 5 7 0 -2.116377 2.042199 0.709453 6 7 0 1.546303 -1.023603 0.239131 7 7 0 -1.807978 2.736011 -0.408251 8 7 0 -3.470223 3.763713 0.716451 9 7 0 8.641675 0.969530 -1.663921 10 6 0 -1.557701 -0.217215 -0.142855 11 6 0 -0.888938 -1.569576 0.262739 12 6 0 -1.426307 0.804079 1.011944 13 6 0 -3.036611 -0.461809 -0.473751 14 6 0 -0.805619 -2.526565 -0.929585 15 6 0 0.475066 -1.390091 0.874461 16 6 0 -3.968622 -0.892780 0.471571 17 6 0 -3.517898 -0.263995 -1.770259 18 6 0 2.648260 -0.974213 1.063731 19 6 0 -5.305125 -1.117974 0.185333 20 6 0 -4.850772 -0.476838 -2.109091 21 6 0 -3.108920 2.666774 1.363139 22 6 0 2.400799 -1.320538 2.369779 23 6 0 -5.723944 -0.900682 -1.119198 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650076 3.756350 -0.359985 26 6 0 5.123703 -0.597714 1.256084 27 6 0 4.007698 -0.131751 -0.833822 28 6 0 6.332106 -0.203670 0.705804 29 6 0 5.211377 0.264001 -1.395390 30 6 0 6.383513 0.231328 -0.627069 31 6 0 7.628230 0.638174 -1.199047 32 1 0 -1.532965 -2.012616 1.028647 33 1 0 -0.366512 1.026407 1.160731 34 1 0 -1.844482 0.412605 1.939192 35 1 0 -0.148430 -2.116435 -1.697670 36 1 0 -1.795879 -2.689940 -1.362429 37 1 0 -0.407196 -3.492164 -0.607324 38 1 0 -1.058945 1.225543 -1.330613 39 1 0 -2.811907 0.059099 -2.526915 40 1 0 -5.991245 -1.450694 0.954952 41 1 0 -5.211344 -0.319949 -3.119399 42 1 0 -3.524129 2.297214 2.290469 43 1 0 3.083841 -1.358028 3.206305 44 1 0 -2.663330 4.517487 -1.128060 45 1 0 5.106111 -0.939016 2.285868 46 1 0 3.095983 -0.108474 -1.420073 47 1 0 7.239291 -0.232869 1.299864 48 1 0 5.250635 0.599930 -2.426217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082422 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332890 8.718929 3.128016 4.799539 7 N 5.939306 4.747274 6.551099 2.775889 1.351201 8 N 7.163233 4.982915 6.394296 4.786527 2.190105 9 N 9.353917 12.846963 15.793709 9.546550 11.068840 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385162 2.816374 5.027737 15 C 1.750889 4.145904 7.836749 3.025498 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255691 9.976344 4.400750 5.650312 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824600 6.104844 4.205184 1.342587 22 C 1.712817 6.005683 10.150418 5.144294 5.871079 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633723 11.135700 5.195173 6.600188 25 C 7.080886 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721244 12.438761 6.561803 7.725717 27 C 4.975189 8.063053 11.079255 4.914209 6.679226 28 C 6.080283 9.996458 13.543608 7.483482 8.741899 29 C 6.293189 9.425737 12.301017 6.083589 7.828686 30 C 6.768107 10.318737 13.486561 7.282758 8.792819 31 C 8.193123 11.708964 14.746558 8.507421 10.028511 32 H 2.769297 2.339076 6.069832 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942715 2.528821 5.192427 36 H 4.784361 3.910988 5.450532 3.101228 5.175766 37 H 3.818527 4.604531 7.068347 3.846454 5.940066 38 H 5.212964 4.606489 6.396415 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935516 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755335 5.460647 42 H 5.871160 3.451585 6.129387 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189221 6.696125 44 H 8.014987 6.383931 7.119385 4.613603 3.130920 45 H 4.437184 8.693289 12.674307 7.057887 7.971014 46 H 4.904183 7.446016 10.158090 3.987641 6.027352 47 H 6.780323 10.852709 14.535925 8.521795 9.646400 48 H 7.116508 9.905050 12.422601 6.238897 8.135443 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611735 10.672039 12.655897 0.000000 10 C 3.229708 2.975671 4.499327 10.380235 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418825 1.547212 13 C 4.671928 3.426351 4.411309 11.825718 1.535088 14 C 3.025942 5.382492 7.026888 10.100163 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313999 4.689488 12.924710 2.578071 17 C 5.500980 3.711998 4.733756 12.222443 2.548138 18 C 1.377212 5.982520 7.746250 6.865803 4.440608 19 C 6.852289 5.237898 5.242121 14.222892 3.868109 20 C 6.836348 4.740659 5.279382 13.577050 3.844191 21 C 6.045939 2.198878 1.323639 12.252356 3.604399 22 C 2.314734 6.472005 7.940529 7.775839 4.816676 23 C 7.397071 5.391268 5.495949 14.497084 4.333354 24 C 2.453501 6.693209 8.587754 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703430 4.126699 26 C 3.743443 7.869684 9.652400 4.833095 6.836882 27 C 2.829328 6.498250 8.573057 4.834835 5.608779 28 C 4.877908 8.726042 10.574777 3.510855 7.935329 29 C 4.214541 7.507105 9.595731 3.512382 6.900784 30 C 5.071859 8.568655 10.553621 2.592162 7.968596 31 C 6.466816 9.698882 11.688191 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951398 2.731716 4.162122 9.440834 2.159829 34 H 4.055900 3.303034 3.920211 11.101895 2.194045 35 H 2.795996 5.287999 7.172060 9.316130 2.830288 36 H 4.063477 5.509223 6.983897 11.064590 2.767392 37 H 3.259822 6.386860 7.986381 10.144220 3.502097 38 H 3.782866 1.921800 4.055496 9.709721 1.934187 39 H 5.274206 3.558436 4.967592 11.522074 2.707974 40 H 7.583498 6.073429 5.796765 15.061154 4.731064 41 H 7.578960 5.317153 5.866988 13.988828 4.713754 42 H 6.398835 3.228127 2.151990 12.861055 4.013759 43 H 3.358569 7.331853 8.682590 7.747654 5.836286 44 H 7.091819 2.103190 2.149762 11.860788 4.960892 45 H 4.107131 8.280624 9.906172 5.634146 7.129241 46 H 2.447842 5.758794 7.916668 5.654756 4.826995 47 H 5.844701 9.673933 11.445817 3.492344 8.914524 48 H 4.843761 7.645852 9.794859 3.495262 7.227372 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446021 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183568 6.530078 24 C 4.940441 5.564974 7.047593 5.331956 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702780 8.342752 6.607153 4.731102 27 C 5.219850 5.814727 7.061224 5.377018 4.120819 28 C 7.362437 7.829576 9.446207 7.682281 5.978374 29 C 6.582191 7.081370 8.330998 6.648945 5.506441 30 C 7.544770 8.000481 9.446834 7.705913 6.308196 31 C 8.919257 9.322052 10.745923 9.012103 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099803 2.874880 3.935835 6.405302 5.620930 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358559 6.879953 8.610874 6.914333 4.862317 46 H 4.565772 5.215224 6.215229 4.616301 3.711689 47 H 8.302440 8.732167 10.430353 8.657485 6.875672 48 H 7.044970 7.512934 8.580085 6.978043 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309856 6.818471 4.531541 4.997271 22 C 6.660008 7.299807 1.373659 8.012123 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269668 9.172502 25 C 4.903514 4.348007 7.244139 5.577248 5.081566 26 C 9.130876 9.162281 2.511288 10.496554 10.527543 27 C 8.118183 7.584788 2.481637 9.420191 8.956444 28 C 10.326410 10.156628 3.780551 11.684690 11.534947 29 C 9.439071 8.753259 3.761651 10.724055 10.114596 30 C 10.470784 9.979487 4.273669 11.794273 11.353723 31 C 11.816166 11.197159 5.702636 13.125253 12.561725 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619494 5.471715 5.749788 34 H 2.893080 4.125305 4.782722 4.170701 5.120301 35 H 4.560351 3.845792 4.092857 5.579797 4.996956 36 H 3.363652 3.002812 5.346058 4.145052 3.845477 37 H 4.539226 4.631410 4.297478 5.500436 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698922 4.800974 7.092637 4.389426 5.367632 43 H 7.578421 8.339428 2.219835 8.919566 9.591038 44 H 5.790820 4.899518 7.948314 6.361015 5.539910 45 H 9.254437 9.554128 2.745158 10.622529 10.893521 46 H 7.355412 6.624971 2.668190 8.612493 7.985070 47 H 11.257835 11.186766 4.656491 12.624894 12.563841 48 H 9.778551 8.835373 4.629256 11.008881 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072188 8.852158 0.000000 24 C 7.805586 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631431 7.930224 0.000000 26 C 8.856886 3.029356 11.108789 1.403345 9.055451 27 C 7.956421 3.776029 9.766143 1.402929 7.724494 28 C 9.889616 4.412638 12.213304 2.425529 9.874070 29 C 9.089012 4.958488 11.000637 2.426025 8.664353 30 C 9.999930 5.220287 12.170216 2.803607 9.700662 31 C 11.223476 6.625640 13.440797 4.232594 10.773608 32 H 4.948961 4.213325 4.838795 5.688319 6.037980 33 H 3.201964 3.824651 6.133011 4.641709 3.870379 34 H 2.648002 4.605606 5.111624 6.043715 4.137127 35 H 6.404072 4.865816 5.735769 4.895353 6.522057 36 H 6.152006 5.780722 4.323228 6.395748 6.579452 37 H 7.008178 4.632920 5.936801 5.357815 7.591617 38 H 3.679109 5.669679 5.131057 5.619076 3.143056 39 H 4.692622 7.283771 3.373841 7.427695 4.288524 40 H 5.042615 8.511468 2.162420 9.983783 6.325012 41 H 5.782201 9.438060 2.144950 9.846250 5.548934 42 H 1.081164 6.942564 5.166387 8.195480 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470720 44 H 3.135245 8.483090 6.222861 8.493040 1.081409 45 H 9.018863 2.733370 11.352799 2.164892 9.444863 46 H 7.345004 4.039227 8.860543 2.146571 7.005558 47 H 10.746971 5.073336 13.203912 3.408825 10.792059 48 H 9.408146 5.900113 11.153543 3.409494 8.755200 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076872 7.519647 8.393289 33 H 5.726196 4.945027 6.825799 6.182869 7.027889 34 H 7.074106 6.498764 8.292022 7.805553 8.620815 35 H 6.231096 4.686001 7.171659 5.872425 7.023137 36 H 7.688604 6.364374 8.747757 7.604504 8.716479 37 H 6.514674 5.552925 7.612929 6.804278 7.744580 38 H 6.945531 5.268769 7.798543 6.343950 7.541460 39 H 8.815690 7.029225 9.702190 8.105271 9.391210 40 H 11.151696 10.242958 12.388790 11.574240 12.588353 41 H 11.226539 9.500001 12.161288 10.580468 11.872502 42 H 9.177993 8.508201 10.291304 9.696833 10.532867 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617032 8.136621 10.323286 8.954028 10.023348 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344770 3.257870 0.000000 34 H 9.981568 2.609183 1.779648 0.000000 35 H 8.265164 3.059497 4.253877 4.743353 0.000000 36 H 9.995843 2.499027 4.713879 4.530877 1.776339 37 H 9.054166 2.476453 4.852335 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483186 39 H 10.540163 4.309259 4.529279 4.583338 3.537613 40 H 13.946082 4.494157 6.149471 4.651480 6.451209 41 H 13.017696 5.796712 6.603376 6.120599 5.557137 42 H 11.802722 4.912389 3.586336 2.548796 6.839656 43 H 6.636521 5.146414 4.666352 5.387865 5.922139 44 H 10.998651 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922705 7.089274 6.698141 46 H 4.598653 5.572176 4.465129 5.997030 3.825595 47 H 2.674798 8.955084 7.710601 9.129091 8.192157 48 H 2.675887 8.048522 6.678355 8.332620 6.087636 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153657 4.698823 2.421695 0.000000 40 H 4.950463 6.147350 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418895 7.185359 4.509751 5.359441 4.681569 43 H 6.816083 5.593358 6.664919 8.344933 9.350635 44 H 7.263222 8.337615 3.667693 4.675050 7.143749 45 H 8.000830 6.729464 7.468077 9.319556 11.188587 46 H 5.531509 4.937832 4.364748 6.013014 9.487888 47 H 9.734438 8.528138 8.826499 10.758999 13.290942 48 H 7.849092 7.215584 6.434480 8.081288 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242028 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664049 9.217063 2.261051 10.089229 0.000000 46 H 8.481987 7.961240 4.792171 7.392866 4.297025 47 H 13.211955 11.101073 4.708318 11.248226 2.453834 48 H 10.525192 10.105661 6.344596 8.925430 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799370031 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2095. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1623 966. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2095. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1329 381. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000483 -0.000002370 -0.000001603 2 9 0.000000323 -0.000001754 -0.000000342 3 9 -0.000000185 0.000001086 0.000000225 4 8 -0.000000200 0.000001125 0.000000476 5 7 0.000000204 -0.000000824 0.000002245 6 7 0.000000079 -0.000000185 -0.000001093 7 7 -0.000000220 0.000000329 0.000002982 8 7 0.000000025 -0.000000718 0.000004026 9 7 -0.000000284 0.000001802 -0.000000479 10 6 0.000000011 0.000000088 0.000000132 11 6 0.000000114 -0.000000306 -0.000001202 12 6 0.000000150 -0.000001002 0.000001065 13 6 -0.000000042 0.000000318 0.000000210 14 6 -0.000000090 0.000000816 -0.000002112 15 6 0.000000170 -0.000000815 -0.000001325 16 6 0.000000093 -0.000000574 -0.000000053 17 6 -0.000000342 0.000001515 0.000000351 18 6 0.000000277 -0.000000925 -0.000001217 19 6 0.000000041 -0.000000353 -0.000000096 20 6 -0.000000339 0.000001787 0.000000459 21 6 0.000000111 -0.000001346 0.000003065 22 6 0.000000422 -0.000002134 -0.000001622 23 6 -0.000000155 0.000000844 0.000000223 24 6 0.000000046 -0.000000364 -0.000001132 25 6 -0.000000208 0.000000238 0.000004068 26 6 0.000000219 -0.000001030 -0.000001358 27 6 -0.000000106 0.000000890 -0.000000690 28 6 0.000000139 -0.000000488 -0.000001188 29 6 -0.000000274 0.000001436 -0.000000527 30 6 -0.000000117 0.000000751 -0.000000763 31 6 -0.000000259 0.000001306 -0.000000589 32 1 0.000000238 -0.000001018 -0.000001525 33 1 0.000000167 -0.000001113 0.000001092 34 1 0.000000302 -0.000001875 0.000000788 35 1 -0.000000209 0.000001554 -0.000001869 36 1 -0.000000152 0.000001186 -0.000002113 37 1 0.000000006 0.000000531 -0.000003089 38 1 -0.000000276 0.000001174 0.000001405 39 1 -0.000000414 0.000002242 0.000000605 40 1 0.000000216 -0.000001086 -0.000000247 41 1 -0.000000506 0.000002711 0.000000667 42 1 0.000000297 -0.000002267 0.000002850 43 1 0.000000579 -0.000002897 -0.000001694 44 1 -0.000000331 0.000000923 0.000004745 45 1 0.000000421 -0.000001990 -0.000001627 46 1 -0.000000221 0.000001398 -0.000000540 47 1 0.000000222 -0.000001009 -0.000001345 48 1 -0.000000423 0.000002394 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004745 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000020 Search for a local minimum. Step number 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 97 DE= 3.59D-11 DEPred=-3.16D-11 R=-1.14D+00 Trust test=-1.14D+00 RLast= 1.24D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00079 0.00247 0.00281 0.00351 0.00506 Eigenvalues --- 0.00563 0.00971 0.01301 0.01482 0.01495 Eigenvalues --- 0.01800 0.01918 0.01963 0.02055 0.02064 Eigenvalues --- 0.02125 0.02134 0.02157 0.02163 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02221 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02288 0.02468 Eigenvalues --- 0.02506 0.02681 0.02792 0.02920 0.03874 Eigenvalues --- 0.04791 0.04952 0.05451 0.05598 0.05683 Eigenvalues --- 0.05734 0.05840 0.06270 0.06625 0.06952 Eigenvalues --- 0.07396 0.08122 0.08476 0.09326 0.12230 Eigenvalues --- 0.14188 0.14670 0.15723 0.15969 0.16001 Eigenvalues --- 0.16003 0.16004 0.16005 0.16009 0.16013 Eigenvalues --- 0.16046 0.16077 0.16141 0.16813 0.17387 Eigenvalues --- 0.17781 0.18859 0.19913 0.21958 0.22210 Eigenvalues --- 0.22682 0.22786 0.23374 0.23789 0.24108 Eigenvalues --- 0.24289 0.24672 0.24829 0.24906 0.25016 Eigenvalues --- 0.25077 0.25788 0.25856 0.26230 0.26806 Eigenvalues --- 0.27897 0.28378 0.29439 0.29624 0.30870 Eigenvalues --- 0.32570 0.32792 0.34161 0.34437 0.34486 Eigenvalues --- 0.34514 0.34550 0.34827 0.34931 0.35272 Eigenvalues --- 0.35396 0.35421 0.35478 0.35522 0.35540 Eigenvalues --- 0.35573 0.35641 0.35749 0.36029 0.36078 Eigenvalues --- 0.36559 0.41263 0.41909 0.42278 0.42405 Eigenvalues --- 0.42930 0.44111 0.45068 0.45630 0.46383 Eigenvalues --- 0.46697 0.46754 0.47329 0.47489 0.47613 Eigenvalues --- 0.47721 0.48859 0.49493 0.50352 0.52223 Eigenvalues --- 0.53254 0.54153 0.55925 0.56976 0.61280 Eigenvalues --- 0.63689 0.66948 1.26228 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 97 96 95 94 93 92 91 90 89 88 RFO step: Lambda=-4.93424663D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.76196 0.23804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 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 0.000054 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.406492D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720580 2.572128 2 9 0 -3.568669 -1.110789 1.745518 3 9 0 -7.012476 -1.111386 -1.421985 4 8 0 -0.870878 0.268625 -1.268136 5 7 0 -2.116380 2.042201 0.709452 6 7 0 1.546303 -1.023602 0.239133 7 7 0 -1.807979 2.736012 -0.408251 8 7 0 -3.470229 3.763712 0.716446 9 7 0 8.641676 0.969527 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888938 -1.569575 0.262743 12 6 0 -1.426309 0.804081 1.011945 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805618 -2.526565 -0.929580 15 6 0 0.475066 -1.390088 0.874464 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517896 -0.263997 -1.770260 18 6 0 2.648261 -0.974211 1.063732 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850769 -0.476840 -2.109092 21 6 0 -3.108926 2.666774 1.363135 22 6 0 2.400801 -1.320532 2.369781 23 6 0 -5.723942 -0.900685 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756349 -0.359988 26 6 0 5.123707 -0.597729 1.256078 27 6 0 4.007696 -0.131737 -0.833818 28 6 0 6.332110 -0.203686 0.705798 29 6 0 5.211375 0.264014 -1.395387 30 6 0 6.383513 0.231326 -0.627071 31 6 0 7.628231 0.638171 -1.199049 32 1 0 -1.532964 -2.012614 1.028651 33 1 0 -0.366515 1.026409 1.160733 34 1 0 -1.844485 0.412608 1.939193 35 1 0 -0.148430 -2.116435 -1.697666 36 1 0 -1.795878 -2.689941 -1.362423 37 1 0 -0.407194 -3.492164 -0.607318 38 1 0 -1.058944 1.225544 -1.330612 39 1 0 -2.811905 0.059098 -2.526914 40 1 0 -5.991245 -1.450696 0.954950 41 1 0 -5.211340 -0.319953 -3.119401 42 1 0 -3.524137 2.297213 2.290464 43 1 0 3.083843 -1.358019 3.206307 44 1 0 -2.663331 4.517486 -1.128064 45 1 0 5.106117 -0.939044 2.285859 46 1 0 3.095978 -0.108449 -1.420065 47 1 0 7.239297 -0.232897 1.299854 48 1 0 5.250630 0.599953 -2.426210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082421 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799541 7 N 5.939305 4.747276 6.551100 2.775889 1.351201 8 N 7.163232 4.982915 6.394293 4.786526 2.190105 9 N 9.353916 12.846965 15.793707 9.546549 11.068844 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737842 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144292 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633726 11.135700 5.195172 6.600191 25 C 7.080884 5.382007 6.622174 4.019267 2.089699 26 C 4.705557 8.721248 12.438762 6.561804 7.725728 27 C 4.975188 8.063052 11.079253 4.914205 6.679220 28 C 6.080283 9.996462 13.543608 7.483483 8.741910 29 C 6.293189 9.425737 12.301014 6.083585 7.828683 30 C 6.768106 10.318739 13.486559 7.282757 8.792823 31 C 8.193123 11.708967 14.746557 8.507420 10.028515 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942712 2.528821 5.192426 36 H 4.784362 3.910985 5.450530 3.101230 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935519 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871162 3.451583 6.129383 4.880429 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014985 6.383932 7.119385 4.613603 3.130920 45 H 4.437183 8.693295 12.674309 7.057891 7.971031 46 H 4.904183 7.446013 10.158087 3.987633 6.027338 47 H 6.780323 10.852715 14.535927 8.521797 9.646415 48 H 7.116508 9.905048 12.422597 6.238892 8.135434 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611735 10.672041 12.655903 0.000000 10 C 3.229708 2.975672 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418828 1.547212 13 C 4.671928 3.426352 4.411307 11.825718 1.535088 14 C 3.025941 5.382493 7.026887 10.100162 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.314000 4.689486 12.924711 2.578071 17 C 5.500980 3.711999 4.733753 12.222442 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852289 5.237900 5.242118 14.222892 3.868109 20 C 6.836348 4.740660 5.279379 13.577048 3.844191 21 C 6.045942 2.198878 1.323639 12.252362 3.604398 22 C 2.314734 6.472004 7.940532 7.775839 4.816676 23 C 7.397070 5.391269 5.495946 14.497083 4.333354 24 C 2.453501 6.693211 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703433 4.126699 26 C 3.743442 7.869694 9.652415 4.833095 6.836886 27 C 2.829329 6.498243 8.573051 4.834835 5.608777 28 C 4.877907 8.726051 10.574791 3.510855 7.935332 29 C 4.214541 7.507099 9.595726 3.512382 6.900783 30 C 5.071859 8.568657 10.553626 2.592162 7.968597 31 C 6.466816 9.698884 11.688197 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143944 33 H 2.951401 2.731716 4.162122 9.440838 2.159829 34 H 4.055903 3.303034 3.920211 11.101899 2.194045 35 H 2.795996 5.287999 7.172058 9.316129 2.830287 36 H 4.063477 5.509225 6.983895 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144218 3.502097 38 H 3.782866 1.921800 4.055495 9.709721 1.934187 39 H 5.274205 3.558436 4.967589 11.522072 2.707974 40 H 7.583498 6.073431 5.796763 15.061154 4.731064 41 H 7.578959 5.317154 5.866984 13.988825 4.713754 42 H 6.398839 3.228127 2.151990 12.861063 4.013757 43 H 3.358569 7.331851 8.682592 7.747653 5.836286 44 H 7.091820 2.103190 2.149761 11.860791 4.960892 45 H 4.107130 8.280639 9.906194 5.634146 7.129246 46 H 2.447843 5.758777 7.916652 5.654756 4.826989 47 H 5.844700 9.673946 11.445837 3.492344 8.914528 48 H 4.843761 7.645840 9.794848 3.495262 7.227368 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702789 8.342755 6.607148 4.731101 27 C 5.219851 5.814723 7.061221 5.377022 4.120819 28 C 7.362436 7.829584 9.446209 7.682277 5.978374 29 C 6.582192 7.081367 8.330996 6.648948 5.506441 30 C 7.544770 8.000484 9.446834 7.705912 6.308196 31 C 8.919257 9.322056 10.745923 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358557 6.879966 8.610877 6.914325 4.862315 46 H 4.565773 5.215215 6.215225 4.616309 3.711690 47 H 8.302439 8.732179 10.430356 8.657478 6.875672 48 H 7.044971 7.512929 8.580081 6.978048 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997268 22 C 6.660009 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172500 25 C 4.903514 4.348006 7.244141 5.577248 5.081565 26 C 9.130879 9.162281 2.511288 10.496556 10.527543 27 C 8.118182 7.584784 2.481637 9.420189 8.956441 28 C 10.326412 10.156629 3.780551 11.684693 11.534947 29 C 9.439070 8.753256 3.761651 10.724054 10.114593 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893080 4.125304 4.782725 4.170701 5.120301 35 H 4.560350 3.845790 4.092856 5.579794 4.996953 36 H 3.363650 3.002813 5.346057 4.145049 3.845477 37 H 4.539225 4.631410 4.297476 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092643 4.389422 5.367628 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539910 45 H 9.254441 9.554130 2.745158 10.622533 10.893522 46 H 7.355409 6.624965 2.668191 8.612490 7.985065 47 H 11.257839 11.186767 4.656491 12.624898 12.563842 48 H 9.778548 8.835368 4.629256 11.008878 10.163578 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072185 8.852159 0.000000 24 C 7.805591 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631431 7.930227 0.000000 26 C 8.856900 3.029356 11.108790 1.403345 9.055463 27 C 7.956417 3.776029 9.766141 1.402929 7.724487 28 C 9.889630 4.412638 12.213305 2.425529 9.874082 29 C 9.089009 4.958488 11.000635 2.426025 8.664347 30 C 9.999936 5.220286 12.170215 2.803607 9.700665 31 C 11.223482 6.625639 13.440796 4.232593 10.773612 32 H 4.948960 4.213326 4.838797 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641713 3.870379 34 H 2.648002 4.605608 5.111624 6.043719 4.137127 35 H 6.404071 4.865816 5.735766 4.895352 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632919 5.936800 5.357813 7.591617 38 H 3.679108 5.669678 5.131057 5.619076 3.143055 39 H 4.692619 7.283770 3.373841 7.427693 4.288523 40 H 5.042613 8.511470 2.162420 9.983784 6.325012 41 H 5.782197 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942568 5.166383 8.195487 3.149278 43 H 7.612268 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222861 8.493042 1.081409 45 H 9.018884 2.733371 11.352801 2.164892 9.444882 46 H 7.344991 4.039227 8.860539 2.146571 7.005540 47 H 10.746990 5.073336 13.203913 3.408825 10.792076 48 H 9.408137 5.900112 11.153539 3.409494 8.755187 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726207 4.945023 6.825809 6.182867 7.027893 34 H 7.074116 6.498763 8.292031 7.805552 8.620819 35 H 6.231091 4.686005 7.171655 5.872428 7.023136 36 H 7.688599 6.364378 8.747753 7.604507 8.716478 37 H 6.514665 5.552930 7.612922 6.804281 7.744577 38 H 6.945536 5.268763 7.798547 6.343945 7.541460 39 H 8.815690 7.029221 9.702189 8.105267 9.391208 40 H 11.151699 10.242957 12.388793 11.574239 12.588353 41 H 11.226539 9.499997 12.161287 10.580464 11.872500 42 H 9.178009 8.508198 10.291319 9.696832 10.532874 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617044 8.136613 10.323298 8.954021 10.023351 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344774 3.257869 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530876 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309260 4.529279 4.583337 3.537612 40 H 13.946082 4.494158 6.149471 4.651479 6.451207 41 H 13.017694 5.796714 6.603376 6.120599 5.557134 42 H 11.802730 4.912387 3.586337 2.548796 6.839654 43 H 6.636520 5.146415 4.666351 5.387867 5.922139 44 H 10.998654 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841822 5.922720 7.089288 6.698133 46 H 4.598653 5.572178 4.465118 5.997023 3.825605 47 H 2.674798 8.955082 7.710614 9.129103 8.192151 48 H 2.675887 8.048523 6.678349 8.332616 6.087643 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509749 5.359438 4.681565 43 H 6.816083 5.593358 6.664917 8.344932 9.350638 44 H 7.263223 8.337615 3.667693 4.675049 7.143750 45 H 8.000822 6.729450 7.468085 9.319557 11.188591 46 H 5.531517 4.937844 4.364736 6.013008 9.487885 47 H 9.734432 8.528127 8.826506 10.758999 13.290946 48 H 7.849097 7.215592 6.434472 8.081283 11.917096 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664049 9.217086 2.261053 10.089248 0.000000 46 H 8.481982 7.961228 4.792170 7.392847 4.297024 47 H 13.211955 11.101093 4.708318 11.248243 2.453834 48 H 10.525187 10.105654 6.344594 8.925415 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799314490 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2087. Iteration 1 A*A^-1 deviation from orthogonality is 3.22D-15 for 2424 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2087. Iteration 1 A^-1*A deviation from orthogonality is 3.36D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000511 -0.000002377 -0.000001657 2 9 0.000000343 -0.000001744 -0.000000337 3 9 -0.000000140 0.000001096 0.000000247 4 8 -0.000000232 0.000001133 0.000000457 5 7 0.000000300 -0.000000763 0.000002055 6 7 0.000000200 -0.000000157 -0.000001145 7 7 -0.000000299 0.000000323 0.000003056 8 7 -0.000000023 -0.000000564 0.000003984 9 7 -0.000000274 0.000001798 -0.000000484 10 6 0.000000058 0.000000096 0.000000161 11 6 0.000000098 -0.000000269 -0.000001224 12 6 0.000000093 -0.000000939 0.000001103 13 6 0.000000008 0.000000325 0.000000198 14 6 -0.000000074 0.000000804 -0.000002114 15 6 0.000000036 -0.000000875 -0.000001224 16 6 0.000000024 -0.000000622 -0.000000015 17 6 -0.000000369 0.000001523 0.000000313 18 6 0.000000349 -0.000000913 -0.000001139 19 6 0.000000050 -0.000000343 -0.000000115 20 6 -0.000000373 0.000001771 0.000000494 21 6 0.000000132 -0.000001468 0.000003180 22 6 0.000000449 -0.000002117 -0.000001678 23 6 -0.000000173 0.000000848 0.000000185 24 6 0.000000001 -0.000000360 -0.000001167 25 6 -0.000000106 0.000000097 0.000004051 26 6 0.000000082 -0.000001035 -0.000001356 27 6 -0.000000129 0.000000822 -0.000000581 28 6 0.000000154 -0.000000521 -0.000000968 29 6 -0.000000474 0.000001405 -0.000000643 30 6 -0.000000192 0.000000735 -0.000000751 31 6 0.000000003 0.000001397 -0.000000705 32 1 0.000000221 -0.000001016 -0.000001529 33 1 0.000000140 -0.000001116 0.000001090 34 1 0.000000309 -0.000001885 0.000000789 35 1 -0.000000208 0.000001561 -0.000001868 36 1 -0.000000164 0.000001189 -0.000002115 37 1 0.000000007 0.000000528 -0.000003081 38 1 -0.000000257 0.000001175 0.000001393 39 1 -0.000000403 0.000002237 0.000000610 40 1 0.000000215 -0.000001085 -0.000000256 41 1 -0.000000499 0.000002713 0.000000673 42 1 0.000000266 -0.000002280 0.000002906 43 1 0.000000552 -0.000002897 -0.000001719 44 1 -0.000000335 0.000000935 0.000004732 45 1 0.000000433 -0.000001955 -0.000001639 46 1 -0.000000190 0.000001380 -0.000000546 47 1 0.000000265 -0.000000974 -0.000001340 48 1 -0.000000386 0.000002385 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004732 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000047 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 98 DE= -2.14D-11 DEPred=-2.41D-12 R= 8.88D+00 Trust test= 8.88D+00 RLast= 3.09D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00067 0.00211 0.00284 0.00344 0.00522 Eigenvalues --- 0.00579 0.00974 0.01304 0.01473 0.01500 Eigenvalues --- 0.01800 0.01937 0.01965 0.02057 0.02065 Eigenvalues --- 0.02126 0.02134 0.02163 0.02164 0.02177 Eigenvalues --- 0.02181 0.02192 0.02202 0.02224 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02471 Eigenvalues --- 0.02507 0.02684 0.02817 0.02916 0.03892 Eigenvalues --- 0.04827 0.04961 0.05451 0.05601 0.05684 Eigenvalues --- 0.05760 0.05838 0.06300 0.06621 0.06957 Eigenvalues --- 0.07408 0.08196 0.08485 0.09332 0.12395 Eigenvalues --- 0.14618 0.14685 0.15728 0.15969 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16010 0.16016 Eigenvalues --- 0.16049 0.16083 0.16150 0.16826 0.17376 Eigenvalues --- 0.17810 0.18864 0.19902 0.21958 0.22249 Eigenvalues --- 0.22720 0.22869 0.23388 0.23918 0.24098 Eigenvalues --- 0.24309 0.24667 0.24801 0.24901 0.25014 Eigenvalues --- 0.25076 0.25799 0.25859 0.26302 0.26816 Eigenvalues --- 0.27925 0.28412 0.29448 0.29633 0.30998 Eigenvalues --- 0.32634 0.32786 0.34203 0.34438 0.34483 Eigenvalues --- 0.34511 0.34578 0.34833 0.34989 0.35339 Eigenvalues --- 0.35397 0.35423 0.35485 0.35521 0.35543 Eigenvalues --- 0.35571 0.35626 0.35710 0.36039 0.36080 Eigenvalues --- 0.36545 0.41254 0.41796 0.42418 0.42503 Eigenvalues --- 0.42939 0.44341 0.45124 0.45654 0.46385 Eigenvalues --- 0.46695 0.46825 0.47402 0.47498 0.47627 Eigenvalues --- 0.47746 0.48827 0.49509 0.50350 0.52408 Eigenvalues --- 0.53261 0.54197 0.55978 0.57027 0.61409 Eigenvalues --- 0.63706 0.66741 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 98 97 96 95 94 93 92 91 90 89 RFO step: Lambda=-2.67742859D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.29305 0.70695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000598 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 -0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 -0.00000 0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90757 0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 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0.00000 -0.71853 D7 1.40478 -0.00000 -0.00000 0.00000 0.00000 1.40478 D8 3.11190 0.00000 0.00000 -0.00000 0.00000 3.11190 D9 -0.00046 0.00000 -0.00000 0.00000 -0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 -0.00000 0.00000 -0.98591 D11 1.09985 0.00000 0.00000 -0.00000 0.00000 1.09985 D12 -3.12375 0.00000 0.00000 -0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 -0.00000 0.00000 2.11949 D14 -2.07793 0.00000 0.00000 -0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 -0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 0.00000 -0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 -0.00000 -0.00000 0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 -0.00000 0.00000 -0.00000 0.03548 D20 -0.00695 -0.00000 -0.00000 0.00000 -0.00000 -0.00695 D21 -3.11994 -0.00000 -0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 -0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 0.00000 -0.00000 0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D89 -3.05095 -0.00000 -0.00001 -0.00000 -0.00001 -3.05096 D90 0.09124 -0.00000 -0.00001 -0.00000 -0.00001 0.09123 D91 0.09490 -0.00000 -0.00001 -0.00000 -0.00001 0.09488 D92 -3.04610 -0.00000 -0.00001 -0.00000 -0.00001 -3.04611 D93 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D94 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 D96 -3.13993 0.00000 0.00000 -0.00000 0.00000 -3.13993 D97 3.14088 -0.00000 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3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 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=-4.641987D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720587 2.572125 2 9 0 -3.568668 -1.110790 1.745518 3 9 0 -7.012477 -1.111382 -1.421981 4 8 0 -0.870879 0.268624 -1.268138 5 7 0 -2.116377 2.042200 0.709452 6 7 0 1.546303 -1.023604 0.239132 7 7 0 -1.807977 2.736011 -0.408251 8 7 0 -3.470224 3.763714 0.716448 9 7 0 8.641675 0.969532 -1.663921 10 6 0 -1.557700 -0.217215 -0.142854 11 6 0 -0.888938 -1.569577 0.262741 12 6 0 -1.426308 0.804079 1.011944 13 6 0 -3.036611 -0.461810 -0.473751 14 6 0 -0.805619 -2.526566 -0.929583 15 6 0 0.475066 -1.390091 0.874462 16 6 0 -3.968622 -0.892780 0.471571 17 6 0 -3.517898 -0.263995 -1.770259 18 6 0 2.648260 -0.974213 1.063731 19 6 0 -5.305125 -1.117974 0.185333 20 6 0 -4.850771 -0.476838 -2.109091 21 6 0 -3.108921 2.666774 1.363136 22 6 0 2.400800 -1.320537 2.369779 23 6 0 -5.723944 -0.900683 -1.119198 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650075 3.756350 -0.359987 26 6 0 5.123704 -0.597719 1.256082 27 6 0 4.007697 -0.131746 -0.833820 28 6 0 6.332106 -0.203674 0.705802 29 6 0 5.211375 0.264006 -1.395389 30 6 0 6.383512 0.231329 -0.627070 31 6 0 7.628230 0.638176 -1.199047 32 1 0 -1.532965 -2.012616 1.028648 33 1 0 -0.366513 1.026407 1.160732 34 1 0 -1.844483 0.412606 1.939192 35 1 0 -0.148430 -2.116436 -1.697669 36 1 0 -1.795879 -2.689941 -1.362427 37 1 0 -0.407196 -3.492165 -0.607322 38 1 0 -1.058944 1.225543 -1.330613 39 1 0 -2.811907 0.059099 -2.526914 40 1 0 -5.991245 -1.450695 0.954952 41 1 0 -5.211343 -0.319950 -3.119399 42 1 0 -3.524131 2.297214 2.290467 43 1 0 3.083842 -1.358027 3.206305 44 1 0 -2.663328 4.517487 -1.128062 45 1 0 5.106113 -0.939025 2.285866 46 1 0 3.095981 -0.108466 -1.420070 47 1 0 7.239292 -0.232877 1.299861 48 1 0 5.250632 0.599938 -2.426215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082422 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332890 8.718929 3.128015 4.799539 7 N 5.939306 4.747276 6.551100 2.775888 1.351201 8 N 7.163234 4.982916 6.394295 4.786526 2.190105 9 N 9.353917 12.846963 15.793708 9.546548 11.068838 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303884 16 C 5.228885 1.352935 3.591432 3.737842 3.478722 17 C 6.258853 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650312 19 C 6.534259 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824601 6.104843 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144294 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135700 5.195172 6.600188 25 C 7.080886 5.382007 6.622175 4.019267 2.089699 26 C 4.705557 8.721245 12.438761 6.561803 7.725719 27 C 4.975188 8.063052 11.079254 4.914207 6.679222 28 C 6.080283 9.996459 13.543608 7.483482 8.741901 29 C 6.293189 9.425737 12.301015 6.083587 7.828683 30 C 6.768107 10.318737 13.486560 7.282757 8.792818 31 C 8.193123 11.708964 14.746558 8.507420 10.028510 32 H 2.769298 2.339076 6.069832 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416211 2.308908 6.350448 3.354937 2.059554 35 H 4.380739 4.956297 6.942714 2.528821 5.192426 36 H 4.784361 3.910987 5.450531 3.101229 5.175766 37 H 3.818527 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606489 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871162 3.451586 6.129385 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189220 6.696125 44 H 8.014987 6.383933 7.119386 4.613603 3.130920 45 H 4.437184 8.693290 12.674308 7.057888 7.971019 46 H 4.904183 7.446015 10.158089 3.987638 6.027346 47 H 6.780323 10.852711 14.535925 8.521795 9.646403 48 H 7.116508 9.905049 12.422599 6.238895 8.135438 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672036 12.655895 0.000000 10 C 3.229708 2.975671 4.499327 10.380234 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418824 1.547212 13 C 4.671928 3.426352 4.411308 11.825717 1.535088 14 C 3.025942 5.382492 7.026888 10.100164 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521371 4.314000 4.689488 12.924710 2.578071 17 C 5.500980 3.711999 4.733754 12.222442 2.548138 18 C 1.377212 5.982519 7.746250 6.865803 4.440608 19 C 6.852289 5.237900 5.242120 14.222892 3.868109 20 C 6.836348 4.740660 5.279381 13.577049 3.844191 21 C 6.045939 2.198878 1.323639 12.252355 3.604399 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397071 5.391269 5.495948 14.497083 4.333354 24 C 2.453501 6.693208 8.587755 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703427 4.126699 26 C 3.743443 7.869686 9.652403 4.833095 6.836883 27 C 2.829328 6.498246 8.573053 4.834835 5.608778 28 C 4.877908 8.726042 10.574779 3.510856 7.935329 29 C 4.214541 7.507100 9.595727 3.512382 6.900783 30 C 5.071859 8.568652 10.553620 2.592162 7.968596 31 C 6.466816 9.698879 11.688190 1.163175 9.285933 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951398 2.731716 4.162122 9.440833 2.159829 34 H 4.055900 3.303034 3.920211 11.101896 2.194045 35 H 2.795997 5.287998 7.172059 9.316130 2.830288 36 H 4.063477 5.509224 6.983896 11.064591 2.767392 37 H 3.259822 6.386861 7.986381 10.144220 3.502097 38 H 3.782865 1.921800 4.055495 9.709719 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073431 5.796765 15.061153 4.731064 41 H 7.578960 5.317153 5.866986 13.988827 4.713754 42 H 6.398836 3.228127 2.151990 12.861056 4.013758 43 H 3.358569 7.331852 8.682591 7.747654 5.836286 44 H 7.091818 2.103190 2.149761 11.860784 4.960892 45 H 4.107131 8.280627 9.906178 5.634146 7.129243 46 H 2.447842 5.758787 7.916661 5.654756 4.826993 47 H 5.844700 9.673934 11.445821 3.492344 8.914525 48 H 4.843761 7.645845 9.794852 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446021 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564974 7.047593 5.331956 3.584022 25 C 5.644013 3.477888 4.237360 6.572783 6.146236 26 C 6.171150 6.702782 8.342753 6.607151 4.731102 27 C 5.219850 5.814725 7.061222 5.377020 4.120819 28 C 7.362437 7.829577 9.446208 7.682280 5.978374 29 C 6.582191 7.081368 8.330996 6.648946 5.506441 30 C 7.544770 8.000481 9.446833 7.705913 6.308196 31 C 8.919257 9.322052 10.745922 9.012103 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099803 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287602 6.982771 45 H 6.358559 6.879957 8.610875 6.914331 4.862316 46 H 4.565772 5.215221 6.215227 4.616304 3.711689 47 H 8.302440 8.732170 10.430354 8.657483 6.875672 48 H 7.044970 7.512931 8.580083 6.978045 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309854 6.818472 4.531541 4.997270 22 C 6.660008 7.299807 1.373659 8.012123 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470273 9.269668 9.172501 25 C 4.903515 4.348006 7.244139 5.577249 5.081565 26 C 9.130877 9.162281 2.511288 10.496554 10.527543 27 C 8.118182 7.584786 2.481637 9.420190 8.956443 28 C 10.326410 10.156628 3.780551 11.684691 11.534947 29 C 9.439070 8.753258 3.761651 10.724054 10.114594 30 C 10.470784 9.979486 4.273669 11.794273 11.353723 31 C 11.816165 11.197158 5.702636 13.125252 12.561724 32 H 2.738027 3.851171 4.308382 3.967462 4.817869 33 H 4.139253 4.493003 3.619495 5.471715 5.749788 34 H 2.893080 4.125304 4.782723 4.170701 5.120300 35 H 4.560351 3.845792 4.092857 5.579796 4.996955 36 H 3.363651 3.002813 5.346058 4.145051 3.845477 37 H 4.539225 4.631410 4.297478 5.500436 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698921 4.800972 7.092639 4.389424 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790821 4.899518 7.948313 6.361016 5.539910 45 H 9.254438 9.554129 2.745158 10.622530 10.893521 46 H 7.355411 6.624969 2.668190 8.612492 7.985068 47 H 11.257836 11.186766 4.656491 12.624895 12.563841 48 H 9.778549 8.835371 4.629256 11.008879 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072187 8.852158 0.000000 24 C 7.805587 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631431 7.930223 0.000000 26 C 8.856889 3.029356 11.108789 1.403345 9.055453 27 C 7.956418 3.776029 9.766142 1.402929 7.724489 28 C 9.889619 4.412638 12.213304 2.425529 9.874071 29 C 9.089009 4.958488 11.000636 2.426025 8.664348 30 C 9.999930 5.220286 12.170215 2.803607 9.700660 31 C 11.223475 6.625640 13.440796 4.232594 10.773606 32 H 4.948961 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641709 3.870379 34 H 2.648003 4.605607 5.111624 6.043716 4.137127 35 H 6.404071 4.865816 5.735768 4.895353 6.522057 36 H 6.152005 5.780722 4.323228 6.395748 6.579452 37 H 7.008178 4.632920 5.936801 5.357815 7.591616 38 H 3.679108 5.669679 5.131058 5.619075 3.143055 39 H 4.692620 7.283771 3.373841 7.427694 4.288523 40 H 5.042614 8.511469 2.162420 9.983783 6.325013 41 H 5.782199 9.438060 2.144950 9.846250 5.548934 42 H 1.081164 6.942566 5.166385 8.195482 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222862 8.493039 1.081409 45 H 9.018869 2.733370 11.352800 2.164892 9.444868 46 H 7.344998 4.039227 8.860542 2.146571 7.005550 47 H 10.746976 5.073336 13.203912 3.408825 10.792062 48 H 9.408141 5.900113 11.153541 3.409494 8.755193 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726199 4.945024 6.825801 6.182867 7.027889 34 H 7.074109 6.498763 8.292024 7.805552 8.620815 35 H 6.231095 4.686003 7.171658 5.872426 7.023137 36 H 7.688602 6.364376 8.747756 7.604505 8.716479 37 H 6.514672 5.552927 7.612928 6.804279 7.744580 38 H 6.945532 5.268766 7.798543 6.343947 7.541458 39 H 8.815690 7.029223 9.702189 8.105269 9.391209 40 H 11.151697 10.242957 12.388791 11.574239 12.588352 41 H 11.226539 9.499999 12.161287 10.580467 11.872501 42 H 9.177998 8.508199 10.291308 9.696831 10.532868 43 H 2.922751 4.322023 4.258670 5.322873 5.301758 44 H 9.617033 8.136616 10.323287 8.954022 10.023346 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344770 3.257870 0.000000 34 H 9.981568 2.609183 1.779648 0.000000 35 H 8.265165 3.059497 4.253877 4.743353 0.000000 36 H 9.995843 2.499027 4.713879 4.530877 1.776339 37 H 9.054166 2.476453 4.852335 4.878295 1.774386 38 H 8.708002 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309260 4.529279 4.583337 3.537613 40 H 13.946081 4.494157 6.149471 4.651479 6.451209 41 H 13.017695 5.796713 6.603376 6.120598 5.557136 42 H 11.802723 4.912389 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666352 5.387866 5.922139 44 H 10.998647 6.969316 4.764617 5.189277 7.117449 45 H 4.581839 6.841824 5.922709 7.089279 6.698139 46 H 4.598653 5.572176 4.465124 5.997027 3.825599 47 H 2.674798 8.955084 7.710604 9.129094 8.192156 48 H 2.675887 8.048522 6.678351 8.332618 6.087639 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950462 6.147349 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593357 6.664918 8.344933 9.350636 44 H 7.263222 8.337614 3.667692 4.675049 7.143750 45 H 8.000827 6.729461 7.468079 9.319557 11.188588 46 H 5.531512 4.937836 4.364743 6.013012 9.487886 47 H 9.734437 8.528135 8.826500 10.758999 13.290943 48 H 7.849094 7.215587 6.434476 8.081286 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664049 9.217070 2.261051 10.089233 0.000000 46 H 8.481985 7.961235 4.792171 7.392857 4.297024 47 H 13.211955 11.101078 4.708318 11.248228 2.453834 48 H 10.525190 10.105657 6.344595 8.925421 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799613194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1636 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000476 -0.000002387 -0.000001606 2 9 0.000000319 -0.000001747 -0.000000351 3 9 -0.000000239 0.000001077 0.000000216 4 8 -0.000000216 0.000001103 0.000000497 5 7 -0.000000070 -0.000000686 0.000002466 6 7 -0.000000024 -0.000000214 -0.000001128 7 7 -0.000000062 0.000000275 0.000002842 8 7 0.000000046 -0.000000945 0.000004247 9 7 -0.000000344 0.000001772 -0.000000452 10 6 -0.000000059 0.000000035 0.000000126 11 6 0.000000085 -0.000000300 -0.000001225 12 6 0.000000161 -0.000001039 0.000001060 13 6 -0.000000108 0.000000325 0.000000142 14 6 -0.000000081 0.000000826 -0.000002131 15 6 0.000000290 -0.000000780 -0.000001339 16 6 0.000000161 -0.000000547 -0.000000132 17 6 -0.000000242 0.000001507 0.000000497 18 6 0.000000134 -0.000000929 -0.000001323 19 6 0.000000074 -0.000000360 -0.000000041 20 6 -0.000000304 0.000001801 0.000000433 21 6 0.000000119 -0.000001330 0.000003054 22 6 0.000000420 -0.000002161 -0.000001463 23 6 -0.000000164 0.000000838 0.000000233 24 6 0.000000152 -0.000000358 -0.000001067 25 6 -0.000000223 0.000000314 0.000003994 26 6 0.000000310 -0.000001013 -0.000001312 27 6 -0.000000132 0.000000898 -0.000000794 28 6 0.000000109 -0.000000452 -0.000001252 29 6 -0.000000126 0.000001440 -0.000000514 30 6 -0.000000077 0.000000765 -0.000000781 31 6 -0.000000307 0.000001298 -0.000000568 32 1 0.000000247 -0.000001015 -0.000001527 33 1 0.000000180 -0.000001095 0.000001098 34 1 0.000000317 -0.000001861 0.000000762 35 1 -0.000000227 0.000001542 -0.000001845 36 1 -0.000000133 0.000001191 -0.000002102 37 1 0.000000004 0.000000535 -0.000003087 38 1 -0.000000264 0.000001203 0.000001386 39 1 -0.000000435 0.000002234 0.000000611 40 1 0.000000202 -0.000001089 -0.000000254 41 1 -0.000000522 0.000002713 0.000000646 42 1 0.000000357 -0.000002221 0.000002722 43 1 0.000000597 -0.000002896 -0.000001671 44 1 -0.000000319 0.000000955 0.000004696 45 1 0.000000405 -0.000001986 -0.000001645 46 1 -0.000000255 0.000001391 -0.000000539 47 1 0.000000205 -0.000001011 -0.000001348 48 1 -0.000000440 0.000002384 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004696 RMS 0.000001282 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 0.000000025 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 99 DE= 3.46D-11 DEPred=-4.64D-12 R=-7.45D+00 Trust test=-7.45D+00 RLast= 2.22D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00075 0.00227 0.00278 0.00350 0.00512 Eigenvalues --- 0.00567 0.00971 0.01306 0.01479 0.01496 Eigenvalues --- 0.01799 0.01917 0.01966 0.02054 0.02064 Eigenvalues --- 0.02125 0.02135 0.02157 0.02163 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02221 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02468 Eigenvalues --- 0.02506 0.02682 0.02796 0.02921 0.03879 Eigenvalues --- 0.04816 0.04955 0.05452 0.05599 0.05684 Eigenvalues --- 0.05740 0.05841 0.06277 0.06624 0.06945 Eigenvalues --- 0.07399 0.08143 0.08478 0.09328 0.12300 Eigenvalues --- 0.14318 0.14671 0.15731 0.15970 0.16000 Eigenvalues --- 0.16001 0.16004 0.16005 0.16009 0.16014 Eigenvalues --- 0.16050 0.16080 0.16145 0.16811 0.17381 Eigenvalues --- 0.17792 0.18860 0.19973 0.21958 0.22222 Eigenvalues --- 0.22728 0.22799 0.23385 0.23834 0.24102 Eigenvalues --- 0.24311 0.24674 0.24830 0.24902 0.25009 Eigenvalues --- 0.25077 0.25788 0.25851 0.26226 0.26806 Eigenvalues --- 0.27910 0.28386 0.29437 0.29617 0.30904 Eigenvalues --- 0.32603 0.32827 0.34288 0.34437 0.34488 Eigenvalues --- 0.34513 0.34553 0.34833 0.34951 0.35271 Eigenvalues --- 0.35396 0.35422 0.35479 0.35526 0.35541 Eigenvalues --- 0.35575 0.35645 0.35771 0.36026 0.36064 Eigenvalues --- 0.36582 0.41241 0.41875 0.42334 0.42416 Eigenvalues --- 0.42927 0.44151 0.45080 0.45644 0.46378 Eigenvalues --- 0.46693 0.46792 0.47374 0.47487 0.47648 Eigenvalues --- 0.47730 0.48862 0.49496 0.50339 0.52532 Eigenvalues --- 0.53293 0.54188 0.55953 0.56975 0.61413 Eigenvalues --- 0.63727 0.66962 1.26396 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 99 98 97 96 95 94 93 92 91 90 RFO step: Lambda=-3.49210813D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.50061768D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000461 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 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-0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.439744D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720578 2.572128 2 9 0 -3.568669 -1.110790 1.745517 3 9 0 -7.012475 -1.111386 -1.421987 4 8 0 -0.870878 0.268627 -1.268135 5 7 0 -2.116381 2.042200 0.709454 6 7 0 1.546304 -1.023602 0.239132 7 7 0 -1.807981 2.736013 -0.408248 8 7 0 -3.470232 3.763711 0.716450 9 7 0 8.641678 0.969521 -1.663925 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262742 12 6 0 -1.426310 0.804081 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805617 -2.526563 -0.929582 15 6 0 0.475066 -1.390087 0.874464 16 6 0 -3.968622 -0.892780 0.471569 17 6 0 -3.517896 -0.263995 -1.770260 18 6 0 2.648261 -0.974210 1.063731 19 6 0 -5.305125 -1.117977 0.185329 20 6 0 -4.850769 -0.476839 -2.109093 21 6 0 -3.108928 2.666772 1.363137 22 6 0 2.400800 -1.320530 2.369781 23 6 0 -5.723942 -0.900685 -1.119202 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650082 3.756350 -0.359984 26 6 0 5.123706 -0.597723 1.256080 27 6 0 4.007698 -0.131744 -0.833821 28 6 0 6.332109 -0.203681 0.705799 29 6 0 5.211377 0.264005 -1.395390 30 6 0 6.383515 0.231323 -0.627072 31 6 0 7.628233 0.638167 -1.199050 32 1 0 -1.532964 -2.012614 1.028650 33 1 0 -0.366515 1.026410 1.160735 34 1 0 -1.844485 0.412607 1.939194 35 1 0 -0.148429 -2.116432 -1.697667 36 1 0 -1.795877 -2.689939 -1.362425 37 1 0 -0.407193 -3.492162 -0.607321 38 1 0 -1.058945 1.225546 -1.330610 39 1 0 -2.811904 0.059100 -2.526914 40 1 0 -5.991245 -1.450698 0.954948 41 1 0 -5.211339 -0.319951 -3.119402 42 1 0 -3.524139 2.297210 2.290467 43 1 0 3.083843 -1.358018 3.206307 44 1 0 -2.663335 4.517487 -1.128059 45 1 0 5.106116 -0.939030 2.285863 46 1 0 3.095981 -0.108461 -1.420069 47 1 0 7.239295 -0.232887 1.299857 48 1 0 5.250634 0.599939 -2.426215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082419 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799542 7 N 5.939303 4.747275 6.551100 2.775889 1.351201 8 N 7.163231 4.982914 6.394292 4.786526 2.190105 9 N 9.353916 12.846967 15.793708 9.546550 11.068848 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255694 9.976344 4.400749 5.650315 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144292 5.871079 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135700 5.195172 6.600193 25 C 7.080883 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721248 12.438761 6.561803 7.725727 27 C 4.975189 8.063055 11.079253 4.914207 6.679227 28 C 6.080283 9.996463 13.543608 7.483483 8.741910 29 C 6.293189 9.425739 12.301015 6.083588 7.828690 30 C 6.768106 10.318740 13.486560 7.282758 8.792827 31 C 8.193123 11.708968 14.746557 8.507421 10.028519 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283205 3.894019 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942711 2.528822 5.192427 36 H 4.784362 3.910985 5.450529 3.101230 5.175766 37 H 3.818530 4.604531 7.068346 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935519 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871160 3.451582 6.129383 4.880429 2.132232 43 H 2.447697 6.815492 11.109345 6.189218 6.696125 44 H 8.014984 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693294 12.674308 7.057889 7.971026 46 H 4.904183 7.446016 10.158088 3.987638 6.027349 47 H 6.780323 10.852715 14.535926 8.521796 9.646413 48 H 7.116508 9.905051 12.422598 6.238896 8.135444 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672047 12.655909 0.000000 10 C 3.229709 2.975672 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418831 1.547212 13 C 4.671928 3.426352 4.411306 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100161 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.314000 4.689485 12.924712 2.578071 17 C 5.500979 3.711999 4.733752 12.222442 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440608 19 C 6.852290 5.237899 5.242117 14.222893 3.868109 20 C 6.836348 4.740659 5.279378 13.577048 3.844191 21 C 6.045943 2.198878 1.323639 12.252367 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397070 5.391269 5.495945 14.497083 4.333354 24 C 2.453501 6.693213 8.587762 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703440 4.126699 26 C 3.743443 7.869693 9.652413 4.833095 6.836885 27 C 2.829329 6.498251 8.573059 4.834835 5.608779 28 C 4.877908 8.726051 10.574791 3.510855 7.935332 29 C 4.214541 7.507107 9.595736 3.512382 6.900785 30 C 5.071859 8.568661 10.553631 2.592162 7.968598 31 C 6.466816 9.698889 11.688202 1.163175 9.285935 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440841 2.159829 34 H 4.055903 3.303034 3.920211 11.101902 2.194045 35 H 2.795995 5.288000 7.172058 9.316128 2.830287 36 H 4.063476 5.509225 6.983894 11.064588 2.767392 37 H 3.259819 6.386861 7.986380 10.144215 3.502097 38 H 3.782866 1.921801 4.055495 9.709723 1.934187 39 H 5.274204 3.558436 4.967589 11.522072 2.707974 40 H 7.583498 6.073430 5.796762 15.061155 4.731064 41 H 7.578959 5.317153 5.866984 13.988825 4.713754 42 H 6.398840 3.228127 2.151990 12.861068 4.013757 43 H 3.358569 7.331850 8.682591 7.747653 5.836285 44 H 7.091822 2.103190 2.149761 11.860798 4.960892 45 H 4.107130 8.280634 9.906189 5.634146 7.129244 46 H 2.447843 5.758790 7.916665 5.654756 4.826993 47 H 5.844700 9.673944 11.445835 3.492344 8.914527 48 H 4.843761 7.645852 9.794861 3.495262 7.227372 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171150 6.702788 8.342754 6.607149 4.731102 27 C 5.219851 5.814729 7.061223 5.377019 4.120819 28 C 7.362437 7.829583 9.446209 7.682278 5.978374 29 C 6.582192 7.081373 8.330997 6.648945 5.506441 30 C 7.544770 8.000487 9.446835 7.705911 6.308196 31 C 8.919257 9.322058 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358558 6.879963 8.610876 6.914328 4.862316 46 H 4.565773 5.215223 6.215227 4.616304 3.711690 47 H 8.302439 8.732177 10.430356 8.657480 6.875672 48 H 7.044970 7.512936 8.580084 6.978044 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768870 4.309853 6.818476 4.531538 4.997268 22 C 6.660009 7.299806 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172500 25 C 4.903513 4.348005 7.244142 5.577246 5.081564 26 C 9.130879 9.162281 2.511288 10.496556 10.527542 27 C 8.118184 7.584786 2.481637 9.420191 8.956442 28 C 10.326412 10.156628 3.780551 11.684693 11.534947 29 C 9.439072 8.753257 3.761651 10.724055 10.114593 30 C 10.470786 9.979486 4.273669 11.794274 11.353722 31 C 11.816167 11.197158 5.702636 13.125254 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092856 5.579794 4.996952 36 H 3.363649 3.002812 5.346057 4.145049 3.845476 37 H 4.539225 4.631410 4.297476 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698918 4.800970 7.092643 4.389421 5.367628 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790819 4.899517 7.948317 6.361014 5.539909 45 H 9.254440 9.554129 2.745158 10.622532 10.893521 46 H 7.355411 6.624967 2.668191 8.612492 7.985067 47 H 11.257839 11.186766 4.656491 12.624897 12.563841 48 H 9.778550 8.835370 4.629256 11.008880 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072185 8.852159 0.000000 24 C 7.805593 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631430 7.930230 0.000000 26 C 8.856898 3.029356 11.108790 1.403345 9.055462 27 C 7.956424 3.776029 9.766142 1.402929 7.724495 28 C 9.889629 4.412638 12.213305 2.425529 9.874082 29 C 9.089017 4.958488 11.000636 2.426025 8.664356 30 C 9.999940 5.220286 12.170215 2.803607 9.700670 31 C 11.223487 6.625639 13.440796 4.232593 10.773618 32 H 4.948959 4.213326 4.838797 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641715 3.870379 34 H 2.648002 4.605607 5.111624 6.043720 4.137127 35 H 6.404071 4.865816 5.735765 4.895352 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143056 39 H 4.692619 7.283769 3.373841 7.427693 4.288523 40 H 5.042612 8.511470 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846248 5.548932 42 H 1.081164 6.942567 5.166383 8.195488 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222860 8.493045 1.081409 45 H 9.018879 2.733370 11.352801 2.164892 9.444877 46 H 7.345002 4.039227 8.860541 2.146571 7.005554 47 H 10.746988 5.073336 13.203913 3.408825 10.792074 48 H 9.408149 5.900113 11.153541 3.409494 8.755201 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140472 8.076871 7.519647 8.393289 33 H 5.726206 4.945029 6.825808 6.182873 7.027896 34 H 7.074115 6.498767 8.292030 7.805557 8.620821 35 H 6.231092 4.686002 7.171656 5.872425 7.023135 36 H 7.688600 6.364375 8.747754 7.604504 8.716477 37 H 6.514667 5.552925 7.612922 6.804276 7.744575 38 H 6.945535 5.268767 7.798547 6.343950 7.541462 39 H 8.815689 7.029222 9.702189 8.105268 9.391208 40 H 11.151699 10.242958 12.388793 11.574240 12.588354 41 H 11.226538 9.499998 12.161286 10.580465 11.872500 42 H 9.178007 8.508205 10.291319 9.696839 10.532878 43 H 2.922752 4.322023 4.258670 5.322873 5.301758 44 H 9.617042 8.136622 10.323298 8.954031 10.023357 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344778 3.257869 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499026 4.713880 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309260 4.529279 4.583338 3.537611 40 H 13.946083 4.494158 6.149471 4.651480 6.451206 41 H 13.017694 5.796714 6.603376 6.120599 5.557134 42 H 11.802734 4.912387 3.586337 2.548796 6.839654 43 H 6.636521 5.146415 4.666351 5.387866 5.922139 44 H 10.998660 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841823 5.922716 7.089284 6.698136 46 H 4.598652 5.572177 4.465128 5.997030 3.825599 47 H 2.674798 8.955083 7.710612 9.129101 8.192153 48 H 2.675887 8.048523 6.678357 8.332622 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778149 2.500402 4.299670 42 H 6.418891 7.185357 4.509750 5.359438 4.681564 43 H 6.816083 5.593358 6.664916 8.344931 9.350638 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000824 6.729455 7.468082 9.319556 11.188590 46 H 5.531513 4.937836 4.364744 6.013010 9.487887 47 H 9.734433 8.528129 8.826504 10.758998 13.290945 48 H 7.849093 7.215585 6.434479 8.081285 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818812 4.166165 9.291843 0.000000 45 H 11.664048 9.217080 2.261052 10.089242 0.000000 46 H 8.481983 7.961239 4.792170 7.392861 4.297025 47 H 13.211954 11.101090 4.708318 11.248241 2.453834 48 H 10.525188 10.105664 6.344595 8.925430 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798988729 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 413. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2532 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000468 -0.000002398 -0.000001655 2 9 0.000000327 -0.000001739 -0.000000354 3 9 -0.000000238 0.000001084 0.000000223 4 8 -0.000000202 0.000001130 0.000000467 5 7 -0.000000062 -0.000000781 0.000002511 6 7 0.000000041 -0.000000208 -0.000001103 7 7 -0.000000051 0.000000265 0.000002819 8 7 0.000000065 -0.000000894 0.000004208 9 7 -0.000000332 0.000001781 -0.000000456 10 6 -0.000000060 0.000000032 0.000000152 11 6 0.000000064 -0.000000267 -0.000001208 12 6 0.000000170 -0.000001025 0.000001055 13 6 -0.000000114 0.000000325 0.000000149 14 6 -0.000000075 0.000000819 -0.000002124 15 6 0.000000230 -0.000000802 -0.000001314 16 6 0.000000144 -0.000000567 -0.000000134 17 6 -0.000000236 0.000001508 0.000000505 18 6 0.000000160 -0.000000913 -0.000001323 19 6 0.000000091 -0.000000353 -0.000000021 20 6 -0.000000326 0.000001795 0.000000425 21 6 0.000000168 -0.000001290 0.000002981 22 6 0.000000455 -0.000002154 -0.000001490 23 6 -0.000000162 0.000000838 0.000000216 24 6 0.000000116 -0.000000365 -0.000001091 25 6 -0.000000293 0.000000343 0.000004044 26 6 0.000000291 -0.000001023 -0.000001305 27 6 -0.000000149 0.000000886 -0.000000764 28 6 0.000000127 -0.000000458 -0.000001213 29 6 -0.000000186 0.000001430 -0.000000524 30 6 -0.000000122 0.000000753 -0.000000760 31 6 -0.000000210 0.000001327 -0.000000613 32 1 0.000000238 -0.000001015 -0.000001534 33 1 0.000000161 -0.000001099 0.000001094 34 1 0.000000321 -0.000001862 0.000000761 35 1 -0.000000222 0.000001546 -0.000001849 36 1 -0.000000139 0.000001188 -0.000002108 37 1 0.000000005 0.000000529 -0.000003085 38 1 -0.000000257 0.000001189 0.000001393 39 1 -0.000000436 0.000002233 0.000000602 40 1 0.000000196 -0.000001086 -0.000000263 41 1 -0.000000524 0.000002712 0.000000650 42 1 0.000000338 -0.000002242 0.000002767 43 1 0.000000597 -0.000002894 -0.000001681 44 1 -0.000000311 0.000000934 0.000004702 45 1 0.000000397 -0.000001977 -0.000001636 46 1 -0.000000244 0.000001378 -0.000000531 47 1 0.000000213 -0.000000994 -0.000001345 48 1 -0.000000435 0.000002381 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004702 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000021 Search for a local minimum. Step number 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 20 100 Trust test= 0.00D+00 RLast= 1.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 0 Eigenvalues --- 0.00072 0.00226 0.00278 0.00345 0.00514 Eigenvalues --- 0.00575 0.00973 0.01299 0.01477 0.01497 Eigenvalues --- 0.01800 0.01934 0.01964 0.02056 0.02065 Eigenvalues --- 0.02126 0.02134 0.02162 0.02164 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02223 0.02232 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02686 0.02808 0.02916 0.03887 Eigenvalues --- 0.04833 0.04959 0.05453 0.05599 0.05683 Eigenvalues --- 0.05754 0.05842 0.06293 0.06620 0.06957 Eigenvalues --- 0.07398 0.08190 0.08481 0.09332 0.12351 Eigenvalues --- 0.14478 0.14676 0.15729 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16012 Eigenvalues --- 0.16060 0.16082 0.16148 0.16825 0.17396 Eigenvalues --- 0.17801 0.18861 0.19948 0.21957 0.22230 Eigenvalues --- 0.22729 0.22851 0.23374 0.23887 0.24105 Eigenvalues --- 0.24289 0.24667 0.24838 0.24903 0.25019 Eigenvalues --- 0.25081 0.25796 0.25852 0.26256 0.26805 Eigenvalues --- 0.27923 0.28380 0.29443 0.29628 0.30951 Eigenvalues --- 0.32615 0.32799 0.34090 0.34437 0.34485 Eigenvalues --- 0.34514 0.34552 0.34831 0.34981 0.35312 Eigenvalues --- 0.35395 0.35423 0.35475 0.35517 0.35542 Eigenvalues --- 0.35573 0.35645 0.35795 0.36041 0.36083 Eigenvalues --- 0.36524 0.41302 0.42044 0.42349 0.42413 Eigenvalues --- 0.42927 0.44202 0.45078 0.45626 0.46377 Eigenvalues --- 0.46695 0.46762 0.47343 0.47505 0.47635 Eigenvalues --- 0.47775 0.48890 0.49499 0.50313 0.52366 Eigenvalues --- 0.53307 0.54205 0.55966 0.56963 0.61348 Eigenvalues --- 0.63714 0.66763 1.26411 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 100 99 98 97 96 95 94 93 92 91 RFO step: Lambda=-5.65257776D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.24571826D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 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-0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.052550D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720595 2.572117 2 9 0 -3.568666 -1.110796 1.745514 3 9 0 -7.012480 -1.111373 -1.421981 4 8 0 -0.870880 0.268630 -1.268138 5 7 0 -2.116377 2.042196 0.709462 6 7 0 1.546303 -1.023605 0.239126 7 7 0 -1.807980 2.736013 -0.408239 8 7 0 -3.470223 3.763710 0.716472 9 7 0 8.641678 0.969523 -1.663921 10 6 0 -1.557701 -0.217214 -0.142856 11 6 0 -0.888938 -1.569578 0.262731 12 6 0 -1.426306 0.804074 1.011947 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805618 -2.526560 -0.929598 15 6 0 0.475066 -1.390095 0.874454 16 6 0 -3.968622 -0.892781 0.471568 17 6 0 -3.517900 -0.263987 -1.770259 18 6 0 2.648259 -0.974215 1.063727 19 6 0 -5.305125 -1.117973 0.185331 20 6 0 -4.850774 -0.476827 -2.109090 21 6 0 -3.108918 2.666768 1.363153 22 6 0 2.400797 -1.320543 2.369775 23 6 0 -5.723945 -0.900675 -1.119198 24 6 0 3.942810 -0.566296 0.498532 25 6 0 -2.650079 3.756351 -0.359967 26 6 0 5.123694 -0.597664 1.256099 27 6 0 4.007709 -0.131801 -0.833839 28 6 0 6.332097 -0.203622 0.705819 29 6 0 5.211388 0.263949 -1.395407 30 6 0 6.383514 0.231324 -0.627070 31 6 0 7.628233 0.638169 -1.199047 32 1 0 -1.532965 -2.012621 1.028637 33 1 0 -0.366511 1.026402 1.160733 34 1 0 -1.844479 0.412597 1.939193 35 1 0 -0.148430 -2.116426 -1.697681 36 1 0 -1.795878 -2.689933 -1.362442 37 1 0 -0.407195 -3.492161 -0.607342 38 1 0 -1.058947 1.225549 -1.330609 39 1 0 -2.811909 0.059111 -2.526914 40 1 0 -5.991244 -1.450696 0.954949 41 1 0 -5.211347 -0.319934 -3.119397 42 1 0 -3.524125 2.297203 2.290483 43 1 0 3.083839 -1.358039 3.206301 44 1 0 -2.663334 4.517492 -1.128039 45 1 0 5.106095 -0.938922 2.285899 46 1 0 3.096000 -0.108561 -1.420103 47 1 0 7.239274 -0.232782 1.299893 48 1 0 5.250653 0.599838 -2.426247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748956 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082418 3.622693 6.201602 2.933889 0.000000 6 N 2.562503 5.332890 8.718930 3.128017 4.799539 7 N 5.939304 4.747273 6.551096 2.775889 1.351201 8 N 7.163228 4.982914 6.394294 4.786527 2.190105 9 N 9.353918 12.846964 15.793712 9.546552 11.068845 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678907 2.965561 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098175 6.385164 2.816373 5.027737 15 C 1.750890 4.145903 7.836749 3.025498 4.303884 16 C 5.228881 1.352935 3.591432 3.737841 3.478720 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255689 9.976344 4.400750 5.650309 19 C 6.534256 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665474 21 C 5.965232 3.824599 6.104843 4.205184 1.342587 22 C 1.712817 6.005679 10.150416 5.144293 5.871074 23 C 7.495343 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633722 11.135702 5.195174 6.600187 25 C 7.080883 5.382004 6.622171 4.019269 2.089699 26 C 4.705557 8.721235 12.438758 6.561795 7.725691 27 C 4.975190 8.063060 11.079261 4.914223 6.679256 28 C 6.080284 9.996451 13.543606 7.483476 8.741877 29 C 6.293190 9.425744 12.301022 6.083601 7.828715 30 C 6.768108 10.318737 13.486563 7.282760 8.792822 31 C 8.193124 11.708964 14.746561 8.507423 10.028515 32 H 2.769297 2.339077 6.069832 3.304185 4.108989 33 H 3.283206 3.894018 7.443749 2.593843 2.073045 34 H 3.416204 2.308908 6.350450 3.354936 2.059554 35 H 4.380741 4.956298 6.942717 2.528821 5.192426 36 H 4.784362 3.910990 5.450534 3.101227 5.175766 37 H 3.818530 4.604533 7.068350 3.846454 5.940066 38 H 5.212963 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935513 2.570878 2.609187 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460647 42 H 5.871153 3.451585 6.129388 4.880431 2.132231 43 H 2.447696 6.815485 11.109342 6.189221 6.696121 44 H 8.014985 6.383929 7.119381 4.613604 3.130920 45 H 4.437185 8.693275 12.674303 7.057874 7.970966 46 H 4.904184 7.446031 10.158100 3.987669 6.027410 47 H 6.780323 10.852698 14.535921 8.521784 9.646364 48 H 7.116510 9.905061 12.422609 6.238917 8.135490 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672047 12.655904 0.000000 10 C 3.229708 2.975671 4.499327 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574083 2.427960 3.608926 10.418827 1.547212 13 C 4.671929 3.426350 4.411308 11.825720 1.535087 14 C 3.025942 5.382492 7.026889 10.100161 2.552973 15 C 1.298270 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313997 4.689486 12.924711 2.578070 17 C 5.500982 3.711997 4.733756 12.222446 2.548138 18 C 1.377212 5.982520 7.746247 6.865803 4.440607 19 C 6.852290 5.237896 5.242119 14.222894 3.868109 20 C 6.836350 4.740657 5.279382 13.577053 3.844191 21 C 6.045939 2.198878 1.323639 12.252360 3.604399 22 C 2.314734 6.472002 7.940524 7.775841 4.816675 23 C 7.397072 5.391266 5.495947 14.497086 4.333354 24 C 2.453501 6.693210 8.587753 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703439 4.126700 26 C 3.743445 7.869659 9.652367 4.833095 6.836874 27 C 2.829326 6.498286 8.573093 4.834835 5.608791 28 C 4.877909 8.726021 10.574749 3.510855 7.935323 29 C 4.214539 7.507139 9.595766 3.512382 6.900794 30 C 5.071859 8.568660 10.553625 2.592162 7.968598 31 C 6.466815 9.698889 11.688197 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951397 2.731717 4.162121 9.440836 2.159829 34 H 4.055898 3.303034 3.920211 11.101896 2.194045 35 H 2.795997 5.287998 7.172060 9.316127 2.830288 36 H 4.063478 5.509223 6.983897 11.064588 2.767392 37 H 3.259821 6.386860 7.986381 10.144215 3.502097 38 H 3.782868 1.921801 4.055497 9.709726 1.934187 39 H 5.274208 3.558435 4.967593 11.522078 2.707974 40 H 7.583498 6.073427 5.796762 15.061155 4.731064 41 H 7.578962 5.317150 5.866988 13.988832 4.713754 42 H 6.398834 3.228127 2.151989 12.861058 4.013759 43 H 3.358569 7.331852 8.682585 7.747657 5.836285 44 H 7.091822 2.103190 2.149762 11.860799 4.960892 45 H 4.107136 8.280577 9.906113 5.634145 7.129227 46 H 2.447837 5.758862 7.916737 5.654756 4.827017 47 H 5.844703 9.673896 11.445770 3.492344 8.914513 48 H 4.843758 7.645908 9.794920 3.495262 7.227388 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825846 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446018 5.911358 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844868 5.827482 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628695 6.126382 5.435246 22 C 3.914589 4.583058 6.195844 4.756200 2.439111 23 C 5.072914 5.090939 2.798387 5.183569 6.530078 24 C 4.940442 5.564972 7.047593 5.331957 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702759 8.342747 6.607167 4.731104 27 C 5.219848 5.814749 7.061233 5.377003 4.120817 28 C 7.362439 7.829558 9.446203 7.682292 5.978376 29 C 6.582189 7.081389 8.331006 6.648931 5.506440 30 C 7.544770 8.000482 9.446836 7.705912 6.308196 31 C 8.919257 9.322054 10.745925 9.012101 7.718877 32 H 1.094381 2.818764 2.631188 2.151243 2.107960 33 H 2.796149 1.093038 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829853 4.236489 3.124685 35 H 2.165782 4.183823 3.546457 1.090898 2.744482 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164586 4.703012 4.014315 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091748 3.427674 5.621363 6.467095 41 H 5.628820 5.714712 3.427687 5.392111 7.030745 42 H 5.099802 2.874880 3.935836 6.405302 5.620928 43 H 4.948970 5.461806 7.197633 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358565 6.879916 8.610863 6.914359 4.862321 46 H 4.565767 5.215268 6.215246 4.616269 3.711686 47 H 8.302443 8.732140 10.430345 8.657502 6.875674 48 H 7.044966 7.512967 8.580098 6.978019 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643824 6.823300 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758805 1.391640 8.157798 2.425257 0.000000 21 C 3.768872 4.309856 6.818468 4.531540 4.997272 22 C 6.660005 7.299806 1.373659 8.012120 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918211 7.803909 1.470274 9.269668 9.172503 25 C 4.903512 4.348006 7.244138 5.577245 5.081564 26 C 9.130870 9.162277 2.511289 10.496549 10.527540 27 C 8.118191 7.584796 2.481637 9.420197 8.956451 28 C 10.326404 10.156626 3.780552 11.684686 11.534945 29 C 9.439078 8.753267 3.761651 10.724061 10.114603 30 C 10.470785 9.979490 4.273669 11.794274 11.353726 31 C 11.816167 11.197162 5.702636 13.125254 12.561728 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493002 3.619491 5.471715 5.749788 34 H 2.893081 4.125305 4.782717 4.170702 5.120301 35 H 4.560353 3.845793 4.092859 5.579798 4.996957 36 H 3.363654 3.002813 5.346059 4.145054 3.845479 37 H 4.539227 4.631411 4.297480 5.500438 5.576099 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653317 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698922 4.800975 7.092632 4.389426 5.367633 43 H 7.578418 8.339427 2.219836 8.919563 9.591037 44 H 5.790817 4.899517 7.948314 6.361011 5.539907 45 H 9.254426 9.554121 2.745160 10.622521 10.893516 46 H 7.355427 6.624986 2.668190 8.612505 7.985082 47 H 11.257826 11.186760 4.656492 12.624887 12.563836 48 H 9.778562 8.835385 4.629256 11.008891 10.163593 21 22 23 24 25 21 C 0.000000 22 C 6.875238 0.000000 23 C 5.072188 8.852156 0.000000 24 C 7.805584 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631428 7.930225 0.000000 26 C 8.856855 3.029355 11.108786 1.403345 9.055421 27 C 7.956453 3.776031 9.766150 1.402929 7.724533 28 C 9.889590 4.412638 12.213302 2.425529 9.874045 29 C 9.089042 4.958490 11.000643 2.426026 8.664391 30 C 9.999932 5.220288 12.170218 2.803608 9.700668 31 C 11.223479 6.625641 13.440799 4.232594 10.773616 32 H 4.948961 4.213325 4.838795 5.688319 6.037980 33 H 3.201964 3.824647 6.133011 4.641707 3.870379 34 H 2.648002 4.605599 5.111625 6.043711 4.137127 35 H 6.404072 4.865818 5.735771 4.895355 6.522058 36 H 6.152007 5.780723 4.323230 6.395749 6.579452 37 H 7.008178 4.632923 5.936803 5.357816 7.591617 38 H 3.679110 5.669679 5.131056 5.619078 3.143057 39 H 4.692623 7.283770 3.373841 7.427697 4.288524 40 H 5.042613 8.511465 2.162420 9.983783 6.325009 41 H 5.782201 9.438059 2.144951 9.846252 5.548932 42 H 1.081164 6.942556 5.166388 8.195476 3.149278 43 H 7.612260 1.080614 9.823247 2.949017 8.470718 44 H 3.135245 8.483088 6.222857 8.493042 1.081409 45 H 9.018808 2.733369 11.352793 2.164893 9.444809 46 H 7.345065 4.039230 8.860555 2.146571 7.005630 47 H 10.746929 5.073335 13.203907 3.408825 10.792016 48 H 9.408198 5.900115 11.153553 3.409494 8.755264 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076874 7.519644 8.393289 33 H 5.726171 4.945053 6.825779 6.182891 7.027889 34 H 7.074085 6.498783 8.292004 7.805569 8.620814 35 H 6.231111 4.685984 7.171671 5.872410 7.023136 36 H 7.688617 6.364360 8.747767 7.604491 8.716478 37 H 6.514696 5.552900 7.612946 6.804255 7.744577 38 H 6.945517 5.268793 7.798532 6.343971 7.541464 39 H 8.815687 7.029234 9.702188 8.105280 9.391213 40 H 11.151691 10.242964 12.388786 11.574245 12.588353 41 H 11.226538 9.500008 12.161287 10.580475 11.872505 42 H 9.177961 8.508229 10.291278 9.696860 10.532867 43 H 2.922750 4.322028 4.258670 5.322877 5.301761 44 H 9.617002 8.136663 10.323262 8.954070 10.023356 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344771 3.257871 0.000000 34 H 9.981568 2.609184 1.779648 0.000000 35 H 8.265163 3.059497 4.253876 4.743353 0.000000 36 H 9.995841 2.499026 4.713879 4.530878 1.776339 37 H 9.054162 2.476453 4.852335 4.878295 1.774386 38 H 8.708008 4.034412 2.593437 3.459705 3.483185 39 H 10.540166 4.309259 4.529279 4.583338 3.537613 40 H 13.946083 4.494157 6.149471 4.651480 6.451211 41 H 13.017700 5.796712 6.603376 6.120600 5.557138 42 H 11.802724 4.912389 3.586335 2.548795 6.839656 43 H 6.636524 5.146413 4.666349 5.387859 5.922140 44 H 10.998661 6.969316 4.764618 5.189277 7.117450 45 H 4.581838 6.841831 5.922660 7.089237 6.698168 46 H 4.598653 5.572170 4.465181 5.997067 3.825558 47 H 2.674798 8.955087 7.710569 9.129063 8.192176 48 H 2.675887 8.048518 6.678392 8.332648 6.087610 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817124 0.000000 39 H 3.153657 4.698823 2.421694 0.000000 40 H 4.950465 6.147352 6.059177 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418896 7.185359 4.509751 5.359442 4.681568 43 H 6.816083 5.593359 6.664919 8.344933 9.350631 44 H 7.263222 8.337615 3.667694 4.675050 7.143745 45 H 8.000854 6.729505 7.468052 9.319550 11.188578 46 H 5.531481 4.937783 4.364796 6.013031 9.487898 47 H 9.734455 8.528165 8.826480 10.758994 13.290934 48 H 7.849069 7.215547 6.434516 8.081302 11.917107 41 42 43 44 45 41 H 0.000000 42 H 6.242029 0.000000 43 H 10.483426 7.606885 0.000000 44 H 5.818811 4.166165 9.291843 0.000000 45 H 11.664046 9.217007 2.261044 10.089174 0.000000 46 H 8.481998 7.961294 4.792176 7.392943 4.297025 47 H 13.211952 11.101029 4.708316 11.248182 2.453833 48 H 10.525202 10.105707 6.344601 8.925500 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799282746 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000517 -0.000002340 -0.000001670 2 9 0.000000342 -0.000001757 -0.000000312 3 9 -0.000000120 0.000001090 0.000000252 4 8 -0.000000230 0.000001148 0.000000428 5 7 0.000000220 -0.000000581 0.000001934 6 7 0.000000267 -0.000000147 -0.000001208 7 7 -0.000000326 0.000000357 0.000003093 8 7 -0.000000258 -0.000000477 0.000004132 9 7 -0.000000198 0.000001827 -0.000000523 10 6 0.000000080 0.000000162 0.000000190 11 6 0.000000116 -0.000000345 -0.000001277 12 6 0.000000099 -0.000000893 0.000001098 13 6 0.000000057 0.000000334 0.000000127 14 6 -0.000000080 0.000000786 -0.000002135 15 6 0.000000028 -0.000000843 -0.000001119 16 6 -0.000000029 -0.000000634 0.000000051 17 6 -0.000000398 0.000001528 0.000000263 18 6 0.000000280 -0.000000939 -0.000001119 19 6 0.000000012 -0.000000348 -0.000000136 20 6 -0.000000406 0.000001753 0.000000531 21 6 0.000000222 -0.000001646 0.000003240 22 6 0.000000460 -0.000002109 -0.000001644 23 6 -0.000000117 0.000000869 0.000000142 24 6 0.000000106 -0.000000354 -0.000001112 25 6 0.000000197 -0.000000118 0.000003909 26 6 0.000000099 -0.000001055 -0.000001346 27 6 -0.000000146 0.000000857 -0.000000615 28 6 0.000000124 -0.000000534 -0.000001065 29 6 -0.000000336 0.000001454 -0.000000583 30 6 -0.000000038 0.000000795 -0.000000852 31 6 -0.000000347 0.000001274 -0.000000537 32 1 0.000000213 -0.000001023 -0.000001503 33 1 0.000000140 -0.000001134 0.000001092 34 1 0.000000303 -0.000001898 0.000000802 35 1 -0.000000210 0.000001564 -0.000001865 36 1 -0.000000160 0.000001194 -0.000002112 37 1 -0.000000001 0.000000535 -0.000003075 38 1 -0.000000260 0.000001159 0.000001412 39 1 -0.000000410 0.000002235 0.000000625 40 1 0.000000221 -0.000001086 -0.000000253 41 1 -0.000000489 0.000002707 0.000000689 42 1 0.000000233 -0.000002255 0.000002908 43 1 0.000000530 -0.000002905 -0.000001765 44 1 -0.000000363 0.000000978 0.000004724 45 1 0.000000432 -0.000002000 -0.000001692 46 1 -0.000000208 0.000001429 -0.000000535 47 1 0.000000256 -0.000001033 -0.000001348 48 1 -0.000000425 0.000002421 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004724 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000063 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= 5.87D-11 DEPred=-5.05D-12 R=-1.16D+01 Trust test=-1.16D+01 RLast= 1.11D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 -1 Eigenvalues --- 0.00086 0.00253 0.00266 0.00348 0.00511 Eigenvalues --- 0.00572 0.00972 0.01301 0.01491 0.01495 Eigenvalues --- 0.01799 0.01929 0.01974 0.02055 0.02064 Eigenvalues --- 0.02125 0.02135 0.02157 0.02164 0.02177 Eigenvalues --- 0.02181 0.02193 0.02202 0.02223 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02286 0.02465 Eigenvalues --- 0.02506 0.02683 0.02796 0.02919 0.03879 Eigenvalues --- 0.04812 0.04956 0.05450 0.05598 0.05681 Eigenvalues --- 0.05737 0.05842 0.06279 0.06612 0.06962 Eigenvalues --- 0.07395 0.08170 0.08477 0.09326 0.12307 Eigenvalues --- 0.14270 0.14640 0.15687 0.15970 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16011 0.16012 Eigenvalues --- 0.16056 0.16085 0.16145 0.16834 0.17377 Eigenvalues --- 0.17783 0.18863 0.20044 0.21957 0.22079 Eigenvalues --- 0.22652 0.22746 0.23369 0.23801 0.24112 Eigenvalues --- 0.24240 0.24671 0.24834 0.24903 0.25030 Eigenvalues --- 0.25079 0.25784 0.25848 0.26175 0.26783 Eigenvalues --- 0.27918 0.28359 0.29441 0.29626 0.30951 Eigenvalues --- 0.32581 0.32791 0.33843 0.34437 0.34480 Eigenvalues --- 0.34511 0.34553 0.34828 0.34988 0.35294 Eigenvalues --- 0.35395 0.35422 0.35476 0.35522 0.35537 Eigenvalues --- 0.35571 0.35635 0.35757 0.36028 0.36117 Eigenvalues --- 0.36390 0.41303 0.41978 0.42342 0.42409 Eigenvalues --- 0.42928 0.43933 0.45102 0.45625 0.46379 Eigenvalues --- 0.46696 0.46752 0.47337 0.47517 0.47618 Eigenvalues --- 0.47725 0.48871 0.49519 0.50277 0.52279 Eigenvalues --- 0.53230 0.54112 0.55934 0.56926 0.61272 Eigenvalues --- 0.63701 0.66721 1.26413 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 101 100 99 98 97 96 95 94 93 92 RFO step: Lambda=-5.71005594D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22817 0.77183 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 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1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 -0.00000 0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 -0.00000 0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10986 0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 -0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 -0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 0.00000 2.07292 A74 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 -0.00000 0.00000 2.09204 A78 2.09144 -0.00000 -0.00000 0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 -0.00000 0.00000 2.10000 A80 2.09175 0.00000 -0.00000 0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 0.00000 -0.00000 0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 -0.00000 0.00000 3.14099 A85 3.14122 -0.00000 -0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 0.00000 -0.00000 0.00660 D2 3.12112 -0.00000 -0.00000 0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 -0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 -0.00000 -0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 0.00000 -0.00000 0.00000 -0.00000 -0.98591 D11 1.09986 -0.00000 -0.00000 0.00000 -0.00000 1.09985 D12 -3.12375 0.00000 -0.00000 0.00000 -0.00000 -3.12375 D13 2.11949 -0.00000 -0.00000 0.00000 -0.00000 2.11949 D14 -2.07793 -0.00000 -0.00000 0.00000 -0.00000 -2.07793 D15 -0.01835 0.00000 -0.00000 0.00000 -0.00000 -0.01835 D16 -0.00461 0.00000 -0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 -0.00000 -0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 0.00000 -0.00000 -0.00000 0.03548 D20 -0.00695 0.00000 0.00000 -0.00000 0.00000 -0.00695 D21 -3.11995 0.00000 0.00000 -0.00000 0.00000 -3.11994 D22 0.00362 -0.00000 -0.00000 0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 -0.00000 -0.00000 0.00000 -0.00000 0.00544 D25 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D26 0.00736 -0.00000 -0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 0.00000 -0.00000 0.00000 -0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 -0.00000 0.00000 0.00000 -0.91568 D31 1.25266 -0.00000 -0.00000 0.00000 -0.00000 1.25266 D32 -2.98202 0.00000 -0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 -0.00000 -0.00000 0.00000 -0.00000 -2.98591 D34 -0.81756 -0.00000 -0.00000 0.00000 -0.00000 -0.81756 D35 1.23094 0.00000 -0.00000 0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 -0.00000 0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 -0.00000 0.00000 -0.00000 -2.93432 D38 -0.88582 0.00000 -0.00000 0.00000 -0.00000 -0.88582 D39 1.16052 -0.00000 -0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 -0.00000 -0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 -0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 0.00000 -0.00000 -0.00000 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0.00000 -3.11795 D61 1.06270 0.00000 -0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 -0.00000 0.00000 0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00000 0.00001 1.93530 D64 -1.23683 0.00000 -0.00000 0.00000 0.00000 -1.23683 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94350 -0.00000 -0.00000 0.00001 0.00000 0.94350 D67 -0.10284 0.00000 0.00000 0.00001 0.00001 -0.10284 D68 3.00821 -0.00000 -0.00000 0.00000 0.00000 3.00822 D69 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D71 3.13568 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 -0.00000 0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 -0.00000 0.00000 -0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D78 0.00310 0.00000 -0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 0.00000 -0.00000 0.00000 0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 -0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13585 -0.00000 0.00001 0.00000 0.00001 -3.13584 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D89 -3.05101 0.00000 0.00004 0.00000 0.00004 -3.05097 D90 0.09119 0.00000 0.00004 0.00000 0.00004 0.09123 D91 0.09483 0.00000 0.00004 0.00000 0.00004 0.09488 D92 -3.04616 0.00000 0.00004 0.00000 0.00004 -3.04611 D93 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 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 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13679 D102 0.01184 0.00000 0.00000 0.00000 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00001 0.00000 0.00001 -3.13034 D105 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 -0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.563532D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720593 2.572123 2 9 0 -3.568666 -1.110788 1.745518 3 9 0 -7.012480 -1.111378 -1.421977 4 8 0 -0.870879 0.268622 -1.268141 5 7 0 -2.116374 2.042199 0.709451 6 7 0 1.546302 -1.023605 0.239131 7 7 0 -1.807976 2.736009 -0.408253 8 7 0 -3.470218 3.763714 0.716450 9 7 0 8.641673 0.969538 -1.663917 10 6 0 -1.557700 -0.217217 -0.142856 11 6 0 -0.888939 -1.569578 0.262738 12 6 0 -1.426305 0.804078 1.011942 13 6 0 -3.036611 -0.461810 -0.473751 14 6 0 -0.805620 -2.526567 -0.929586 15 6 0 0.475065 -1.390094 0.874460 16 6 0 -3.968622 -0.892778 0.471572 17 6 0 -3.517899 -0.263996 -1.770259 18 6 0 2.648259 -0.974215 1.063730 19 6 0 -5.305126 -1.117972 0.185335 20 6 0 -4.850773 -0.476837 -2.109089 21 6 0 -3.108915 2.666775 1.363138 22 6 0 2.400799 -1.320543 2.369778 23 6 0 -5.723945 -0.900680 -1.119195 24 6 0 3.942809 -0.566295 0.498533 25 6 0 -2.650073 3.756349 -0.359987 26 6 0 5.123702 -0.597712 1.256085 27 6 0 4.007698 -0.131751 -0.833822 28 6 0 6.332104 -0.203666 0.705806 29 6 0 5.211376 0.264003 -1.395389 30 6 0 6.383511 0.231332 -0.627067 31 6 0 7.628229 0.638180 -1.199044 32 1 0 -1.532966 -2.012618 1.028646 33 1 0 -0.366510 1.026405 1.160728 34 1 0 -1.844479 0.412605 1.939190 35 1 0 -0.148431 -2.116438 -1.697671 36 1 0 -1.795880 -2.689941 -1.362430 37 1 0 -0.407199 -3.492167 -0.607325 38 1 0 -1.058945 1.225541 -1.330616 39 1 0 -2.811909 0.059097 -2.526915 40 1 0 -5.991245 -1.450691 0.954955 41 1 0 -5.211346 -0.319949 -3.119397 42 1 0 -3.524124 2.297216 2.290469 43 1 0 3.083841 -1.358034 3.206304 44 1 0 -2.663326 4.517486 -1.128063 45 1 0 5.106110 -0.939014 2.285870 46 1 0 3.095982 -0.108475 -1.420073 47 1 0 7.239289 -0.232864 1.299866 48 1 0 5.250634 0.599932 -2.426216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617832 4.273519 6.296612 0.000000 5 N 5.082424 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332889 8.718929 3.128015 4.799536 7 N 5.939309 4.747274 6.551098 2.775889 1.351201 8 N 7.163235 4.982915 6.394295 4.786527 2.190105 9 N 9.353917 12.846960 15.793709 9.546548 11.068833 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678912 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098175 6.385164 2.816373 5.027737 15 C 1.750889 4.145904 7.836749 3.025499 4.303884 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255689 9.976344 4.400750 5.650310 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965239 3.824600 6.104844 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144295 5.871079 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633721 11.135701 5.195173 6.600184 25 C 7.080888 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721241 12.438761 6.561802 7.725713 27 C 4.975189 8.063051 11.079255 4.914208 6.679221 28 C 6.080284 9.996455 13.543608 7.483481 8.741894 29 C 6.293189 9.425735 12.301017 6.083588 7.828681 30 C 6.768107 10.318734 13.486561 7.282757 8.792813 31 C 8.193123 11.708962 14.746559 8.507419 10.028504 32 H 2.769297 2.339076 6.069831 3.304185 4.108989 33 H 3.283212 3.894018 7.443749 2.593844 2.073045 34 H 3.416211 2.308908 6.350449 3.354937 2.059554 35 H 4.380738 4.956298 6.942717 2.528821 5.192427 36 H 4.784360 3.910989 5.450534 3.101227 5.175766 37 H 3.818525 4.604532 7.068348 3.846454 5.940066 38 H 5.212966 4.606488 6.396415 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871162 3.451585 6.129388 4.880431 2.132232 43 H 2.447697 6.815488 11.109343 6.189222 6.696126 44 H 8.014990 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693286 12.674307 7.057887 7.971010 46 H 4.904183 7.446015 10.158091 3.987640 6.027348 47 H 6.780323 10.852706 14.535925 8.521794 9.646394 48 H 7.116508 9.905048 12.422602 6.238896 8.135437 6 7 8 9 10 6 N 0.000000 7 N 5.079860 0.000000 8 N 6.950664 2.254814 0.000000 9 N 7.611734 10.672032 12.655888 0.000000 10 C 3.229707 2.975671 4.499327 10.380233 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574081 2.427959 3.608926 10.418819 1.547212 13 C 4.671927 3.426351 4.411309 11.825717 1.535088 14 C 3.025943 5.382492 7.026889 10.100166 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521370 4.313999 4.689488 12.924708 2.578071 17 C 5.500980 3.711998 4.733756 12.222443 2.548138 18 C 1.377212 5.982519 7.746247 6.865803 4.440607 19 C 6.852289 5.237898 5.242120 14.222891 3.868109 20 C 6.836349 4.740659 5.279383 13.577050 3.844191 21 C 6.045936 2.198878 1.323639 12.252347 3.604399 22 C 2.314734 6.472006 7.940529 7.775839 4.816677 23 C 7.397071 5.391268 5.495949 14.497084 4.333354 24 C 2.453501 6.693206 8.587750 5.395767 5.548769 25 C 6.388776 1.323839 1.353296 11.703421 4.126700 26 C 3.743443 7.869681 9.652394 4.833095 6.836881 27 C 2.829328 6.498247 8.573052 4.834835 5.608778 28 C 4.877908 8.726037 10.574770 3.510855 7.935328 29 C 4.214541 7.507100 9.595724 3.512382 6.900783 30 C 5.071859 8.568649 10.553613 2.592162 7.968594 31 C 6.466816 9.698875 11.688182 1.163175 9.285932 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951394 2.731717 4.162122 9.440827 2.159829 34 H 4.055897 3.303034 3.920211 11.101889 2.194045 35 H 2.795998 5.287999 7.172060 9.316132 2.830288 36 H 4.063478 5.509223 6.983897 11.064592 2.767391 37 H 3.259824 6.386860 7.986381 10.144224 3.502097 38 H 3.782865 1.921800 4.055496 9.709717 1.934187 39 H 5.274206 3.558436 4.967593 11.522075 2.707974 40 H 7.583497 6.073429 5.796764 15.061152 4.731064 41 H 7.578961 5.317153 5.866988 13.988829 4.713754 42 H 6.398832 3.228127 2.151989 12.861046 4.013759 43 H 3.358569 7.331854 8.682590 7.747654 5.836287 44 H 7.091817 2.103190 2.149762 11.860779 4.960892 45 H 4.107131 8.280620 9.906167 5.634146 7.129240 46 H 2.447841 5.758791 7.916664 5.654756 4.826994 47 H 5.844701 9.673927 11.445809 3.492344 8.914522 48 H 4.843760 7.645846 9.794852 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446019 5.911358 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844868 5.827482 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183569 6.530078 24 C 4.940442 5.564971 7.047592 5.331957 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702776 8.342752 6.607155 4.731102 27 C 5.219850 5.814723 7.061223 5.377020 4.120819 28 C 7.362437 7.829571 9.446206 7.682283 5.978374 29 C 6.582192 7.081365 8.330997 6.648947 5.506441 30 C 7.544770 8.000476 9.446833 7.705915 6.308196 31 C 8.919257 9.322047 10.745922 9.012105 7.718877 32 H 1.094381 2.818764 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829852 4.236489 3.124685 35 H 2.165782 4.183823 3.546457 1.090898 2.744481 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621362 6.467095 41 H 5.628820 5.714712 3.427687 5.392111 7.030745 42 H 5.099803 2.874880 3.935835 6.405302 5.620929 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982772 45 H 6.358560 6.879950 8.610873 6.914335 4.862317 46 H 4.565772 5.215221 6.215229 4.616302 3.711689 47 H 8.302441 8.732162 10.430352 8.657487 6.875672 48 H 7.044970 7.512930 8.580084 6.978045 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643824 6.823300 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309856 6.818469 4.531541 4.997272 22 C 6.660007 7.299807 1.373659 8.012122 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918211 7.803907 1.470274 9.269668 9.172502 25 C 4.903514 4.348007 7.244138 5.577247 5.081566 26 C 9.130875 9.162281 2.511288 10.496552 10.527543 27 C 8.118183 7.584788 2.481637 9.420190 8.956445 28 C 10.326408 10.156628 3.780551 11.684689 11.534947 29 C 9.439070 8.753260 3.761651 10.724055 10.114596 30 C 10.470783 9.979487 4.273669 11.794272 11.353724 31 C 11.816164 11.197159 5.702636 13.125251 12.561725 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619492 5.471715 5.749788 34 H 2.893080 4.125305 4.782719 4.170701 5.120301 35 H 4.560353 3.845794 4.092857 5.579798 4.996957 36 H 3.363653 3.002813 5.346059 4.145054 3.845478 37 H 4.539226 4.631410 4.297479 5.500437 5.576098 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653317 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698922 4.800974 7.092634 4.389426 5.367632 43 H 7.578421 8.339429 2.219835 8.919565 9.591038 44 H 5.790819 4.899518 7.948313 6.361014 5.539910 45 H 9.254435 9.554128 2.745158 10.622528 10.893521 46 H 7.355412 6.624971 2.668190 8.612493 7.985071 47 H 11.257834 11.186766 4.656491 12.624893 12.563841 48 H 9.778550 8.835373 4.629256 11.008880 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072188 8.852157 0.000000 24 C 7.805581 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631431 7.930221 0.000000 26 C 8.856880 3.029356 11.108789 1.403345 9.055446 27 C 7.956416 3.776029 9.766144 1.402929 7.724490 28 C 9.889609 4.412638 12.213304 2.425529 9.874064 29 C 9.089006 4.958489 11.000637 2.426025 8.664347 30 C 9.999923 5.220287 12.170216 2.803607 9.700655 31 C 11.223468 6.625640 13.440797 4.232593 10.773600 32 H 4.948961 4.213325 4.838795 5.688320 6.037980 33 H 3.201964 3.824652 6.133011 4.641705 3.870379 34 H 2.648002 4.605604 5.111624 6.043711 4.137127 35 H 6.404072 4.865815 5.735771 4.895355 6.522058 36 H 6.152007 5.780722 4.323230 6.395749 6.579452 37 H 7.008178 4.632920 5.936801 5.357818 7.591617 38 H 3.679109 5.669681 5.131057 5.619075 3.143056 39 H 4.692623 7.283772 3.373841 7.427696 4.288524 40 H 5.042614 8.511467 2.162420 9.983782 6.325011 41 H 5.782201 9.438060 2.144950 9.846251 5.548934 42 H 1.081164 6.942563 5.166388 8.195475 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470721 44 H 3.135245 8.483091 6.222860 8.493037 1.081409 45 H 9.018858 2.733370 11.352799 2.164892 9.444859 46 H 7.345000 4.039227 8.860544 2.146571 7.005555 47 H 10.746964 5.073336 13.203911 3.408825 10.792052 48 H 9.408140 5.900113 11.153543 3.409494 8.755195 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076872 7.519647 8.393289 33 H 5.726192 4.945022 6.825793 6.182863 7.027883 34 H 7.074102 6.498760 8.292016 7.805548 8.620810 35 H 6.231098 4.686003 7.171661 5.872427 7.023139 36 H 7.688605 6.364376 8.747759 7.604506 8.716481 37 H 6.514677 5.552928 7.612933 6.804281 7.744583 38 H 6.945530 5.268767 7.798541 6.343947 7.541457 39 H 8.815690 7.029226 9.702190 8.105272 9.391210 40 H 11.151695 10.242958 12.388789 11.574239 12.588351 41 H 11.226540 9.500002 12.161289 10.580470 11.872503 42 H 9.177987 8.508196 10.291297 9.696827 10.532859 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617028 8.136617 10.323281 8.954022 10.023342 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344763 3.257871 0.000000 34 H 9.981562 2.609183 1.779648 0.000000 35 H 8.265167 3.059497 4.253876 4.743353 0.000000 36 H 9.995845 2.499027 4.713878 4.530877 1.776339 37 H 9.054170 2.476453 4.852335 4.878295 1.774386 38 H 8.708001 4.034412 2.593437 3.459705 3.483186 39 H 10.540163 4.309259 4.529279 4.583338 3.537614 40 H 13.946080 4.494157 6.149471 4.651479 6.451211 41 H 13.017697 5.796712 6.603376 6.120599 5.557139 42 H 11.802714 4.912389 3.586335 2.548796 6.839656 43 H 6.636521 5.146414 4.666353 5.387864 5.922138 44 H 10.998643 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841825 5.922700 7.089270 6.698143 46 H 4.598652 5.572176 4.465124 5.997027 3.825597 47 H 2.674798 8.955084 7.710595 9.129085 8.192159 48 H 2.675887 8.048522 6.678349 8.332616 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153657 4.698823 2.421695 0.000000 40 H 4.950465 6.147351 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778150 2.500402 4.299670 42 H 6.418896 7.185359 4.509751 5.359441 4.681569 43 H 6.816082 5.593357 6.664921 8.344934 9.350633 44 H 7.263222 8.337615 3.667693 4.675050 7.143748 45 H 8.000831 6.729468 7.468076 9.319557 11.188585 46 H 5.531510 4.937834 4.364747 6.013015 9.487887 47 H 9.734440 8.528142 8.826497 10.758999 13.290940 48 H 7.849093 7.215588 6.434478 8.081289 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242028 0.000000 43 H 10.483427 7.606892 0.000000 44 H 5.818814 4.166165 9.291846 0.000000 45 H 11.664049 9.217057 2.261050 10.089225 0.000000 46 H 8.481988 7.961236 4.792171 7.392863 4.297025 47 H 13.211956 11.101065 4.708318 11.248220 2.453834 48 H 10.525194 10.105655 6.344596 8.925424 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800316428 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2104. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2419 908. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2104. Iteration 1 A^-1*A deviation from orthogonality is 3.26D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000487 -0.000002381 -0.000001590 2 9 0.000000316 -0.000001754 -0.000000345 3 9 -0.000000227 0.000001078 0.000000215 4 8 -0.000000220 0.000001141 0.000000493 5 7 0.000000049 -0.000000698 0.000002305 6 7 0.000000033 -0.000000194 -0.000001105 7 7 -0.000000190 0.000000287 0.000002992 8 7 -0.000000052 -0.000000763 0.000004185 9 7 -0.000000320 0.000001779 -0.000000464 10 6 -0.000000051 0.000000084 0.000000136 11 6 0.000000094 -0.000000313 -0.000001232 12 6 0.000000143 -0.000000991 0.000001069 13 6 -0.000000078 0.000000312 0.000000170 14 6 -0.000000086 0.000000827 -0.000002124 15 6 0.000000239 -0.000000790 -0.000001340 16 6 0.000000157 -0.000000546 -0.000000112 17 6 -0.000000270 0.000001511 0.000000452 18 6 0.000000213 -0.000000933 -0.000001269 19 6 0.000000045 -0.000000364 -0.000000064 20 6 -0.000000314 0.000001799 0.000000434 21 6 0.000000202 -0.000001447 0.000003061 22 6 0.000000417 -0.000002141 -0.000001547 23 6 -0.000000148 0.000000841 0.000000239 24 6 0.000000103 -0.000000362 -0.000001087 25 6 -0.000000104 0.000000219 0.000003938 26 6 0.000000244 -0.000001014 -0.000001325 27 6 -0.000000130 0.000000878 -0.000000737 28 6 0.000000111 -0.000000465 -0.000001199 29 6 -0.000000209 0.000001425 -0.000000536 30 6 -0.000000094 0.000000761 -0.000000780 31 6 -0.000000247 0.000001319 -0.000000594 32 1 0.000000244 -0.000001022 -0.000001518 33 1 0.000000168 -0.000001112 0.000001095 34 1 0.000000317 -0.000001868 0.000000773 35 1 -0.000000220 0.000001545 -0.000001855 36 1 -0.000000139 0.000001187 -0.000002106 37 1 0.000000008 0.000000530 -0.000003089 38 1 -0.000000261 0.000001165 0.000001390 39 1 -0.000000435 0.000002238 0.000000606 40 1 0.000000208 -0.000001089 -0.000000250 41 1 -0.000000516 0.000002712 0.000000658 42 1 0.000000310 -0.000002241 0.000002801 43 1 0.000000580 -0.000002897 -0.000001695 44 1 -0.000000338 0.000000963 0.000004716 45 1 0.000000411 -0.000001974 -0.000001639 46 1 -0.000000237 0.000001383 -0.000000542 47 1 0.000000219 -0.000000999 -0.000001338 48 1 -0.000000430 0.000002377 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000058 RMS 0.000000016 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= -2.27D-12 DEPred=-2.56D-11 R= 8.87D-02 Trust test= 8.87D-02 RLast= 8.88D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 1 Eigenvalues --- 0.00071 0.00209 0.00280 0.00346 0.00519 Eigenvalues --- 0.00580 0.00971 0.01300 0.01480 0.01501 Eigenvalues --- 0.01800 0.01945 0.01965 0.02057 0.02065 Eigenvalues --- 0.02126 0.02134 0.02162 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02225 0.02233 Eigenvalues --- 0.02241 0.02261 0.02269 0.02287 0.02471 Eigenvalues --- 0.02506 0.02686 0.02812 0.02913 0.03889 Eigenvalues --- 0.04853 0.04960 0.05451 0.05600 0.05683 Eigenvalues --- 0.05757 0.05839 0.06290 0.06620 0.06949 Eigenvalues --- 0.07402 0.08234 0.08485 0.09338 0.12394 Eigenvalues --- 0.14600 0.14678 0.15746 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16010 0.16012 Eigenvalues --- 0.16046 0.16083 0.16150 0.16834 0.17395 Eigenvalues --- 0.17810 0.18838 0.19864 0.21949 0.22220 Eigenvalues --- 0.22703 0.22916 0.23380 0.23936 0.24107 Eigenvalues --- 0.24308 0.24685 0.24816 0.24898 0.25015 Eigenvalues --- 0.25082 0.25799 0.25852 0.26269 0.26817 Eigenvalues --- 0.27900 0.28414 0.29427 0.29637 0.30900 Eigenvalues --- 0.32495 0.32752 0.34065 0.34437 0.34484 Eigenvalues --- 0.34513 0.34552 0.34831 0.34982 0.35335 Eigenvalues --- 0.35395 0.35427 0.35478 0.35511 0.35545 Eigenvalues --- 0.35570 0.35645 0.35788 0.36034 0.36075 Eigenvalues --- 0.36489 0.41324 0.42048 0.42396 0.42443 Eigenvalues --- 0.42928 0.44295 0.45094 0.45602 0.46378 Eigenvalues --- 0.46696 0.46830 0.47325 0.47491 0.47649 Eigenvalues --- 0.47755 0.48912 0.49513 0.50250 0.52329 Eigenvalues --- 0.53321 0.54195 0.55991 0.56971 0.61147 Eigenvalues --- 0.63695 0.66662 1.26387 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 102 101 100 99 98 97 96 95 94 93 RFO step: Lambda=-5.76506428D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74624 0.25376 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001284 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 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0.00000 -0.00000 -0.00000 1.92778 A55 2.14421 0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10997 -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 0.000072 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-3.303638D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720578 2.572125 2 9 0 -3.568669 -1.110795 1.745514 3 9 0 -7.012475 -1.111385 -1.421990 4 8 0 -0.870879 0.268632 -1.268134 5 7 0 -2.116383 2.042200 0.709460 6 7 0 1.546304 -1.023601 0.239130 7 7 0 -1.807984 2.736015 -0.408240 8 7 0 -3.470236 3.763709 0.716460 9 7 0 8.641681 0.969512 -1.663928 10 6 0 -1.557701 -0.217212 -0.142852 11 6 0 -0.888937 -1.569573 0.262739 12 6 0 -1.426311 0.804080 1.011949 13 6 0 -3.036610 -0.461807 -0.473751 14 6 0 -0.805616 -2.526559 -0.929587 15 6 0 0.475067 -1.390086 0.874461 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517896 -0.263991 -1.770260 18 6 0 2.648262 -0.974209 1.063730 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850769 -0.476835 -2.109094 21 6 0 -3.108931 2.666769 1.363145 22 6 0 2.400800 -1.320530 2.369780 23 6 0 -5.723942 -0.900684 -1.119204 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650085 3.756351 -0.359974 26 6 0 5.123703 -0.597700 1.256086 27 6 0 4.007704 -0.131768 -0.833829 28 6 0 6.332106 -0.203661 0.705805 29 6 0 5.211383 0.263979 -1.395399 30 6 0 6.383517 0.231319 -0.627074 31 6 0 7.628235 0.638160 -1.199052 32 1 0 -1.532963 -2.012615 1.028646 33 1 0 -0.366517 1.026409 1.160738 34 1 0 -1.844486 0.412603 1.939195 35 1 0 -0.148429 -2.116426 -1.697672 36 1 0 -1.795876 -2.689935 -1.362430 37 1 0 -0.407191 -3.492158 -0.607328 38 1 0 -1.058946 1.225551 -1.330607 39 1 0 -2.811904 0.059107 -2.526913 40 1 0 -5.991245 -1.450702 0.954944 41 1 0 -5.211339 -0.319944 -3.119402 42 1 0 -3.524141 2.297204 2.290473 43 1 0 3.083842 -1.358020 3.206305 44 1 0 -2.663340 4.517491 -1.128047 45 1 0 5.106109 -0.938987 2.285876 46 1 0 3.095990 -0.108501 -1.420083 47 1 0 7.239289 -0.232850 1.299869 48 1 0 5.250643 0.599894 -2.426230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082417 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718929 3.128016 4.799544 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163228 4.982913 6.394291 4.786526 2.190105 9 N 9.353917 12.846969 15.793709 9.546553 11.068856 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098172 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255694 9.976344 4.400749 5.650316 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144291 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633727 11.135701 5.195174 6.600196 25 C 7.080880 5.382005 6.622172 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561800 7.725718 27 C 4.975189 8.063059 11.079256 4.914215 6.679245 28 C 6.080284 9.996461 13.543608 7.483481 8.741904 29 C 6.293189 9.425744 12.301017 6.083595 7.828708 30 C 6.768107 10.318742 13.486561 7.282760 8.792833 31 C 8.193123 11.708970 14.746559 8.507424 10.028526 32 H 2.769298 2.339077 6.069834 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350450 3.354937 2.059554 35 H 4.380742 4.956296 6.942711 2.528822 5.192427 36 H 4.784363 3.910984 5.450529 3.101230 5.175766 37 H 3.818531 4.604531 7.068346 3.846454 5.940066 38 H 5.212959 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609188 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871157 3.451582 6.129383 4.880429 2.132232 43 H 2.447697 6.815492 11.109345 6.189218 6.696124 44 H 8.014982 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693289 12.674307 7.057883 7.971007 46 H 4.904183 7.446024 10.158092 3.987651 6.027380 47 H 6.780323 10.852711 14.535925 8.521792 9.646400 48 H 7.116509 9.905058 12.422602 6.238906 8.135471 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672056 12.655920 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418836 1.547212 13 C 4.671929 3.426351 4.411306 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689485 12.924714 2.578071 17 C 5.500980 3.711998 4.733752 12.222444 2.548138 18 C 1.377212 5.982523 7.746255 6.865803 4.440609 19 C 6.852290 5.237899 5.242117 14.222895 3.868109 20 C 6.836348 4.740659 5.279378 13.577050 3.844191 21 C 6.045945 2.198878 1.323639 12.252376 3.604398 22 C 2.314734 6.472002 7.940530 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693216 8.587765 5.395767 5.548773 25 C 6.388784 1.323839 1.353296 11.703450 4.126699 26 C 3.743444 7.869684 9.652402 4.833095 6.836882 27 C 2.829328 6.498271 8.573081 4.834835 5.608786 28 C 4.877908 8.726045 10.574784 3.510855 7.935330 29 C 4.214540 7.507127 9.595758 3.512382 6.900791 30 C 5.071859 8.568668 10.553639 2.592162 7.968600 31 C 6.466815 9.698897 11.688212 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939214 2.143944 33 H 2.951405 2.731716 4.162122 9.440848 2.159829 34 H 4.055905 3.303033 3.920211 11.101907 2.194045 35 H 2.795995 5.288000 7.172058 9.316125 2.830287 36 H 4.063476 5.509225 6.983894 11.064585 2.767392 37 H 3.259818 6.386861 7.986380 10.144210 3.502097 38 H 3.782868 1.921801 4.055495 9.709728 1.934187 39 H 5.274205 3.558436 4.967589 11.522074 2.707974 40 H 7.583499 6.073430 5.796761 15.061157 4.731064 41 H 7.578959 5.317153 5.866984 13.988826 4.713754 42 H 6.398842 3.228127 2.151990 12.861076 4.013757 43 H 3.358569 7.331850 8.682590 7.747655 5.836285 44 H 7.091824 2.103190 2.149762 11.860810 4.960892 45 H 4.107132 8.280615 9.906165 5.634145 7.129239 46 H 2.447841 5.758824 7.916701 5.654755 4.827005 47 H 5.844701 9.673931 11.445819 3.492344 8.914523 48 H 4.843760 7.645882 9.794895 3.495262 7.227381 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446025 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564981 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171151 6.702781 8.342752 6.607154 4.731102 27 C 5.219850 5.814742 7.061228 5.377010 4.120818 28 C 7.362437 7.829579 9.446208 7.682281 5.978374 29 C 6.582191 7.081386 8.331002 6.648937 5.506440 30 C 7.544770 8.000491 9.446837 7.705909 6.308196 31 C 8.919256 9.322064 10.745926 9.012098 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935832 6.405299 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358560 6.879948 8.610872 6.914339 4.862318 46 H 4.565771 5.215246 6.215236 4.616288 3.711689 47 H 8.302441 8.732168 10.430353 8.657487 6.875672 48 H 7.044969 7.512955 8.580091 6.978032 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309853 6.818477 4.531538 4.997268 22 C 6.660009 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803907 1.470274 9.269670 9.172501 25 C 4.903513 4.348005 7.244143 5.577246 5.081563 26 C 9.130877 9.162279 2.511288 10.496555 10.527541 27 C 8.118188 7.584790 2.481637 9.420194 8.956445 28 C 10.326411 10.156627 3.780551 11.684692 11.534946 29 C 9.439076 8.753261 3.761651 10.724059 10.114597 30 C 10.470788 9.979488 4.273669 11.794275 11.353723 31 C 11.816169 11.197160 5.702636 13.125255 12.561725 32 H 2.738029 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493003 3.619499 5.471716 5.749788 34 H 2.893081 4.125305 4.782726 4.170702 5.120301 35 H 4.560349 3.845789 4.092857 5.579793 4.996952 36 H 3.363649 3.002812 5.346057 4.145048 3.845476 37 H 4.539225 4.631410 4.297476 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698918 4.800970 7.092644 4.389421 5.367628 43 H 7.578423 8.339427 2.219835 8.919568 9.591038 44 H 5.790818 4.899517 7.948318 6.361013 5.539908 45 H 9.254437 9.554126 2.745158 10.622529 10.893519 46 H 7.355419 6.624974 2.668191 8.612497 7.985072 47 H 11.257836 11.186764 4.656491 12.624895 12.563839 48 H 9.778557 8.835376 4.629256 11.008885 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805596 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631429 7.930233 0.000000 26 C 8.856888 3.029355 11.108789 1.403345 9.055451 27 C 7.956443 3.776030 9.766145 1.402929 7.724517 28 C 9.889623 4.412638 12.213304 2.425529 9.874075 29 C 9.089036 4.958489 11.000639 2.426025 8.664379 30 C 9.999947 5.220287 12.170216 2.803607 9.700678 31 C 11.223495 6.625640 13.440798 4.232593 10.773627 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641717 3.870379 34 H 2.648002 4.605606 5.111625 6.043722 4.137127 35 H 6.404071 4.865817 5.735765 4.895352 6.522057 36 H 6.152003 5.780722 4.323225 6.395746 6.579452 37 H 7.008177 4.632921 5.936800 5.357810 7.591616 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427694 4.288522 40 H 5.042611 8.511470 2.162420 9.983786 6.325010 41 H 5.782197 9.438059 2.144950 9.846249 5.548932 42 H 1.081164 6.942566 5.166383 8.195491 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222859 8.493049 1.081409 45 H 9.018857 2.733370 11.352798 2.164892 9.444854 46 H 7.345034 4.039228 8.860546 2.146571 7.005590 47 H 10.746974 5.073336 13.203911 3.408825 10.792059 48 H 9.408178 5.900114 11.153545 3.409494 8.755236 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076871 7.519646 8.393289 33 H 5.726197 4.945046 6.825803 6.182888 7.027901 34 H 7.074108 6.498779 8.292026 7.805568 8.620825 35 H 6.231098 4.685993 7.171660 5.872417 7.023133 36 H 7.688605 6.364368 8.747757 7.604497 8.716475 37 H 6.514675 5.552911 7.612928 6.804263 7.744571 38 H 6.945529 5.268780 7.798543 6.343962 7.541466 39 H 8.815688 7.029226 9.702188 8.105272 9.391209 40 H 11.151698 10.242962 12.388792 11.574244 12.588356 41 H 11.226537 9.500000 12.161286 10.580468 11.872501 42 H 9.177997 8.508223 10.291312 9.696857 10.532884 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617032 8.136645 10.323291 8.954055 10.023365 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344783 3.257869 0.000000 34 H 9.981579 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253879 4.743353 0.000000 36 H 9.995838 2.499026 4.713880 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309261 4.529279 4.583338 3.537611 40 H 13.946085 4.494158 6.149471 4.651480 6.451206 41 H 13.017695 5.796714 6.603376 6.120599 5.557133 42 H 11.802742 4.912387 3.586337 2.548795 6.839654 43 H 6.636522 5.146414 4.666350 5.387865 5.922140 44 H 10.998671 6.969315 4.764618 5.189277 7.117450 45 H 4.581838 6.841825 5.922698 7.089270 6.698148 46 H 4.598652 5.572174 4.465156 5.997050 3.825581 47 H 2.674798 8.955084 7.710602 9.129092 8.192160 48 H 2.675887 8.048521 6.678379 8.332639 6.087624 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778149 2.500402 4.299670 42 H 6.418891 7.185356 4.509750 5.359438 4.681564 43 H 6.816083 5.593359 6.664916 8.344931 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000835 6.729472 7.468071 9.319553 11.188587 46 H 5.531499 4.937812 4.364768 6.013018 9.487892 47 H 9.734440 8.528139 8.826497 10.758996 13.290943 48 H 7.849081 7.215565 6.434498 8.081291 11.917102 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606895 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664047 9.217059 2.261049 10.089220 0.000000 46 H 8.481988 7.961268 4.792172 7.392899 4.297025 47 H 13.211952 11.101076 4.708317 11.248225 2.453834 48 H 10.525192 10.105691 6.344597 8.925468 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797852191 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.44D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1315 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2313 1077. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000479 -0.000002386 -0.000001692 2 9 0.000000346 -0.000001733 -0.000000348 3 9 -0.000000166 0.000001094 0.000000248 4 8 -0.000000217 0.000001114 0.000000458 5 7 0.000000055 -0.000000814 0.000002390 6 7 0.000000112 -0.000000202 -0.000001141 7 7 -0.000000095 0.000000356 0.000002788 8 7 0.000000093 -0.000000844 0.000004128 9 7 -0.000000306 0.000001790 -0.000000469 10 6 0.000000024 0.000000039 0.000000144 11 6 0.000000083 -0.000000261 -0.000001220 12 6 0.000000151 -0.000001034 0.000001057 13 6 -0.000000031 0.000000354 0.000000162 14 6 -0.000000060 0.000000807 -0.000002126 15 6 0.000000151 -0.000000843 -0.000001232 16 6 0.000000033 -0.000000623 -0.000000028 17 6 -0.000000321 0.000001518 0.000000381 18 6 0.000000191 -0.000000906 -0.000001270 19 6 0.000000088 -0.000000339 -0.000000068 20 6 -0.000000371 0.000001769 0.000000482 21 6 0.000000057 -0.000001255 0.000003094 22 6 0.000000467 -0.000002142 -0.000001532 23 6 -0.000000178 0.000000846 0.000000164 24 6 0.000000116 -0.000000361 -0.000001110 25 6 -0.000000264 0.000000251 0.000004087 26 6 0.000000192 -0.000001042 -0.000001336 27 6 -0.000000155 0.000000867 -0.000000681 28 6 0.000000129 -0.000000511 -0.000001086 29 6 -0.000000309 0.000001438 -0.000000579 30 6 -0.000000138 0.000000754 -0.000000771 31 6 -0.000000118 0.000001358 -0.000000650 32 1 0.000000220 -0.000001016 -0.000001527 33 1 0.000000172 -0.000001092 0.000001094 34 1 0.000000305 -0.000001879 0.000000777 35 1 -0.000000221 0.000001554 -0.000001847 36 1 -0.000000154 0.000001190 -0.000002112 37 1 0.000000002 0.000000534 -0.000003079 38 1 -0.000000263 0.000001204 0.000001405 39 1 -0.000000406 0.000002235 0.000000610 40 1 0.000000203 -0.000001083 -0.000000267 41 1 -0.000000508 0.000002711 0.000000663 42 1 0.000000325 -0.000002257 0.000002796 43 1 0.000000584 -0.000002892 -0.000001691 44 1 -0.000000312 0.000000915 0.000004719 45 1 0.000000415 -0.000001983 -0.000001653 46 1 -0.000000229 0.000001397 -0.000000531 47 1 0.000000245 -0.000000999 -0.000001356 48 1 -0.000000413 0.000002404 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004719 RMS 0.000001282 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 0.000000021 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= -3.96D-11 DEPred=-3.30D-12 R= 1.20D+01 Trust test= 1.20D+01 RLast= 2.89D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 1 Eigenvalues --- 0.00076 0.00253 0.00280 0.00349 0.00511 Eigenvalues --- 0.00566 0.00969 0.01295 0.01481 0.01498 Eigenvalues --- 0.01800 0.01927 0.01967 0.02056 0.02065 Eigenvalues --- 0.02125 0.02135 0.02158 0.02164 0.02177 Eigenvalues --- 0.02180 0.02192 0.02202 0.02223 0.02232 Eigenvalues --- 0.02242 0.02261 0.02268 0.02287 0.02468 Eigenvalues --- 0.02506 0.02688 0.02799 0.02918 0.03876 Eigenvalues --- 0.04817 0.04954 0.05451 0.05600 0.05683 Eigenvalues --- 0.05742 0.05836 0.06265 0.06620 0.06952 Eigenvalues --- 0.07396 0.08159 0.08476 0.09332 0.12284 Eigenvalues --- 0.14330 0.14708 0.15719 0.15971 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16011 0.16012 Eigenvalues --- 0.16052 0.16083 0.16141 0.16826 0.17398 Eigenvalues --- 0.17780 0.18861 0.19969 0.21964 0.22188 Eigenvalues --- 0.22721 0.22774 0.23373 0.23823 0.24105 Eigenvalues --- 0.24272 0.24686 0.24847 0.24906 0.25027 Eigenvalues --- 0.25080 0.25789 0.25838 0.26200 0.26796 Eigenvalues --- 0.27867 0.28365 0.29442 0.29618 0.30961 Eigenvalues --- 0.32617 0.32842 0.34084 0.34437 0.34485 Eigenvalues --- 0.34508 0.34539 0.34837 0.34960 0.35269 Eigenvalues --- 0.35395 0.35421 0.35475 0.35522 0.35539 Eigenvalues --- 0.35573 0.35633 0.35774 0.36035 0.36098 Eigenvalues --- 0.36495 0.41299 0.42013 0.42329 0.42406 Eigenvalues --- 0.42935 0.44098 0.45093 0.45613 0.46370 Eigenvalues --- 0.46696 0.46727 0.47335 0.47492 0.47616 Eigenvalues --- 0.47738 0.48859 0.49501 0.50117 0.52344 Eigenvalues --- 0.53254 0.54147 0.55930 0.56910 0.61228 Eigenvalues --- 0.63650 0.66703 1.26383 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 103 102 101 100 99 98 97 96 95 94 RFO step: Lambda=-6.25969252D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.56775052D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003245 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 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-0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-5.186832D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720594 2.572126 2 9 0 -3.568665 -1.110778 1.745523 3 9 0 -7.012481 -1.111380 -1.421970 4 8 0 -0.870879 0.268613 -1.268145 5 7 0 -2.116369 2.042200 0.709440 6 7 0 1.546301 -1.023606 0.239133 7 7 0 -1.807970 2.736006 -0.408267 8 7 0 -3.470211 3.763718 0.716433 9 7 0 8.641668 0.969556 -1.663911 10 6 0 -1.557700 -0.217220 -0.142857 11 6 0 -0.888940 -1.569581 0.262742 12 6 0 -1.426302 0.804079 1.011936 13 6 0 -3.036611 -0.461812 -0.473750 14 6 0 -0.805622 -2.526574 -0.929578 15 6 0 0.475064 -1.390096 0.874463 16 6 0 -3.968622 -0.892775 0.471576 17 6 0 -3.517900 -0.264004 -1.770259 18 6 0 2.648258 -0.974217 1.063732 19 6 0 -5.305126 -1.117967 0.185341 20 6 0 -4.850775 -0.476845 -2.109087 21 6 0 -3.108909 2.666781 1.363125 22 6 0 2.400799 -1.320544 2.369780 23 6 0 -5.723947 -0.900682 -1.119190 24 6 0 3.942807 -0.566296 0.498535 25 6 0 -2.650066 3.756347 -0.360005 26 6 0 5.123707 -0.597749 1.256074 27 6 0 4.007688 -0.131712 -0.833807 28 6 0 6.332108 -0.203698 0.705797 29 6 0 5.211366 0.264047 -1.395374 30 6 0 6.383508 0.231341 -0.627063 31 6 0 7.628224 0.638194 -1.199039 32 1 0 -1.532968 -2.012616 1.028651 33 1 0 -0.366506 1.026405 1.160720 34 1 0 -1.844475 0.412611 1.939187 35 1 0 -0.148432 -2.116449 -1.697664 36 1 0 -1.795882 -2.689948 -1.362422 37 1 0 -0.407202 -3.492173 -0.607313 38 1 0 -1.058943 1.225532 -1.330623 39 1 0 -2.811909 0.059084 -2.526917 40 1 0 -5.991246 -1.450682 0.954963 41 1 0 -5.211348 -0.319961 -3.119395 42 1 0 -3.524117 2.297226 2.290458 43 1 0 3.083842 -1.358032 3.206306 44 1 0 -2.663319 4.517480 -1.128084 45 1 0 5.106120 -0.939085 2.285848 46 1 0 3.095968 -0.108409 -1.420050 47 1 0 7.239298 -0.232924 1.299848 48 1 0 5.250618 0.600007 -2.426191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617835 4.273519 6.296612 0.000000 5 N 5.082428 3.622693 6.201604 2.933888 0.000000 6 N 2.562503 5.332887 8.718929 3.128015 4.799532 7 N 5.939313 4.747274 6.551099 2.775888 1.351201 8 N 7.163239 4.982914 6.394296 4.786526 2.190105 9 N 9.353916 12.846956 15.793708 9.546544 11.068817 10 C 3.866020 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392258 3.840714 12 C 3.678916 2.965561 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914629 4.098177 6.385165 2.816373 5.027737 15 C 1.750889 4.145903 7.836748 3.025499 4.303884 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664939 18 C 2.538598 6.255688 9.976343 4.400750 5.650307 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665475 21 C 5.965243 3.824599 6.104844 4.205184 1.342587 22 C 1.712817 6.005681 10.150417 5.144297 5.871081 23 C 7.495345 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633719 11.135700 5.195172 6.600178 25 C 7.080893 5.382005 6.622175 4.019268 2.089699 26 C 4.705556 8.721244 12.438762 6.561808 7.725726 27 C 4.975188 8.063042 11.079252 4.914197 6.679190 28 C 6.080283 9.996457 13.543609 7.483485 8.741901 29 C 6.293188 9.425727 12.301014 6.083577 7.828650 30 C 6.768106 10.318730 13.486560 7.282754 8.792801 31 C 8.193123 11.708957 14.746558 8.507416 10.028490 32 H 2.769297 2.339077 6.069830 3.304185 4.108989 33 H 3.283217 3.894018 7.443749 2.593844 2.073045 34 H 3.416214 2.308908 6.350449 3.354937 2.059554 35 H 4.380736 4.956300 6.942719 2.528821 5.192426 36 H 4.784359 3.910992 5.450535 3.101226 5.175766 37 H 3.818522 4.604534 7.068349 3.846454 5.940066 38 H 5.212969 4.606488 6.396415 0.977224 2.438638 39 H 6.468251 4.493885 4.498411 2.322931 3.858825 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460648 42 H 5.871166 3.451584 6.129388 4.880430 2.132232 43 H 2.447697 6.815487 11.109343 6.189224 6.696126 44 H 8.014994 6.383930 7.119385 4.613603 3.130920 45 H 4.437183 8.693293 12.674309 7.057898 7.971040 46 H 4.904182 7.446001 10.158086 3.987618 6.027297 47 H 6.780323 10.852710 14.535927 8.521801 9.646412 48 H 7.116508 9.905036 12.422597 6.238880 8.135392 6 7 8 9 10 6 N 0.000000 7 N 5.079856 0.000000 8 N 6.950660 2.254814 0.000000 9 N 7.611735 10.672016 12.655868 0.000000 10 C 3.229705 2.975671 4.499327 10.380228 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574077 2.427959 3.608926 10.418808 1.547212 13 C 4.671926 3.426351 4.411309 11.825713 1.535088 14 C 3.025944 5.382491 7.026889 10.100171 2.552973 15 C 1.298271 4.886958 6.492454 8.871568 2.557872 16 C 5.521369 4.313999 4.689487 12.924705 2.578071 17 C 5.500980 3.711999 4.733757 12.222441 2.548138 18 C 1.377212 5.982517 7.746245 6.865803 4.440607 19 C 6.852288 5.237898 5.242120 14.222888 3.868109 20 C 6.836348 4.740660 5.279384 13.577049 3.844191 21 C 6.045932 2.198878 1.323639 12.252330 3.604399 22 C 2.314735 6.472007 7.940531 7.775838 4.816678 23 C 7.397070 5.391269 5.495950 14.497082 4.333354 24 C 2.453501 6.693200 8.587743 5.395767 5.548767 25 C 6.388772 1.323839 1.353296 11.703402 4.126699 26 C 3.743442 7.869695 9.652410 4.833095 6.836886 27 C 2.829330 6.498213 8.573015 4.834835 5.608767 28 C 4.877907 8.726046 10.574779 3.510855 7.935330 29 C 4.214542 7.507066 9.595686 3.512382 6.900773 30 C 5.071859 8.568636 10.553598 2.592162 7.968591 31 C 6.466816 9.698861 11.688164 1.163175 9.285927 32 H 3.329170 4.968880 6.100527 10.939216 2.143943 33 H 2.951389 2.731716 4.162122 9.440814 2.159829 34 H 4.055893 3.303034 3.920211 11.101878 2.194045 35 H 2.795998 5.287998 7.172060 9.316137 2.830288 36 H 4.063479 5.509223 6.983897 11.064598 2.767391 37 H 3.259826 6.386860 7.986381 10.144233 3.502097 38 H 3.782863 1.921800 4.055495 9.709709 1.934187 39 H 5.274206 3.558438 4.967594 11.522073 2.707974 40 H 7.583496 6.073429 5.796764 15.061149 4.731064 41 H 7.578960 5.317154 5.866990 13.988829 4.713754 42 H 6.398828 3.228127 2.151990 12.861029 4.013759 43 H 3.358569 7.331855 8.682591 7.747652 5.836287 44 H 7.091813 2.103190 2.149762 11.860759 4.960892 45 H 4.107128 8.280652 9.906204 5.634146 7.129250 46 H 2.447845 5.758733 7.916605 5.654756 4.826975 47 H 5.844699 9.673948 11.445833 3.492344 8.914528 48 H 4.843762 7.645794 9.794795 3.495262 7.227355 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073815 0.000000 15 C 1.505631 2.906629 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825847 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446016 5.911358 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844869 5.827482 20 C 4.745079 4.807137 2.442487 4.685711 6.172532 21 C 4.907735 2.534592 3.628695 6.126382 5.435246 22 C 3.914589 4.583063 6.195846 4.756197 2.439111 23 C 5.072914 5.090939 2.798387 5.183570 6.530078 24 C 4.940441 5.564966 7.047591 5.331959 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171149 6.702786 8.342755 6.607146 4.731101 27 C 5.219852 5.814699 7.061215 5.377034 4.120819 28 C 7.362436 7.829576 9.446208 7.682278 5.978374 29 C 6.582193 7.081342 8.330989 6.648960 5.506442 30 C 7.544771 8.000467 9.446830 7.705919 6.308196 31 C 8.919257 9.322036 10.745918 9.012110 7.718877 32 H 1.094381 2.818764 2.631187 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145580 2.574812 34 H 2.766333 1.089913 2.829853 4.236489 3.124684 35 H 2.165782 4.183822 3.546458 1.090898 2.744481 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641745 4.947090 40 H 5.150421 5.091749 3.427674 5.621364 6.467095 41 H 5.628820 5.714712 3.427687 5.392111 7.030745 42 H 5.099803 2.874880 3.935835 6.405303 5.620928 43 H 4.948971 5.461811 7.197636 5.796460 3.499176 44 H 6.491158 4.460857 5.035956 7.287602 6.982771 45 H 6.358556 6.879972 8.610879 6.914317 4.862314 46 H 4.565775 5.215181 6.215216 4.616329 3.711691 47 H 8.302439 8.732175 10.430357 8.657477 6.875671 48 H 7.044973 7.512897 8.580073 6.978066 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643823 6.823299 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309857 6.818466 4.531541 4.997273 22 C 6.660007 7.299808 1.373659 8.012122 8.564893 23 C 2.368916 2.386606 8.652420 1.387237 1.386348 24 C 7.918209 7.803907 1.470274 9.269666 9.172501 25 C 4.903514 4.348008 7.244135 5.577247 5.081567 26 C 9.130877 9.162284 2.511288 10.496554 10.527545 27 C 8.118175 7.584782 2.481637 9.420185 8.956440 28 C 10.326409 10.156631 3.780551 11.684690 11.534949 29 C 9.439063 8.753254 3.761651 10.724049 10.114592 30 C 10.470780 9.979486 4.273669 11.794270 11.353723 31 C 11.816161 11.197157 5.702636 13.125249 12.561724 32 H 2.738026 3.851168 4.308382 3.967461 4.817866 33 H 4.139253 4.493003 3.619489 5.471715 5.749788 34 H 2.893080 4.125305 4.782716 4.170701 5.120301 35 H 4.560354 3.845794 4.092857 5.579800 4.996959 36 H 3.363656 3.002812 5.346059 4.145056 3.845478 37 H 4.539227 4.631410 4.297480 5.500438 5.576098 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653316 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698922 4.800975 7.092631 4.389426 5.367633 43 H 7.578420 8.339429 2.219835 8.919565 9.591039 44 H 5.790819 4.899519 7.948311 6.361014 5.539911 45 H 9.254441 9.554133 2.745157 10.622532 10.893525 46 H 7.355400 6.624961 2.668191 8.612484 7.985063 47 H 11.257838 11.186770 4.656491 12.624896 12.563845 48 H 9.778539 8.835364 4.629256 11.008872 10.163577 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072189 8.852157 0.000000 24 C 7.805575 2.539338 9.806884 0.000000 25 C 2.089705 7.664058 5.631431 7.930215 0.000000 26 C 8.856894 3.029356 11.108791 1.403345 9.055462 27 C 7.956383 3.776028 9.766139 1.402929 7.724453 28 C 9.889618 4.412638 12.213305 2.425529 9.874074 29 C 9.088972 4.958487 11.000633 2.426025 8.664309 30 C 9.999910 5.220286 12.170214 2.803607 9.700641 31 C 11.223452 6.625639 13.440795 4.232593 10.773583 32 H 4.948961 4.213326 4.838794 5.688320 6.037980 33 H 3.201964 3.824653 6.133011 4.641699 3.870379 34 H 2.648003 4.605605 5.111624 6.043705 4.137127 35 H 6.404072 4.865814 5.735772 4.895356 6.522057 36 H 6.152007 5.780721 4.323231 6.395750 6.579452 37 H 7.008178 4.632918 5.936802 5.357821 7.591616 38 H 3.679109 5.669683 5.131057 5.619072 3.143055 39 H 4.692624 7.283773 3.373841 7.427695 4.288526 40 H 5.042614 8.511467 2.162420 9.983781 6.325011 41 H 5.782202 9.438061 2.144950 9.846251 5.548936 42 H 1.081164 6.942563 5.166388 8.195469 3.149278 43 H 7.612266 1.080614 9.823249 2.949015 8.470722 44 H 3.135245 8.483093 6.222861 8.493031 1.081409 45 H 9.018891 2.733371 11.352802 2.164892 9.444895 46 H 7.344947 4.039226 8.860536 2.146571 7.005493 47 H 10.746985 5.073336 13.203914 3.408825 10.792076 48 H 9.408090 5.900111 11.153537 3.409494 8.755136 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140474 8.076871 7.519649 8.393290 33 H 5.726203 4.944992 6.825800 6.182836 7.027872 34 H 7.074110 6.498738 8.292021 7.805527 8.620800 35 H 6.231089 4.686018 7.171655 5.872441 7.023143 36 H 7.688598 6.364388 8.747754 7.604518 8.716484 37 H 6.514665 5.552950 7.612925 6.804302 7.744590 38 H 6.945539 5.268746 7.798547 6.343927 7.541451 39 H 8.815694 7.029220 9.702193 8.105266 9.391209 40 H 11.151696 10.242952 12.388790 11.574233 12.588349 41 H 11.226542 9.499999 12.161290 10.580467 11.872503 42 H 9.178000 8.508165 10.291305 9.696795 10.532846 43 H 2.922753 4.322021 4.258670 5.322871 5.301756 44 H 9.617044 8.136579 10.323292 8.953982 10.023327 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344751 3.257871 0.000000 34 H 9.981552 2.609184 1.779648 0.000000 35 H 8.265172 3.059496 4.253874 4.743352 0.000000 36 H 9.995849 2.499027 4.713878 4.530878 1.776339 37 H 9.054178 2.476453 4.852334 4.878295 1.774386 38 H 8.707993 4.034412 2.593436 3.459705 3.483186 39 H 10.540162 4.309257 4.529280 4.583338 3.537614 40 H 13.946078 4.494156 6.149471 4.651480 6.451213 41 H 13.017697 5.796710 6.603376 6.120600 5.557140 42 H 11.802698 4.912390 3.586336 2.548796 6.839656 43 H 6.636519 5.146415 4.666354 5.387864 5.922137 44 H 10.998625 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841820 5.922728 7.089290 6.698125 46 H 4.598653 5.572180 4.465076 5.996992 3.825627 47 H 2.674798 8.955082 7.710611 9.129097 8.192148 48 H 2.675887 8.048526 6.678310 8.332585 6.087661 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984354 4.817124 0.000000 39 H 3.153655 4.698822 2.421696 0.000000 40 H 4.950468 6.147352 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418897 7.185359 4.509750 5.359442 4.681568 43 H 6.816082 5.593356 6.664922 8.344935 9.350633 44 H 7.263222 8.337614 3.667692 4.675052 7.143748 45 H 8.000815 6.729440 7.468095 9.319562 11.188589 46 H 5.531534 4.937874 4.364708 6.013004 9.487878 47 H 9.734430 8.528126 8.826510 10.759004 13.290943 48 H 7.849113 7.215620 6.434447 8.081280 11.917089 41 42 43 44 45 41 H 0.000000 42 H 6.242029 0.000000 43 H 10.483427 7.606892 0.000000 44 H 5.818815 4.166165 9.291848 0.000000 45 H 11.664052 9.217089 2.261055 10.089263 0.000000 46 H 8.481982 7.961186 4.792168 7.392799 4.297024 47 H 13.211959 11.101084 4.708319 11.248245 2.453835 48 H 10.525189 10.105608 6.344592 8.925361 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802635795 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2243. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 3428 3230. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2243. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3543 234. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000470 -0.000002393 -0.000001576 2 9 0.000000308 -0.000001770 -0.000000319 3 9 -0.000000229 0.000001075 0.000000206 4 8 -0.000000190 0.000001104 0.000000489 5 7 0.000000058 -0.000000751 0.000002329 6 7 -0.000000029 -0.000000196 -0.000001068 7 7 -0.000000205 0.000000289 0.000003012 8 7 -0.000000016 -0.000000807 0.000004157 9 7 -0.000000363 0.000001764 -0.000000445 10 6 -0.000000044 0.000000088 0.000000156 11 6 0.000000111 -0.000000321 -0.000001210 12 6 0.000000178 -0.000001008 0.000001078 13 6 -0.000000102 0.000000296 0.000000152 14 6 -0.000000099 0.000000821 -0.000002138 15 6 0.000000269 -0.000000759 -0.000001372 16 6 0.000000161 -0.000000518 -0.000000138 17 6 -0.000000279 0.000001508 0.000000446 18 6 0.000000250 -0.000000949 -0.000001259 19 6 0.000000032 -0.000000369 -0.000000081 20 6 -0.000000305 0.000001806 0.000000435 21 6 0.000000187 -0.000001392 0.000003018 22 6 0.000000394 -0.000002137 -0.000001560 23 6 -0.000000143 0.000000840 0.000000272 24 6 0.000000093 -0.000000360 -0.000001089 25 6 -0.000000145 0.000000263 0.000003970 26 6 0.000000272 -0.000000993 -0.000001341 27 6 -0.000000105 0.000000889 -0.000000785 28 6 0.000000069 -0.000000476 -0.000001180 29 6 -0.000000230 0.000001406 -0.000000512 30 6 -0.000000110 0.000000763 -0.000000785 31 6 -0.000000201 0.000001329 -0.000000618 32 1 0.000000271 -0.000001018 -0.000001515 33 1 0.000000167 -0.000001116 0.000001098 34 1 0.000000308 -0.000001858 0.000000766 35 1 -0.000000218 0.000001545 -0.000001860 36 1 -0.000000136 0.000001189 -0.000002103 37 1 0.000000004 0.000000530 -0.000003096 38 1 -0.000000274 0.000001199 0.000001372 39 1 -0.000000428 0.000002244 0.000000610 40 1 0.000000219 -0.000001093 -0.000000236 41 1 -0.000000520 0.000002714 0.000000647 42 1 0.000000313 -0.000002236 0.000002796 43 1 0.000000589 -0.000002897 -0.000001689 44 1 -0.000000341 0.000000968 0.000004719 45 1 0.000000422 -0.000001975 -0.000001620 46 1 -0.000000227 0.000001381 -0.000000548 47 1 0.000000225 -0.000001000 -0.000001328 48 1 -0.000000431 0.000002377 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004719 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000111 RMS 0.000000025 Search for a local minimum. Step number 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= -8.19D-12 DEPred=-5.19D-12 R= 1.58D+00 Trust test= 1.58D+00 RLast= 9.25D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00072 0.00203 0.00284 0.00346 0.00526 Eigenvalues --- 0.00581 0.00973 0.01302 0.01481 0.01498 Eigenvalues --- 0.01800 0.01936 0.01966 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02160 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02225 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02288 0.02470 Eigenvalues --- 0.02506 0.02684 0.02811 0.02910 0.03888 Eigenvalues --- 0.04851 0.04960 0.05451 0.05602 0.05684 Eigenvalues --- 0.05756 0.05836 0.06292 0.06618 0.06957 Eigenvalues --- 0.07410 0.08197 0.08483 0.09338 0.12404 Eigenvalues --- 0.14678 0.14729 0.15722 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16013 Eigenvalues --- 0.16052 0.16085 0.16147 0.16836 0.17404 Eigenvalues --- 0.17814 0.18866 0.19983 0.21961 0.22216 Eigenvalues --- 0.22739 0.22859 0.23379 0.23925 0.24108 Eigenvalues --- 0.24307 0.24690 0.24835 0.24901 0.25024 Eigenvalues --- 0.25082 0.25798 0.25830 0.26260 0.26825 Eigenvalues --- 0.27828 0.28409 0.29437 0.29630 0.30876 Eigenvalues --- 0.32504 0.32817 0.34118 0.34437 0.34488 Eigenvalues --- 0.34512 0.34536 0.34834 0.34990 0.35335 Eigenvalues --- 0.35396 0.35425 0.35478 0.35521 0.35543 Eigenvalues --- 0.35571 0.35640 0.35775 0.36032 0.36097 Eigenvalues --- 0.36493 0.41311 0.42014 0.42397 0.42451 Eigenvalues --- 0.42933 0.44266 0.45121 0.45609 0.46365 Eigenvalues --- 0.46694 0.46834 0.47350 0.47502 0.47650 Eigenvalues --- 0.47776 0.48896 0.49505 0.50095 0.52336 Eigenvalues --- 0.53273 0.54218 0.55983 0.56956 0.61192 Eigenvalues --- 0.63703 0.66609 1.26485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 104 103 102 101 100 99 98 97 96 95 RFO step: Lambda=-1.43541045D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.33574 0.66426 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001987 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 0.00000 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1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 -0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 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0.00544 D25 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 0.00000 -0.00812 D29 3.13844 0.00000 0.00000 -0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 -0.00000 0.00000 -0.00000 -0.91568 D31 1.25266 0.00000 -0.00000 0.00000 -0.00000 1.25266 D32 -2.98202 -0.00000 -0.00000 0.00000 -0.00000 -2.98202 D33 -2.98591 -0.00000 -0.00000 0.00000 -0.00000 -2.98591 D34 -0.81756 -0.00000 -0.00000 0.00000 -0.00000 -0.81756 D35 1.23094 -0.00000 -0.00000 0.00000 -0.00000 1.23094 D36 1.18053 -0.00000 -0.00000 0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 -0.00000 0.00000 -0.00000 -2.93432 D38 -0.88582 -0.00000 -0.00000 0.00000 -0.00000 -0.88582 D39 1.16051 0.00000 0.00000 -0.00000 0.00000 1.16051 D40 -0.92406 -0.00000 0.00000 -0.00000 0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 -0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 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D79 0.00216 -0.00000 -0.00000 0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13212 0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13891 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00166 0.00000 -0.00000 -0.00000 -0.00000 0.00166 D89 -3.05093 -0.00000 -0.00003 -0.00000 -0.00003 -3.05096 D90 0.09126 -0.00000 -0.00003 -0.00000 -0.00003 0.09123 D91 0.09491 -0.00000 -0.00003 -0.00000 -0.00003 0.09488 D92 -3.04608 -0.00000 -0.00003 -0.00000 -0.00003 -3.04611 D93 -3.14155 -0.00000 -0.00000 0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 D96 -3.13993 0.00000 0.00000 0.00000 0.00000 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-0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000133 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.029604D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720591 2.572123 2 9 0 -3.568666 -1.110787 1.745518 3 9 0 -7.012479 -1.111379 -1.421978 4 8 0 -0.870879 0.268622 -1.268140 5 7 0 -2.116375 2.042199 0.709451 6 7 0 1.546302 -1.023604 0.239131 7 7 0 -1.807977 2.736010 -0.408254 8 7 0 -3.470220 3.763714 0.716450 9 7 0 8.641674 0.969537 -1.663918 10 6 0 -1.557700 -0.217216 -0.142856 11 6 0 -0.888939 -1.569578 0.262739 12 6 0 -1.426305 0.804078 1.011942 13 6 0 -3.036611 -0.461810 -0.473751 14 6 0 -0.805620 -2.526567 -0.929585 15 6 0 0.475065 -1.390093 0.874461 16 6 0 -3.968622 -0.892778 0.471572 17 6 0 -3.517899 -0.263996 -1.770259 18 6 0 2.648260 -0.974214 1.063730 19 6 0 -5.305126 -1.117972 0.185335 20 6 0 -4.850773 -0.476838 -2.109089 21 6 0 -3.108917 2.666775 1.363137 22 6 0 2.400799 -1.320541 2.369778 23 6 0 -5.723945 -0.900681 -1.119196 24 6 0 3.942809 -0.566295 0.498534 25 6 0 -2.650074 3.756349 -0.359988 26 6 0 5.123703 -0.597716 1.256084 27 6 0 4.007697 -0.131748 -0.833821 28 6 0 6.332105 -0.203670 0.705805 29 6 0 5.211376 0.264005 -1.395388 30 6 0 6.383512 0.231331 -0.627068 31 6 0 7.628229 0.638179 -1.199044 32 1 0 -1.532966 -2.012617 1.028647 33 1 0 -0.366510 1.026405 1.160728 34 1 0 -1.844479 0.412606 1.939190 35 1 0 -0.148431 -2.116438 -1.697670 36 1 0 -1.795880 -2.689941 -1.362429 37 1 0 -0.407198 -3.492167 -0.607324 38 1 0 -1.058945 1.225541 -1.330616 39 1 0 -2.811908 0.059096 -2.526915 40 1 0 -5.991245 -1.450690 0.954955 41 1 0 -5.211345 -0.319950 -3.119397 42 1 0 -3.524125 2.297216 2.290469 43 1 0 3.083841 -1.358032 3.206304 44 1 0 -2.663328 4.517486 -1.128063 45 1 0 5.106111 -0.939020 2.285868 46 1 0 3.095982 -0.108470 -1.420072 47 1 0 7.239290 -0.232870 1.299864 48 1 0 5.250633 0.599936 -2.426214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617832 4.273519 6.296612 0.000000 5 N 5.082424 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332889 8.718929 3.128016 4.799537 7 N 5.939309 4.747274 6.551098 2.775889 1.351201 8 N 7.163234 4.982914 6.394295 4.786527 2.190105 9 N 9.353917 12.846961 15.793709 9.546548 11.068834 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678912 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098175 6.385163 2.816373 5.027737 15 C 1.750890 4.145904 7.836749 3.025498 4.303884 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255690 9.976344 4.400750 5.650310 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965239 3.824599 6.104844 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144295 5.871079 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633722 11.135700 5.195173 6.600185 25 C 7.080888 5.382005 6.622173 4.019268 2.089699 26 C 4.705557 8.721242 12.438761 6.561803 7.725715 27 C 4.975189 8.063051 11.079255 4.914208 6.679221 28 C 6.080283 9.996456 13.543608 7.483482 8.741896 29 C 6.293189 9.425735 12.301017 6.083588 7.828681 30 C 6.768107 10.318735 13.486561 7.282757 8.792815 31 C 8.193123 11.708962 14.746559 8.507420 10.028506 32 H 2.769297 2.339077 6.069832 3.304185 4.108989 33 H 3.283211 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380738 4.956298 6.942716 2.528821 5.192426 36 H 4.784361 3.910989 5.450533 3.101227 5.175766 37 H 3.818526 4.604532 7.068348 3.846454 5.940066 38 H 5.212966 4.606488 6.396414 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871161 3.451585 6.129388 4.880431 2.132232 43 H 2.447697 6.815488 11.109343 6.189222 6.696125 44 H 8.014989 6.383930 7.119384 4.613604 3.130920 45 H 4.437184 8.693287 12.674307 7.057888 7.971014 46 H 4.904183 7.446014 10.158091 3.987639 6.027346 47 H 6.780323 10.852708 14.535925 8.521795 9.646398 48 H 7.116508 9.905048 12.422601 6.238896 8.135436 6 7 8 9 10 6 N 0.000000 7 N 5.079861 0.000000 8 N 6.950665 2.254814 0.000000 9 N 7.611735 10.672034 12.655890 0.000000 10 C 3.229707 2.975671 4.499327 10.380233 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574081 2.427959 3.608926 10.418820 1.547212 13 C 4.671927 3.426351 4.411309 11.825717 1.535088 14 C 3.025943 5.382492 7.026888 10.100165 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313998 4.689487 12.924709 2.578071 17 C 5.500980 3.711998 4.733756 12.222443 2.548138 18 C 1.377212 5.982519 7.746248 6.865803 4.440607 19 C 6.852289 5.237898 5.242119 14.222891 3.868109 20 C 6.836349 4.740658 5.279383 13.577050 3.844191 21 C 6.045937 2.198878 1.323639 12.252349 3.604399 22 C 2.314734 6.472006 7.940530 7.775839 4.816677 23 C 7.397071 5.391267 5.495948 14.497084 4.333354 24 C 2.453501 6.693207 8.587751 5.395767 5.548769 25 C 6.388777 1.323839 1.353296 11.703424 4.126699 26 C 3.743443 7.869683 9.652397 4.833095 6.836882 27 C 2.829328 6.498246 8.573051 4.834835 5.608778 28 C 4.877908 8.726040 10.574773 3.510855 7.935328 29 C 4.214541 7.507100 9.595724 3.512382 6.900783 30 C 5.071859 8.568651 10.553615 2.592162 7.968595 31 C 6.466816 9.698877 11.688184 1.163175 9.285932 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951395 2.731717 4.162122 9.440828 2.159829 34 H 4.055897 3.303034 3.920211 11.101890 2.194045 35 H 2.795997 5.287999 7.172060 9.316132 2.830288 36 H 4.063478 5.509223 6.983897 11.064592 2.767391 37 H 3.259823 6.386861 7.986381 10.144223 3.502097 38 H 3.782866 1.921800 4.055496 9.709718 1.934187 39 H 5.274206 3.558436 4.967593 11.522075 2.707974 40 H 7.583497 6.073428 5.796763 15.061152 4.731064 41 H 7.578960 5.317152 5.866988 13.988829 4.713754 42 H 6.398833 3.228127 2.151990 12.861048 4.013759 43 H 3.358569 7.331854 8.682590 7.747654 5.836286 44 H 7.091818 2.103190 2.149762 11.860782 4.960892 45 H 4.107131 8.280624 9.906172 5.634146 7.129241 46 H 2.447842 5.758788 7.916662 5.654756 4.826993 47 H 5.844701 9.673931 11.445814 3.492344 8.914523 48 H 4.843761 7.645845 9.794851 3.495262 7.227369 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446019 5.911358 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844868 5.827482 20 C 4.745080 4.807137 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183569 6.530078 24 C 4.940441 5.564971 7.047593 5.331957 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702778 8.342752 6.607153 4.731102 27 C 5.219851 5.814722 7.061223 5.377020 4.120819 28 C 7.362437 7.829573 9.446207 7.682282 5.978374 29 C 6.582192 7.081365 8.330997 6.648947 5.506441 30 C 7.544770 8.000477 9.446833 7.705915 6.308196 31 C 8.919257 9.322048 10.745922 9.012105 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829853 4.236489 3.124685 35 H 2.165782 4.183823 3.546457 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621362 6.467095 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099803 2.874880 3.935835 6.405302 5.620929 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358559 6.879952 8.610874 6.914333 4.862317 46 H 4.565772 5.215219 6.215228 4.616304 3.711689 47 H 8.302440 8.732165 10.430353 8.657486 6.875672 48 H 7.044970 7.512929 8.580083 6.978046 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309856 6.818469 4.531541 4.997272 22 C 6.660007 7.299807 1.373659 8.012122 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918211 7.803907 1.470274 9.269668 9.172502 25 C 4.903513 4.348007 7.244138 5.577246 5.081565 26 C 9.130875 9.162281 2.511288 10.496553 10.527543 27 C 8.118182 7.584788 2.481637 9.420190 8.956444 28 C 10.326409 10.156629 3.780551 11.684690 11.534947 29 C 9.439070 8.753259 3.761651 10.724055 10.114596 30 C 10.470783 9.979487 4.273669 11.794272 11.353724 31 C 11.816164 11.197159 5.702636 13.125252 12.561725 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619492 5.471715 5.749788 34 H 2.893080 4.125305 4.782719 4.170701 5.120301 35 H 4.560353 3.845793 4.092857 5.579798 4.996957 36 H 3.363653 3.002812 5.346059 4.145053 3.845478 37 H 4.539226 4.631410 4.297479 5.500437 5.576097 38 H 4.025093 2.908344 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698922 4.800974 7.092635 4.389425 5.367633 43 H 7.578421 8.339428 2.219835 8.919565 9.591038 44 H 5.790819 4.899518 7.948314 6.361013 5.539910 45 H 9.254436 9.554128 2.745158 10.622529 10.893521 46 H 7.355411 6.624970 2.668190 8.612492 7.985070 47 H 11.257834 11.186766 4.656491 12.624894 12.563841 48 H 9.778549 8.835373 4.629256 11.008880 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072188 8.852157 0.000000 24 C 7.805583 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930222 0.000000 26 C 8.856883 3.029356 11.108789 1.403345 9.055449 27 C 7.956415 3.776029 9.766143 1.402929 7.724489 28 C 9.889612 4.412638 12.213304 2.425529 9.874067 29 C 9.089006 4.958488 11.000637 2.426025 8.664347 30 C 9.999925 5.220286 12.170216 2.803607 9.700657 31 C 11.223470 6.625640 13.440797 4.232594 10.773603 32 H 4.948961 4.213325 4.838795 5.688319 6.037980 33 H 3.201964 3.824652 6.133011 4.641706 3.870379 34 H 2.648002 4.605604 5.111624 6.043711 4.137127 35 H 6.404072 4.865815 5.735770 4.895354 6.522058 36 H 6.152006 5.780722 4.323229 6.395749 6.579452 37 H 7.008178 4.632920 5.936801 5.357817 7.591617 38 H 3.679109 5.669681 5.131057 5.619076 3.143056 39 H 4.692623 7.283771 3.373841 7.427696 4.288524 40 H 5.042614 8.511467 2.162420 9.983783 6.325011 41 H 5.782201 9.438060 2.144950 9.846251 5.548934 42 H 1.081164 6.942563 5.166388 8.195476 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470721 44 H 3.135245 8.483091 6.222860 8.493038 1.081409 45 H 9.018862 2.733370 11.352799 2.164892 9.444863 46 H 7.344998 4.039227 8.860543 2.146571 7.005552 47 H 10.746968 5.073336 13.203912 3.408825 10.792057 48 H 9.408139 5.900113 11.153543 3.409494 8.755193 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076872 7.519647 8.393289 33 H 5.726194 4.945021 6.825795 6.182863 7.027884 34 H 7.074103 6.498760 8.292018 7.805548 8.620810 35 H 6.231097 4.686003 7.171660 5.872428 7.023139 36 H 7.688604 6.364376 8.747758 7.604506 8.716480 37 H 6.514675 5.552928 7.612931 6.804281 7.744583 38 H 6.945531 5.268767 7.798543 6.343947 7.541458 39 H 8.815690 7.029225 9.702190 8.105271 9.391210 40 H 11.151695 10.242957 12.388789 11.574239 12.588352 41 H 11.226540 9.500001 12.161288 10.580469 11.872503 42 H 9.177990 8.508195 10.291300 9.696827 10.532861 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617031 8.136617 10.323284 8.954022 10.023344 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344765 3.257871 0.000000 34 H 9.981563 2.609183 1.779648 0.000000 35 H 8.265166 3.059497 4.253876 4.743353 0.000000 36 H 9.995844 2.499027 4.713879 4.530877 1.776339 37 H 9.054169 2.476453 4.852335 4.878295 1.774386 38 H 8.708002 4.034412 2.593437 3.459705 3.483186 39 H 10.540163 4.309259 4.529279 4.583338 3.537613 40 H 13.946081 4.494157 6.149471 4.651480 6.451211 41 H 13.017697 5.796712 6.603376 6.120599 5.557138 42 H 11.802716 4.912389 3.586336 2.548796 6.839656 43 H 6.636521 5.146414 4.666353 5.387864 5.922138 44 H 10.998646 6.969316 4.764618 5.189277 7.117450 45 H 4.581839 6.841824 5.922704 7.089272 6.698141 46 H 4.598653 5.572176 4.465122 5.997025 3.825599 47 H 2.674798 8.955084 7.710598 9.129087 8.192158 48 H 2.675887 8.048522 6.678348 8.332615 6.087639 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153656 4.698822 2.421695 0.000000 40 H 4.950465 6.147351 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418896 7.185359 4.509751 5.359442 4.681568 43 H 6.816083 5.593357 6.664921 8.344934 9.350634 44 H 7.263222 8.337615 3.667693 4.675051 7.143747 45 H 8.000830 6.729465 7.468078 9.319557 11.188586 46 H 5.531512 4.937836 4.364745 6.013014 9.487887 47 H 9.734439 8.528139 8.826499 10.758999 13.290941 48 H 7.849094 7.215589 6.434477 8.081288 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242029 0.000000 43 H 10.483427 7.606892 0.000000 44 H 5.818814 4.166165 9.291846 0.000000 45 H 11.664049 9.217061 2.261051 10.089230 0.000000 46 H 8.481988 7.961233 4.792171 7.392860 4.297025 47 H 13.211956 11.101069 4.708318 11.248224 2.453834 48 H 10.525193 10.105653 6.344595 8.925423 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800157673 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3389 1644. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1874. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 817 240. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000480 -0.000002368 -0.000001634 2 9 0.000000328 -0.000001752 -0.000000343 3 9 -0.000000165 0.000001088 0.000000235 4 8 -0.000000216 0.000001120 0.000000476 5 7 0.000000197 -0.000000795 0.000002218 6 7 0.000000056 -0.000000187 -0.000001113 7 7 -0.000000217 0.000000360 0.000002943 8 7 0.000000018 -0.000000724 0.000004055 9 7 -0.000000247 0.000001810 -0.000000496 10 6 0.000000040 0.000000089 0.000000131 11 6 0.000000137 -0.000000307 -0.000001209 12 6 0.000000150 -0.000001010 0.000001073 13 6 -0.000000008 0.000000334 0.000000193 14 6 -0.000000082 0.000000820 -0.000002115 15 6 0.000000160 -0.000000815 -0.000001296 16 6 0.000000072 -0.000000594 0.000000002 17 6 -0.000000368 0.000001519 0.000000315 18 6 0.000000275 -0.000000929 -0.000001227 19 6 0.000000022 -0.000000351 -0.000000116 20 6 -0.000000349 0.000001779 0.000000483 21 6 0.000000074 -0.000001328 0.000003102 22 6 0.000000425 -0.000002136 -0.000001587 23 6 -0.000000153 0.000000850 0.000000194 24 6 0.000000067 -0.000000361 -0.000001125 25 6 -0.000000160 0.000000168 0.000004064 26 6 0.000000246 -0.000001025 -0.000001346 27 6 -0.000000095 0.000000891 -0.000000712 28 6 0.000000145 -0.000000450 -0.000001279 29 6 -0.000000168 0.000001437 -0.000000487 30 6 -0.000000036 0.000000781 -0.000000807 31 6 -0.000000468 0.000001240 -0.000000492 32 1 0.000000226 -0.000001019 -0.000001523 33 1 0.000000162 -0.000001110 0.000001092 34 1 0.000000298 -0.000001880 0.000000795 35 1 -0.000000215 0.000001552 -0.000001864 36 1 -0.000000156 0.000001186 -0.000002114 37 1 0.000000005 0.000000533 -0.000003088 38 1 -0.000000271 0.000001181 0.000001403 39 1 -0.000000411 0.000002239 0.000000613 40 1 0.000000217 -0.000001086 -0.000000247 41 1 -0.000000499 0.000002710 0.000000676 42 1 0.000000295 -0.000002276 0.000002859 43 1 0.000000578 -0.000002897 -0.000001694 44 1 -0.000000330 0.000000935 0.000004731 45 1 0.000000416 -0.000001997 -0.000001634 46 1 -0.000000236 0.000001402 -0.000000538 47 1 0.000000202 -0.000001019 -0.000001349 48 1 -0.000000439 0.000002391 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004731 RMS 0.000001283 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 0.000000028 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 20 105 DE= -1.82D-12 DEPred=-1.03D-11 R= 1.77D-01 Trust test= 1.77D-01 RLast= 6.26D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 ITU= -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 Eigenvalues --- 0.00079 0.00257 0.00279 0.00350 0.00512 Eigenvalues --- 0.00568 0.00965 0.01290 0.01486 0.01495 Eigenvalues --- 0.01801 0.01934 0.01964 0.02055 0.02064 Eigenvalues --- 0.02125 0.02135 0.02158 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02223 0.02233 Eigenvalues --- 0.02242 0.02261 0.02268 0.02288 0.02467 Eigenvalues --- 0.02507 0.02686 0.02799 0.02906 0.03876 Eigenvalues --- 0.04809 0.04956 0.05452 0.05597 0.05683 Eigenvalues --- 0.05721 0.05833 0.06255 0.06617 0.06955 Eigenvalues --- 0.07403 0.08186 0.08476 0.09333 0.12271 Eigenvalues --- 0.14256 0.14701 0.15694 0.15970 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16010 0.16012 Eigenvalues --- 0.16039 0.16077 0.16143 0.16811 0.17388 Eigenvalues --- 0.17778 0.18847 0.19784 0.21963 0.22163 Eigenvalues --- 0.22686 0.22762 0.23367 0.23811 0.24085 Eigenvalues --- 0.24261 0.24687 0.24812 0.24895 0.25016 Eigenvalues --- 0.25081 0.25786 0.25833 0.26169 0.26782 Eigenvalues --- 0.27847 0.28375 0.29431 0.29628 0.31021 Eigenvalues --- 0.32616 0.32805 0.34091 0.34435 0.34481 Eigenvalues --- 0.34510 0.34531 0.34829 0.34936 0.35291 Eigenvalues --- 0.35395 0.35422 0.35475 0.35513 0.35535 Eigenvalues --- 0.35572 0.35634 0.35754 0.36037 0.36100 Eigenvalues --- 0.36523 0.41293 0.42024 0.42317 0.42401 Eigenvalues --- 0.42931 0.44015 0.45182 0.45592 0.46368 Eigenvalues --- 0.46679 0.46762 0.47277 0.47476 0.47617 Eigenvalues --- 0.47739 0.48861 0.49493 0.50042 0.52245 Eigenvalues --- 0.53248 0.54129 0.55913 0.56937 0.61398 Eigenvalues --- 0.63628 0.66763 1.26224 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 105 104 103 102 101 100 99 98 97 96 RFO step: Lambda=-9.15225238D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.55853 0.44147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000832 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 -0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 -0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 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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=-2.973743D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720581 2.572128 2 9 0 -3.568669 -1.110788 1.745518 3 9 0 -7.012476 -1.111385 -1.421984 4 8 0 -0.870878 0.268624 -1.268137 5 7 0 -2.116379 2.042201 0.709451 6 7 0 1.546303 -1.023602 0.239133 7 7 0 -1.807979 2.736012 -0.408252 8 7 0 -3.470228 3.763712 0.716445 9 7 0 8.641675 0.969528 -1.663923 10 6 0 -1.557700 -0.217215 -0.142853 11 6 0 -0.888938 -1.569575 0.262743 12 6 0 -1.426309 0.804081 1.011944 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805618 -2.526565 -0.929580 15 6 0 0.475066 -1.390088 0.874464 16 6 0 -3.968622 -0.892779 0.471571 17 6 0 -3.517896 -0.263997 -1.770260 18 6 0 2.648261 -0.974211 1.063732 19 6 0 -5.305125 -1.117975 0.185332 20 6 0 -4.850769 -0.476841 -2.109092 21 6 0 -3.108925 2.666774 1.363134 22 6 0 2.400801 -1.320533 2.369781 23 6 0 -5.723943 -0.900685 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756349 -0.359989 26 6 0 5.123707 -0.597730 1.256078 27 6 0 4.007696 -0.131736 -0.833817 28 6 0 6.332109 -0.203686 0.705798 29 6 0 5.211374 0.264015 -1.395386 30 6 0 6.383513 0.231327 -0.627070 31 6 0 7.628231 0.638173 -1.199048 32 1 0 -1.532964 -2.012614 1.028651 33 1 0 -0.366514 1.026409 1.160732 34 1 0 -1.844484 0.412608 1.939192 35 1 0 -0.148430 -2.116436 -1.697666 36 1 0 -1.795878 -2.689941 -1.362423 37 1 0 -0.407195 -3.492164 -0.607319 38 1 0 -1.058945 1.225543 -1.330613 39 1 0 -2.811905 0.059097 -2.526915 40 1 0 -5.991245 -1.450695 0.954950 41 1 0 -5.211340 -0.319954 -3.119401 42 1 0 -3.524135 2.297214 2.290464 43 1 0 3.083843 -1.358021 3.206307 44 1 0 -2.663332 4.517486 -1.128065 45 1 0 5.106117 -0.939045 2.285859 46 1 0 3.095978 -0.108448 -1.420064 47 1 0 7.239297 -0.232898 1.299854 48 1 0 5.250630 0.599955 -2.426209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082422 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718928 3.128015 4.799540 7 N 5.939306 4.747275 6.551099 2.775889 1.351201 8 N 7.163233 4.982914 6.394292 4.786526 2.190105 9 N 9.353916 12.846965 15.793707 9.546548 11.068842 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098174 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824598 6.104841 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144293 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195172 6.600190 25 C 7.080885 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721248 12.438761 6.561804 7.725728 27 C 4.975188 8.063052 11.079253 4.914204 6.679219 28 C 6.080283 9.996462 13.543608 7.483483 8.741909 29 C 6.293189 9.425737 12.301014 6.083585 7.828681 30 C 6.768106 10.318739 13.486559 7.282757 8.792822 31 C 8.193123 11.708966 14.746557 8.507419 10.028513 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283208 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942712 2.528821 5.192426 36 H 4.784362 3.910986 5.450530 3.101230 5.175766 37 H 3.818528 4.604532 7.068347 3.846454 5.940066 38 H 5.212963 4.606489 6.396414 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871162 3.451583 6.129383 4.880429 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696126 44 H 8.014986 6.383931 7.119384 4.613603 3.130920 45 H 4.437184 8.693295 12.674309 7.057891 7.971031 46 H 4.904183 7.446013 10.158087 3.987632 6.027337 47 H 6.780323 10.852715 14.535926 8.521797 9.646414 48 H 7.116508 9.905048 12.422597 6.238892 8.135432 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672040 12.655901 0.000000 10 C 3.229708 2.975671 4.499326 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427960 3.608926 10.418826 1.547212 13 C 4.671928 3.426352 4.411307 11.825717 1.535088 14 C 3.025941 5.382493 7.026887 10.100162 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.313999 4.689485 12.924710 2.578071 17 C 5.500979 3.711999 4.733753 12.222441 2.548138 18 C 1.377212 5.982521 7.746253 6.865802 4.440608 19 C 6.852289 5.237899 5.242117 14.222892 3.868109 20 C 6.836348 4.740659 5.279379 13.577048 3.844191 21 C 6.045941 2.198878 1.323639 12.252360 3.604398 22 C 2.314734 6.472005 7.940532 7.775839 4.816676 23 C 7.397070 5.391269 5.495946 14.497082 4.333354 24 C 2.453501 6.693211 8.587758 5.395767 5.548771 25 C 6.388779 1.323839 1.353296 11.703432 4.126699 26 C 3.743442 7.869694 9.652414 4.833095 6.836885 27 C 2.829329 6.498242 8.573050 4.834835 5.608776 28 C 4.877907 8.726051 10.574790 3.510855 7.935332 29 C 4.214541 7.507098 9.595725 3.512382 6.900782 30 C 5.071859 8.568656 10.553625 2.592162 7.968596 31 C 6.466815 9.698883 11.688195 1.163175 9.285934 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440836 2.159829 34 H 4.055902 3.303034 3.920211 11.101898 2.194045 35 H 2.795996 5.287999 7.172058 9.316129 2.830287 36 H 4.063477 5.509224 6.983895 11.064590 2.767392 37 H 3.259821 6.386861 7.986380 10.144218 3.502097 38 H 3.782866 1.921800 4.055495 9.709720 1.934187 39 H 5.274204 3.558437 4.967590 11.522072 2.707974 40 H 7.583498 6.073430 5.796762 15.061154 4.731064 41 H 7.578959 5.317153 5.866985 13.988825 4.713754 42 H 6.398838 3.228127 2.151990 12.861061 4.013758 43 H 3.358569 7.331852 8.682592 7.747653 5.836286 44 H 7.091820 2.103190 2.149761 11.860790 4.960892 45 H 4.107130 8.280640 9.906194 5.634146 7.129246 46 H 2.447843 5.758776 7.916651 5.654755 4.826989 47 H 5.844700 9.673946 11.445837 3.492344 8.914528 48 H 4.843761 7.645838 9.794846 3.495262 7.227367 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146236 26 C 6.171150 6.702789 8.342755 6.607148 4.731101 27 C 5.219851 5.814722 7.061221 5.377022 4.120819 28 C 7.362436 7.829583 9.446209 7.682277 5.978374 29 C 6.582192 7.081366 8.330995 6.648948 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919256 9.322054 10.745922 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358557 6.879966 8.610877 6.914325 4.862316 46 H 4.565773 5.215213 6.215224 4.616310 3.711690 47 H 8.302439 8.732178 10.430356 8.657479 6.875672 48 H 7.044971 7.512927 8.580081 6.978049 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309853 6.818475 4.531538 4.997269 22 C 6.660009 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172500 25 C 4.903513 4.348006 7.244141 5.577246 5.081564 26 C 9.130879 9.162281 2.511288 10.496556 10.527543 27 C 8.118182 7.584784 2.481637 9.420189 8.956441 28 C 10.326412 10.156629 3.780551 11.684692 11.534947 29 C 9.439070 8.753256 3.761651 10.724054 10.114593 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197157 5.702636 13.125252 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845790 4.092857 5.579795 4.996953 36 H 3.363650 3.002812 5.346058 4.145050 3.845476 37 H 4.539226 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389422 5.367628 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790819 4.899518 7.948316 6.361014 5.539909 45 H 9.254441 9.554130 2.745158 10.622533 10.893522 46 H 7.355409 6.624965 2.668191 8.612489 7.985065 47 H 11.257839 11.186767 4.656491 12.624897 12.563842 48 H 9.778548 8.835368 4.629256 11.008878 10.163578 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072185 8.852159 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930227 0.000000 26 C 8.856899 3.029356 11.108790 1.403345 9.055463 27 C 7.956415 3.776029 9.766141 1.402929 7.724486 28 C 9.889629 4.412638 12.213305 2.425529 9.874081 29 C 9.089008 4.958488 11.000635 2.426025 8.664346 30 C 9.999935 5.220286 12.170215 2.803607 9.700665 31 C 11.223480 6.625639 13.440796 4.232593 10.773611 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641712 3.870379 34 H 2.648002 4.605608 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735766 4.895353 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632919 5.936800 5.357813 7.591616 38 H 3.679108 5.669678 5.131057 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427693 4.288523 40 H 5.042612 8.511470 2.162420 9.983784 6.325011 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942568 5.166383 8.195485 3.149278 43 H 7.612268 1.080614 9.823250 2.949016 8.470720 44 H 3.135245 8.483091 6.222860 8.493042 1.081409 45 H 9.018884 2.733371 11.352801 2.164892 9.444883 46 H 7.344989 4.039227 8.860539 2.146571 7.005539 47 H 10.746989 5.073336 13.203913 3.408825 10.792076 48 H 9.408136 5.900112 11.153539 3.409494 8.755186 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726206 4.945022 6.825808 6.182865 7.027891 34 H 7.074115 6.498761 8.292030 7.805551 8.620818 35 H 6.231091 4.686006 7.171655 5.872429 7.023136 36 H 7.688599 6.364378 8.747753 7.604507 8.716478 37 H 6.514666 5.552930 7.612922 6.804282 7.744578 38 H 6.945536 5.268762 7.798547 6.343944 7.541460 39 H 8.815690 7.029221 9.702189 8.105267 9.391208 40 H 11.151699 10.242957 12.388793 11.574239 12.588353 41 H 11.226539 9.499997 12.161287 10.580464 11.872500 42 H 9.178008 8.508197 10.291318 9.696830 10.532872 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617044 8.136612 10.323298 8.954020 10.023351 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344773 3.257870 0.000000 34 H 9.981570 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499026 4.713879 4.530876 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483186 39 H 10.540160 4.309260 4.529279 4.583338 3.537611 40 H 13.946082 4.494158 6.149471 4.651480 6.451207 41 H 13.017693 5.796713 6.603376 6.120599 5.557134 42 H 11.802728 4.912387 3.586337 2.548796 6.839654 43 H 6.636520 5.146415 4.666352 5.387867 5.922139 44 H 10.998653 6.969316 4.764618 5.189277 7.117450 45 H 4.581839 6.841822 5.922720 7.089288 6.698133 46 H 4.598652 5.572178 4.465116 5.997021 3.825606 47 H 2.674798 8.955082 7.710613 9.129101 8.192151 48 H 2.675887 8.048523 6.678347 8.332614 6.087643 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681565 43 H 6.816083 5.593358 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000822 6.729451 7.468085 9.319557 11.188591 46 H 5.531518 4.937845 4.364735 6.013008 9.487884 47 H 9.734432 8.528127 8.826506 10.758999 13.290945 48 H 7.849098 7.215593 6.434471 8.081283 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818813 4.166165 9.291844 0.000000 45 H 11.664049 9.217085 2.261053 10.089249 0.000000 46 H 8.481982 7.961227 4.792170 7.392846 4.297025 47 H 13.211955 11.101092 4.708318 11.248243 2.453834 48 H 10.525187 10.105652 6.344594 8.925414 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799649730 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000489 -0.000002387 -0.000001649 2 9 0.000000325 -0.000001732 -0.000000384 3 9 -0.000000242 0.000001079 0.000000222 4 8 -0.000000220 0.000001133 0.000000484 5 7 -0.000000020 -0.000000693 0.000002396 6 7 0.000000079 -0.000000205 -0.000001145 7 7 -0.000000103 0.000000246 0.000002907 8 7 0.000000005 -0.000000826 0.000004204 9 7 -0.000000317 0.000001785 -0.000000463 10 6 -0.000000061 0.000000038 0.000000136 11 6 0.000000051 -0.000000264 -0.000001222 12 6 0.000000136 -0.000000984 0.000001064 13 6 -0.000000122 0.000000321 0.000000144 14 6 -0.000000074 0.000000806 -0.000002125 15 6 0.000000217 -0.000000827 -0.000001276 16 6 0.000000148 -0.000000577 -0.000000118 17 6 -0.000000225 0.000001510 0.000000519 18 6 0.000000154 -0.000000909 -0.000001282 19 6 0.000000118 -0.000000351 -0.000000013 20 6 -0.000000327 0.000001794 0.000000430 21 6 0.000000190 -0.000001412 0.000003063 22 6 0.000000451 -0.000002154 -0.000001510 23 6 -0.000000169 0.000000841 0.000000205 24 6 0.000000114 -0.000000361 -0.000001094 25 6 -0.000000203 0.000000282 0.000003994 26 6 0.000000245 -0.000001033 -0.000001307 27 6 -0.000000155 0.000000877 -0.000000736 28 6 0.000000129 -0.000000484 -0.000001139 29 6 -0.000000248 0.000001432 -0.000000567 30 6 -0.000000118 0.000000753 -0.000000771 31 6 -0.000000168 0.000001341 -0.000000630 32 1 0.000000238 -0.000001011 -0.000001538 33 1 0.000000159 -0.000001101 0.000001097 34 1 0.000000323 -0.000001868 0.000000761 35 1 -0.000000221 0.000001550 -0.000001849 36 1 -0.000000136 0.000001192 -0.000002104 37 1 0.000000005 0.000000533 -0.000003083 38 1 -0.000000253 0.000001183 0.000001387 39 1 -0.000000435 0.000002232 0.000000609 40 1 0.000000193 -0.000001089 -0.000000263 41 1 -0.000000523 0.000002714 0.000000647 42 1 0.000000332 -0.000002231 0.000002761 43 1 0.000000585 -0.000002893 -0.000001687 44 1 -0.000000320 0.000000947 0.000004701 45 1 0.000000405 -0.000001968 -0.000001649 46 1 -0.000000235 0.000001380 -0.000000533 47 1 0.000000226 -0.000000990 -0.000001346 48 1 -0.000000423 0.000002381 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004701 RMS 0.000001281 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 0.000000018 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= 8.64D-12 DEPred=-2.97D-12 R=-2.91D+00 Trust test=-2.91D+00 RLast= 3.02D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 ITU= 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 Eigenvalues --- 0.00073 0.00217 0.00293 0.00344 0.00522 Eigenvalues --- 0.00579 0.00967 0.01288 0.01478 0.01496 Eigenvalues --- 0.01800 0.01930 0.01962 0.02057 0.02065 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02225 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02288 0.02471 Eigenvalues --- 0.02506 0.02688 0.02813 0.02904 0.03886 Eigenvalues --- 0.04822 0.04964 0.05452 0.05601 0.05683 Eigenvalues --- 0.05726 0.05831 0.06253 0.06616 0.06963 Eigenvalues --- 0.07401 0.08214 0.08481 0.09332 0.12373 Eigenvalues --- 0.14593 0.14707 0.15715 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16012 Eigenvalues --- 0.16058 0.16091 0.16143 0.16847 0.17359 Eigenvalues --- 0.17793 0.18836 0.19937 0.21963 0.22205 Eigenvalues --- 0.22740 0.22841 0.23373 0.23943 0.24102 Eigenvalues --- 0.24282 0.24678 0.24830 0.24899 0.25021 Eigenvalues --- 0.25080 0.25797 0.25824 0.26224 0.26819 Eigenvalues --- 0.27880 0.28375 0.29458 0.29625 0.31062 Eigenvalues --- 0.32688 0.32875 0.34173 0.34435 0.34480 Eigenvalues --- 0.34514 0.34550 0.34839 0.34985 0.35321 Eigenvalues --- 0.35395 0.35424 0.35477 0.35521 0.35543 Eigenvalues --- 0.35572 0.35640 0.35780 0.36043 0.36100 Eigenvalues --- 0.36556 0.41359 0.42101 0.42356 0.42447 Eigenvalues --- 0.42930 0.44215 0.45093 0.45593 0.46362 Eigenvalues --- 0.46689 0.46846 0.47319 0.47508 0.47656 Eigenvalues --- 0.47748 0.48890 0.49504 0.50150 0.52432 Eigenvalues --- 0.53286 0.54172 0.55956 0.56922 0.61388 Eigenvalues --- 0.63634 0.66762 1.26524 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 106 105 104 103 102 101 100 99 98 97 RFO step: Lambda=-4.90629209D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.31942091D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003826 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000252 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-6.367854D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720585 2.572119 2 9 0 -3.568667 -1.110800 1.745512 3 9 0 -7.012476 -1.111378 -1.421989 4 8 0 -0.870879 0.268636 -1.268134 5 7 0 -2.116383 2.042197 0.709467 6 7 0 1.546305 -1.023603 0.239127 7 7 0 -1.807986 2.736016 -0.408232 8 7 0 -3.470235 3.763706 0.716475 9 7 0 8.641683 0.969507 -1.663928 10 6 0 -1.557701 -0.217211 -0.142854 11 6 0 -0.888936 -1.569574 0.262732 12 6 0 -1.426310 0.804076 1.011951 13 6 0 -3.036611 -0.461805 -0.473752 14 6 0 -0.805616 -2.526555 -0.929598 15 6 0 0.475067 -1.390090 0.874455 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517897 -0.263984 -1.770260 18 6 0 2.648261 -0.974211 1.063728 19 6 0 -5.305125 -1.117978 0.185326 20 6 0 -4.850771 -0.476826 -2.109093 21 6 0 -3.108928 2.666764 1.363156 22 6 0 2.400798 -1.320535 2.369776 23 6 0 -5.723943 -0.900678 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650087 3.756352 -0.359961 26 6 0 5.123696 -0.597661 1.256099 27 6 0 4.007712 -0.131807 -0.833842 28 6 0 6.332100 -0.203623 0.705818 29 6 0 5.211392 0.263938 -1.395412 30 6 0 6.383518 0.231316 -0.627074 31 6 0 7.628237 0.638156 -1.199052 32 1 0 -1.532962 -2.012619 1.028638 33 1 0 -0.366516 1.026405 1.160740 34 1 0 -1.844484 0.412596 1.939197 35 1 0 -0.148429 -2.116419 -1.697681 36 1 0 -1.795876 -2.689930 -1.362441 37 1 0 -0.407191 -3.492156 -0.607343 38 1 0 -1.058948 1.225555 -1.330603 39 1 0 -2.811907 0.059117 -2.526913 40 1 0 -5.991244 -1.450704 0.954943 41 1 0 -5.211342 -0.319931 -3.119400 42 1 0 -3.524137 2.297197 2.290484 43 1 0 3.083839 -1.358029 3.206302 44 1 0 -2.663343 4.517494 -1.128031 45 1 0 5.106096 -0.938914 2.285900 46 1 0 3.096004 -0.108570 -1.420106 47 1 0 7.239276 -0.232781 1.299892 48 1 0 5.250658 0.599822 -2.426253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082413 3.622694 6.201602 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128018 4.799544 7 N 5.939299 4.747274 6.551096 2.775889 1.351201 8 N 7.163224 4.982913 6.394290 4.786526 2.190105 9 N 9.353918 12.846969 15.793712 9.546556 11.068860 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678903 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255692 9.976344 4.400749 5.650314 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665473 21 C 5.965228 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005682 10.150417 5.144291 5.871074 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135702 5.195175 6.600195 25 C 7.080878 5.382004 6.622170 4.019268 2.089699 26 C 4.705557 8.721239 12.438759 6.561795 7.725697 27 C 4.975190 8.063065 11.079261 4.914226 6.679269 28 C 6.080284 9.996455 13.543607 7.483476 8.741886 29 C 6.293190 9.425749 12.301022 6.083605 7.828729 30 C 6.768108 10.318742 13.486563 7.282763 8.792835 31 C 8.193124 11.708970 14.746561 8.507426 10.028529 32 H 2.769297 2.339077 6.069833 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593843 2.073045 34 H 3.416201 2.308909 6.350450 3.354936 2.059554 35 H 4.380743 4.956296 6.942712 2.528821 5.192426 36 H 4.784364 3.910986 5.450531 3.101230 5.175766 37 H 3.818534 4.604532 7.068348 3.846454 5.940066 38 H 5.212958 4.606488 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609188 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871151 3.451583 6.129384 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189218 6.696120 44 H 8.014980 6.383929 7.119379 4.613604 3.130920 45 H 4.437185 8.693278 12.674303 7.057872 7.970969 46 H 4.904184 7.446036 10.158100 3.987674 6.027425 47 H 6.780323 10.852702 14.535922 8.521784 9.646372 48 H 7.116510 9.905067 12.422609 6.238922 8.135507 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672062 12.655925 0.000000 10 C 3.229710 2.975671 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427960 3.608926 10.418838 1.547212 13 C 4.671930 3.426350 4.411306 11.825723 1.535087 14 C 3.025940 5.382492 7.026887 10.100156 2.552973 15 C 1.298270 4.886959 6.492456 8.871567 2.557872 16 C 5.521373 4.313998 4.689484 12.924715 2.578070 17 C 5.500982 3.711996 4.733752 12.222447 2.548138 18 C 1.377212 5.982523 7.746253 6.865803 4.440609 19 C 6.852291 5.237897 5.242116 14.222897 3.868109 20 C 6.836350 4.740656 5.279378 13.577053 3.844191 21 C 6.045945 2.198878 1.323639 12.252379 3.604398 22 C 2.314734 6.472001 7.940525 7.775841 4.816674 23 C 7.397072 5.391266 5.495944 14.497087 4.333354 24 C 2.453501 6.693217 8.587763 5.395768 5.548773 25 C 6.388785 1.323839 1.353296 11.703457 4.126699 26 C 3.743445 7.869663 9.652376 4.833095 6.836876 27 C 2.829326 6.498299 8.573109 4.834835 5.608795 28 C 4.877909 8.726028 10.574762 3.510855 7.935325 29 C 4.214539 7.507154 9.595785 3.512382 6.900799 30 C 5.071859 8.568672 10.553642 2.592162 7.968601 31 C 6.466815 9.698903 11.688216 1.163175 9.285939 32 H 3.329169 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731717 4.162122 9.440849 2.159829 34 H 4.055903 3.303034 3.920211 11.101908 2.194045 35 H 2.795996 5.287999 7.172058 9.316124 2.830287 36 H 4.063476 5.509224 6.983895 11.064584 2.767392 37 H 3.259817 6.386861 7.986380 10.144207 3.502097 38 H 3.782870 1.921801 4.055496 9.709733 1.934187 39 H 5.274207 3.558435 4.967590 11.522078 2.707975 40 H 7.583499 6.073427 5.796760 15.061158 4.731064 41 H 7.578961 5.317150 5.866983 13.988830 4.713754 42 H 6.398840 3.228127 2.151990 12.861077 4.013758 43 H 3.358569 7.331849 8.682586 7.747657 5.836284 44 H 7.091826 2.103191 2.149762 11.860818 4.960892 45 H 4.107136 8.280578 9.906118 5.634145 7.129228 46 H 2.447837 5.758877 7.916754 5.654756 4.827023 47 H 5.844702 9.673903 11.445782 3.492344 8.914515 48 H 4.843758 7.645926 9.794942 3.495262 7.227393 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756200 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940442 5.564979 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572783 6.146237 26 C 6.171153 6.702764 8.342748 6.607165 4.731104 27 C 5.219848 5.814759 7.061235 5.376998 4.120817 28 C 7.362439 7.829566 9.446204 7.682290 5.978375 29 C 6.582189 7.081401 8.331009 6.648926 5.506440 30 C 7.544770 8.000492 9.446838 7.705908 6.308196 31 C 8.919256 9.322065 10.745927 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151243 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744483 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405300 5.620930 43 H 4.948970 5.461806 7.197633 5.796463 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982773 45 H 6.358565 6.879919 8.610864 6.914359 4.862321 46 H 4.565767 5.215280 6.215249 4.616264 3.711687 47 H 8.302443 8.732146 10.430346 8.657500 6.875674 48 H 7.044966 7.512980 8.580101 6.978013 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385239 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309853 6.818474 4.531538 4.997268 22 C 6.660006 7.299805 1.373659 8.012122 8.564891 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269670 9.172503 25 C 4.903511 4.348004 7.244142 5.577244 5.081561 26 C 9.130872 9.162277 2.511289 10.496551 10.527540 27 C 8.118194 7.584797 2.481637 9.420200 8.956451 28 C 10.326407 10.156626 3.780552 11.684688 11.534945 29 C 9.439082 8.753268 3.761651 10.724064 10.114603 30 C 10.470788 9.979490 4.273669 11.794276 11.353726 31 C 11.816170 11.197163 5.702636 13.125256 12.561727 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619496 5.471716 5.749787 34 H 2.893081 4.125305 4.782722 4.170702 5.120301 35 H 4.560350 3.845790 4.092859 5.579795 4.996953 36 H 3.363650 3.002814 5.346059 4.145050 3.845478 37 H 4.539226 4.631411 4.297477 5.500436 5.576098 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800972 7.092639 4.389423 5.367629 43 H 7.578420 8.339426 2.219836 8.919565 9.591037 44 H 5.790817 4.899515 7.948318 6.361011 5.539905 45 H 9.254428 9.554120 2.745160 10.622522 10.893515 46 H 7.355430 6.624987 2.668190 8.612507 7.985082 47 H 11.257829 11.186760 4.656491 12.624889 12.563836 48 H 9.778566 8.835386 4.629256 11.008893 10.163593 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072185 8.852157 0.000000 24 C 7.805594 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631427 7.930234 0.000000 26 C 8.856863 3.029355 11.108787 1.403345 9.055428 27 C 7.956467 3.776031 9.766151 1.402929 7.724547 28 C 9.889602 4.412638 12.213302 2.425529 9.874055 29 C 9.089059 4.958491 11.000644 2.426026 8.664408 30 C 9.999948 5.220288 12.170218 2.803608 9.700683 31 C 11.223497 6.625641 13.440800 4.232594 10.773633 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824647 6.133011 4.641715 3.870379 34 H 2.648002 4.605601 5.111625 6.043719 4.137127 35 H 6.404071 4.865819 5.735766 4.895353 6.522057 36 H 6.152005 5.780723 4.323228 6.395747 6.579452 37 H 7.008177 4.632923 5.936802 5.357811 7.591616 38 H 3.679109 5.669676 5.131056 5.619080 3.143056 39 H 4.692620 7.283769 3.373841 7.427696 4.288521 40 H 5.042611 8.511467 2.162420 9.983785 6.325008 41 H 5.782198 9.438058 2.144951 9.846251 5.548930 42 H 1.081164 6.942559 5.166384 8.195487 3.149278 43 H 7.612261 1.080614 9.823248 2.949017 8.470716 44 H 3.135245 8.483086 6.222856 8.493050 1.081409 45 H 9.018813 2.733368 11.352794 2.164893 9.444812 46 H 7.345081 4.039230 8.860555 2.146571 7.005647 47 H 10.746939 5.073335 13.203907 3.408825 10.792025 48 H 9.408218 5.900116 11.153553 3.409494 8.755285 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076873 7.519644 8.393288 33 H 5.726177 4.945066 6.825787 6.182905 7.027901 34 H 7.074091 6.498793 8.292012 7.805581 8.620825 35 H 6.231111 4.685980 7.171670 5.872406 7.023133 36 H 7.688616 6.364357 8.747766 7.604487 8.716475 37 H 6.514692 5.552892 7.612941 6.804246 7.744569 38 H 6.945518 5.268799 7.798535 6.343979 7.541469 39 H 8.815686 7.029234 9.702187 8.105280 9.391213 40 H 11.151693 10.242966 12.388788 11.574248 12.588356 41 H 11.226537 9.500006 12.161286 10.580474 11.872504 42 H 9.177971 8.508244 10.291291 9.696877 10.532883 43 H 2.922750 4.322028 4.258670 5.322878 5.301761 44 H 9.617009 8.136677 10.323272 8.954087 10.023371 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344784 3.257871 0.000000 34 H 9.981579 2.609183 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995837 2.499026 4.713880 4.530877 1.776339 37 H 9.054154 2.476454 4.852336 4.878295 1.774386 38 H 8.708015 4.034412 2.593437 3.459705 3.483186 39 H 10.540166 4.309260 4.529279 4.583338 3.537611 40 H 13.946086 4.494158 6.149471 4.651480 6.451207 41 H 13.017698 5.796714 6.603375 6.120600 5.557134 42 H 11.802742 4.912387 3.586336 2.548795 6.839654 43 H 6.636524 5.146413 4.666348 5.387860 5.922142 44 H 10.998678 6.969315 4.764618 5.189277 7.117450 45 H 4.581838 6.841830 5.922663 7.089241 6.698169 46 H 4.598652 5.572170 4.465196 5.997078 3.825553 47 H 2.674798 8.955087 7.710576 9.129070 8.192175 48 H 2.675887 8.048517 6.678408 8.332661 6.087604 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950461 6.147350 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359439 4.681565 43 H 6.816084 5.593360 6.664916 8.344931 9.350634 44 H 7.263223 8.337615 3.667694 4.675047 7.143745 45 H 8.000854 6.729504 7.468051 9.319549 11.188580 46 H 5.531477 4.937774 4.364805 6.013031 9.487901 47 H 9.734453 8.528161 8.826481 10.758992 13.290937 48 H 7.849064 7.215537 6.434525 8.081302 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483425 7.606888 0.000000 44 H 5.818809 4.166165 9.291841 0.000000 45 H 11.664044 9.217014 2.261043 10.089177 0.000000 46 H 8.481997 7.961310 4.792176 7.392959 4.297025 47 H 13.211951 11.101041 4.708316 11.248191 2.453833 48 H 10.525201 10.105727 6.344601 8.925522 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797668194 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1655. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1625 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2783. Iteration 1 A^-1*A deviation from orthogonality is 3.00D-15 for 2425 663. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000452 -0.000002357 -0.000001763 2 9 0.000000365 -0.000001745 -0.000000317 3 9 -0.000000058 0.000001104 0.000000285 4 8 -0.000000230 0.000001119 0.000000402 5 7 0.000000307 -0.000000779 0.000002008 6 7 0.000000253 -0.000000182 -0.000001180 7 7 -0.000000244 0.000000368 0.000002945 8 7 -0.000000076 -0.000000535 0.000003979 9 7 -0.000000230 0.000001822 -0.000000506 10 6 0.000000174 0.000000127 0.000000188 11 6 0.000000154 -0.000000320 -0.000001203 12 6 0.000000116 -0.000000917 0.000001089 13 6 0.000000093 0.000000373 0.000000112 14 6 -0.000000058 0.000000778 -0.000002132 15 6 -0.000000009 -0.000000842 -0.000001086 16 6 -0.000000118 -0.000000686 0.000000136 17 6 -0.000000449 0.000001529 0.000000199 18 6 0.000000254 -0.000000902 -0.000001214 19 6 0.000000053 -0.000000334 -0.000000120 20 6 -0.000000437 0.000001733 0.000000574 21 6 0.000000080 -0.000001400 0.000003194 22 6 0.000000512 -0.000002108 -0.000001603 23 6 -0.000000167 0.000000875 0.000000044 24 6 0.000000073 -0.000000351 -0.000001155 25 6 -0.000000074 -0.000000004 0.000004160 26 6 0.000000116 -0.000001060 -0.000001353 27 6 -0.000000157 0.000000850 -0.000000591 28 6 0.000000160 -0.000000543 -0.000001017 29 6 -0.000000404 0.000001451 -0.000000590 30 6 -0.000000143 0.000000758 -0.000000788 31 6 -0.000000156 0.000001333 -0.000000624 32 1 0.000000194 -0.000001019 -0.000001522 33 1 0.000000137 -0.000001127 0.000001090 34 1 0.000000287 -0.000001901 0.000000804 35 1 -0.000000212 0.000001570 -0.000001862 36 1 -0.000000174 0.000001194 -0.000002122 37 1 -0.000000008 0.000000540 -0.000003071 38 1 -0.000000269 0.000001184 0.000001417 39 1 -0.000000385 0.000002235 0.000000631 40 1 0.000000210 -0.000001084 -0.000000266 41 1 -0.000000484 0.000002706 0.000000701 42 1 0.000000237 -0.000002289 0.000002931 43 1 0.000000563 -0.000002907 -0.000001725 44 1 -0.000000327 0.000000918 0.000004735 45 1 0.000000424 -0.000002000 -0.000001672 46 1 -0.000000207 0.000001419 -0.000000526 47 1 0.000000264 -0.000001016 -0.000001365 48 1 -0.000000403 0.000002421 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004735 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000259 RMS 0.000000059 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= 5.09D-11 DEPred=-6.37D-12 R=-8.00D+00 Trust test=-8.00D+00 RLast= 1.27D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 ITU= 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00085 0.00259 0.00289 0.00348 0.00516 Eigenvalues --- 0.00567 0.00957 0.01286 0.01488 0.01493 Eigenvalues --- 0.01800 0.01930 0.01967 0.02056 0.02064 Eigenvalues --- 0.02125 0.02135 0.02159 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02224 0.02233 Eigenvalues --- 0.02242 0.02261 0.02268 0.02287 0.02468 Eigenvalues --- 0.02506 0.02687 0.02805 0.02902 0.03869 Eigenvalues --- 0.04797 0.04950 0.05453 0.05598 0.05681 Eigenvalues --- 0.05728 0.05837 0.06215 0.06598 0.06974 Eigenvalues --- 0.07385 0.08156 0.08461 0.09330 0.12310 Eigenvalues --- 0.14287 0.14679 0.15687 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16010 0.16013 Eigenvalues --- 0.16044 0.16078 0.16141 0.16803 0.17364 Eigenvalues --- 0.17746 0.18814 0.19882 0.21962 0.22122 Eigenvalues --- 0.22675 0.22740 0.23373 0.23818 0.24086 Eigenvalues --- 0.24240 0.24678 0.24809 0.24902 0.25016 Eigenvalues --- 0.25080 0.25780 0.25825 0.26200 0.26761 Eigenvalues --- 0.27853 0.28320 0.29426 0.29605 0.30789 Eigenvalues --- 0.32480 0.32768 0.33809 0.34435 0.34473 Eigenvalues --- 0.34510 0.34549 0.34826 0.34964 0.35287 Eigenvalues --- 0.35395 0.35422 0.35476 0.35514 0.35533 Eigenvalues --- 0.35567 0.35620 0.35744 0.36018 0.36085 Eigenvalues --- 0.36416 0.41282 0.41925 0.42356 0.42398 Eigenvalues --- 0.42932 0.43875 0.45102 0.45591 0.46366 Eigenvalues --- 0.46692 0.46775 0.47299 0.47484 0.47620 Eigenvalues --- 0.47715 0.48835 0.49478 0.50004 0.52268 Eigenvalues --- 0.53219 0.54081 0.55920 0.56867 0.61085 Eigenvalues --- 0.63598 0.66614 1.26281 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 107 106 105 104 103 102 101 100 99 98 RFO step: Lambda=-4.75065467D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25589 0.74411 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 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0.00000 0.00000 0.00216 D80 -3.13936 0.00000 -0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13585 -0.00000 0.00001 -0.00000 0.00001 -3.13584 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D89 -3.05101 0.00000 0.00004 0.00000 0.00004 -3.05097 D90 0.09118 0.00000 0.00004 0.00000 0.00004 0.09123 D91 0.09483 0.00000 0.00005 0.00000 0.00005 0.09488 D92 -3.04616 0.00000 0.00005 0.00000 0.00005 -3.04611 D93 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 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 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000200 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.485683D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720588 2.572124 2 9 0 -3.568667 -1.110789 1.745517 3 9 0 -7.012478 -1.111381 -1.421981 4 8 0 -0.870879 0.268624 -1.268138 5 7 0 -2.116377 2.042199 0.709453 6 7 0 1.546303 -1.023603 0.239131 7 7 0 -1.807978 2.736011 -0.408250 8 7 0 -3.470224 3.763713 0.716451 9 7 0 8.641675 0.969531 -1.663921 10 6 0 -1.557700 -0.217215 -0.142854 11 6 0 -0.888938 -1.569576 0.262740 12 6 0 -1.426307 0.804079 1.011944 13 6 0 -3.036611 -0.461809 -0.473751 14 6 0 -0.805619 -2.526565 -0.929585 15 6 0 0.475066 -1.390091 0.874461 16 6 0 -3.968622 -0.892779 0.471570 17 6 0 -3.517898 -0.263995 -1.770259 18 6 0 2.648260 -0.974213 1.063731 19 6 0 -5.305125 -1.117974 0.185332 20 6 0 -4.850771 -0.476837 -2.109091 21 6 0 -3.108921 2.666774 1.363139 22 6 0 2.400800 -1.320538 2.369779 23 6 0 -5.723944 -0.900682 -1.119198 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650076 3.756349 -0.359985 26 6 0 5.123703 -0.597713 1.256084 27 6 0 4.007698 -0.131752 -0.833822 28 6 0 6.332106 -0.203669 0.705804 29 6 0 5.211377 0.264000 -1.395391 30 6 0 6.383513 0.231328 -0.627069 31 6 0 7.628230 0.638175 -1.199047 32 1 0 -1.532965 -2.012616 1.028647 33 1 0 -0.366512 1.026406 1.160731 34 1 0 -1.844482 0.412605 1.939192 35 1 0 -0.148430 -2.116435 -1.697670 36 1 0 -1.795879 -2.689940 -1.362428 37 1 0 -0.407196 -3.492164 -0.607324 38 1 0 -1.058945 1.225543 -1.330613 39 1 0 -2.811907 0.059099 -2.526915 40 1 0 -5.991245 -1.450694 0.954951 41 1 0 -5.211343 -0.319949 -3.119399 42 1 0 -3.524130 2.297213 2.290469 43 1 0 3.083842 -1.358029 3.206305 44 1 0 -2.663330 4.517487 -1.128060 45 1 0 5.106111 -0.939014 2.285869 46 1 0 3.095983 -0.108475 -1.420074 47 1 0 7.239290 -0.232867 1.299864 48 1 0 5.250635 0.599928 -2.426218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082422 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332890 8.718929 3.128015 4.799539 7 N 5.939307 4.747274 6.551099 2.775889 1.351201 8 N 7.163233 4.982915 6.394294 4.786526 2.190105 9 N 9.353917 12.846963 15.793709 9.546549 11.068840 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255691 9.976344 4.400749 5.650312 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824600 6.104843 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144294 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633724 11.135700 5.195173 6.600188 25 C 7.080886 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721244 12.438761 6.561802 7.725717 27 C 4.975189 8.063053 11.079255 4.914209 6.679226 28 C 6.080283 9.996458 13.543608 7.483481 8.741899 29 C 6.293189 9.425737 12.301016 6.083589 7.828687 30 C 6.768107 10.318737 13.486560 7.282757 8.792819 31 C 8.193123 11.708964 14.746558 8.507420 10.028511 32 H 2.769297 2.339076 6.069832 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942714 2.528821 5.192426 36 H 4.784361 3.910987 5.450532 3.101228 5.175766 37 H 3.818527 4.604531 7.068347 3.846454 5.940066 38 H 5.212964 4.606488 6.396414 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871161 3.451585 6.129386 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189221 6.696125 44 H 8.014987 6.383931 7.119384 4.613603 3.130920 45 H 4.437184 8.693289 12.674307 7.057887 7.971014 46 H 4.904183 7.446017 10.158090 3.987641 6.027353 47 H 6.780323 10.852709 14.535925 8.521794 9.646400 48 H 7.116508 9.905050 12.422600 6.238897 8.135443 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672039 12.655897 0.000000 10 C 3.229708 2.975671 4.499327 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574083 2.427959 3.608926 10.418824 1.547212 13 C 4.671928 3.426351 4.411308 11.825718 1.535088 14 C 3.025942 5.382492 7.026888 10.100163 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313999 4.689487 12.924710 2.578071 17 C 5.500980 3.711998 4.733755 12.222443 2.548138 18 C 1.377212 5.982520 7.746250 6.865803 4.440608 19 C 6.852289 5.237898 5.242119 14.222892 3.868109 20 C 6.836348 4.740659 5.279381 13.577050 3.844191 21 C 6.045939 2.198878 1.323639 12.252356 3.604399 22 C 2.314734 6.472005 7.940530 7.775839 4.816676 23 C 7.397071 5.391268 5.495948 14.497084 4.333354 24 C 2.453501 6.693209 8.587755 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703430 4.126699 26 C 3.743443 7.869684 9.652400 4.833095 6.836882 27 C 2.829328 6.498251 8.573058 4.834835 5.608779 28 C 4.877908 8.726041 10.574777 3.510855 7.935329 29 C 4.214541 7.507105 9.595732 3.512382 6.900784 30 C 5.071859 8.568654 10.553621 2.592162 7.968596 31 C 6.466816 9.698882 11.688191 1.163175 9.285933 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951398 2.731716 4.162122 9.440834 2.159829 34 H 4.055900 3.303034 3.920211 11.101895 2.194045 35 H 2.795997 5.287999 7.172059 9.316130 2.830288 36 H 4.063477 5.509223 6.983896 11.064590 2.767392 37 H 3.259822 6.386861 7.986381 10.144220 3.502097 38 H 3.782866 1.921800 4.055495 9.709720 1.934187 39 H 5.274205 3.558436 4.967591 11.522074 2.707974 40 H 7.583497 6.073429 5.796764 15.061153 4.731064 41 H 7.578960 5.317153 5.866987 13.988827 4.713754 42 H 6.398836 3.228127 2.151990 12.861056 4.013759 43 H 3.358569 7.331853 8.682591 7.747654 5.836286 44 H 7.091819 2.103190 2.149762 11.860788 4.960892 45 H 4.107131 8.280623 9.906172 5.634146 7.129241 46 H 2.447842 5.758795 7.916670 5.654756 4.826995 47 H 5.844701 9.673932 11.445817 3.492344 8.914523 48 H 4.843760 7.645852 9.794860 3.495262 7.227372 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446021 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564974 7.047593 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702780 8.342752 6.607153 4.731102 27 C 5.219850 5.814727 7.061224 5.377018 4.120819 28 C 7.362437 7.829575 9.446207 7.682282 5.978374 29 C 6.582191 7.081370 8.330998 6.648945 5.506441 30 C 7.544770 8.000481 9.446834 7.705913 6.308196 31 C 8.919257 9.322052 10.745923 9.012103 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935834 6.405301 5.620930 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358559 6.879953 8.610874 6.914334 4.862317 46 H 4.565772 5.215225 6.215229 4.616301 3.711689 47 H 8.302440 8.732167 10.430353 8.657485 6.875672 48 H 7.044970 7.512935 8.580085 6.978043 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309855 6.818472 4.531540 4.997270 22 C 6.660008 7.299807 1.373659 8.012123 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269668 9.172501 25 C 4.903514 4.348006 7.244140 5.577247 5.081565 26 C 9.130876 9.162280 2.511288 10.496554 10.527542 27 C 8.118183 7.584787 2.481637 9.420191 8.956444 28 C 10.326409 10.156628 3.780551 11.684690 11.534947 29 C 9.439071 8.753259 3.761651 10.724055 10.114595 30 C 10.470784 9.979487 4.273669 11.794273 11.353723 31 C 11.816166 11.197159 5.702636 13.125252 12.561724 32 H 2.738028 3.851170 4.308382 3.967462 4.817869 33 H 4.139253 4.493003 3.619494 5.471715 5.749788 34 H 2.893080 4.125305 4.782722 4.170701 5.120301 35 H 4.560351 3.845792 4.092857 5.579796 4.996955 36 H 3.363651 3.002812 5.346058 4.145051 3.845477 37 H 4.539226 4.631410 4.297478 5.500436 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698921 4.800973 7.092638 4.389425 5.367631 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899518 7.948315 6.361014 5.539909 45 H 9.254437 9.554128 2.745158 10.622529 10.893521 46 H 7.355413 6.624971 2.668190 8.612493 7.985070 47 H 11.257835 11.186765 4.656491 12.624894 12.563841 48 H 9.778551 8.835373 4.629256 11.008881 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072187 8.852158 0.000000 24 C 7.805587 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631430 7.930225 0.000000 26 C 8.856886 3.029356 11.108789 1.403345 9.055451 27 C 7.956422 3.776029 9.766143 1.402929 7.724495 28 C 9.889616 4.412638 12.213304 2.425529 9.874069 29 C 9.089013 4.958488 11.000637 2.426025 8.664353 30 C 9.999931 5.220287 12.170215 2.803607 9.700662 31 C 11.223476 6.625640 13.440796 4.232593 10.773608 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824651 6.133011 4.641709 3.870379 34 H 2.648002 4.605606 5.111624 6.043715 4.137127 35 H 6.404072 4.865816 5.735768 4.895354 6.522057 36 H 6.152005 5.780722 4.323228 6.395748 6.579452 37 H 7.008178 4.632920 5.936801 5.357815 7.591617 38 H 3.679109 5.669679 5.131057 5.619076 3.143056 39 H 4.692621 7.283771 3.373841 7.427695 4.288523 40 H 5.042614 8.511468 2.162420 9.983783 6.325011 41 H 5.782200 9.438060 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166386 8.195481 3.149278 43 H 7.612266 1.080614 9.823249 2.949016 8.470720 44 H 3.135245 8.483090 6.222860 8.493040 1.081409 45 H 9.018863 2.733370 11.352799 2.164892 9.444863 46 H 7.345005 4.039227 8.860543 2.146571 7.005559 47 H 10.746971 5.073336 13.203912 3.408825 10.792058 48 H 9.408147 5.900113 11.153542 3.409494 8.755202 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076872 7.519647 8.393289 33 H 5.726196 4.945027 6.825799 6.182869 7.027889 34 H 7.074106 6.498765 8.292022 7.805554 8.620815 35 H 6.231097 4.686001 7.171660 5.872425 7.023137 36 H 7.688604 6.364374 8.747758 7.604504 8.716479 37 H 6.514675 5.552925 7.612930 6.804277 7.744580 38 H 6.945531 5.268769 7.798543 6.343950 7.541460 39 H 8.815689 7.029225 9.702189 8.105271 9.391209 40 H 11.151696 10.242958 12.388790 11.574240 12.588353 41 H 11.226539 9.500000 12.161287 10.580468 11.872502 42 H 9.177993 8.508202 10.291305 9.696834 10.532867 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617032 8.136622 10.323286 8.954029 10.023349 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344770 3.257870 0.000000 34 H 9.981568 2.609183 1.779648 0.000000 35 H 8.265165 3.059497 4.253877 4.743353 0.000000 36 H 9.995843 2.499027 4.713879 4.530877 1.776339 37 H 9.054166 2.476453 4.852335 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309259 4.529279 4.583338 3.537613 40 H 13.946082 4.494157 6.149471 4.651479 6.451209 41 H 13.017696 5.796713 6.603376 6.120599 5.557136 42 H 11.802723 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146414 4.666352 5.387865 5.922139 44 H 10.998651 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841824 5.922704 7.089274 6.698142 46 H 4.598653 5.572176 4.465130 5.997031 3.825595 47 H 2.674798 8.955084 7.710600 9.129090 8.192158 48 H 2.675887 8.048522 6.678355 8.332621 6.087636 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950462 6.147350 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359440 4.681567 43 H 6.816083 5.593357 6.664919 8.344933 9.350635 44 H 7.263222 8.337615 3.667693 4.675050 7.143748 45 H 8.000830 6.729465 7.468077 9.319556 11.188587 46 H 5.531509 4.937831 4.364749 6.013014 9.487888 47 H 9.734438 8.528138 8.826499 10.758998 13.290942 48 H 7.849091 7.215584 6.434481 8.081288 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291845 0.000000 45 H 11.664049 9.217063 2.261050 10.089229 0.000000 46 H 8.481987 7.961241 4.792171 7.392867 4.297025 47 H 13.211955 11.101073 4.708318 11.248225 2.453834 48 H 10.525192 10.105662 6.344596 8.925431 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799554263 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1136. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 2311 2050. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1348 327. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000486 -0.000002388 -0.000001597 2 9 0.000000311 -0.000001747 -0.000000369 3 9 -0.000000259 0.000001075 0.000000211 4 8 -0.000000215 0.000001125 0.000000490 5 7 -0.000000093 -0.000000716 0.000002496 6 7 0.000000051 -0.000000197 -0.000001123 7 7 -0.000000063 0.000000268 0.000002862 8 7 0.000000031 -0.000000923 0.000004245 9 7 -0.000000372 0.000001761 -0.000000439 10 6 -0.000000083 0.000000045 0.000000128 11 6 0.000000059 -0.000000297 -0.000001237 12 6 0.000000163 -0.000001026 0.000001053 13 6 -0.000000133 0.000000313 0.000000157 14 6 -0.000000084 0.000000825 -0.000002132 15 6 0.000000263 -0.000000786 -0.000001316 16 6 0.000000176 -0.000000538 -0.000000151 17 6 -0.000000206 0.000001507 0.000000537 18 6 0.000000139 -0.000000933 -0.000001315 19 6 0.000000102 -0.000000360 -0.000000015 20 6 -0.000000313 0.000001804 0.000000408 21 6 0.000000174 -0.000001353 0.000003018 22 6 0.000000432 -0.000002146 -0.000001501 23 6 -0.000000161 0.000000833 0.000000246 24 6 0.000000145 -0.000000361 -0.000001069 25 6 -0.000000230 0.000000339 0.000003974 26 6 0.000000240 -0.000001014 -0.000001325 27 6 -0.000000155 0.000000869 -0.000000732 28 6 0.000000094 -0.000000489 -0.000001118 29 6 -0.000000256 0.000001428 -0.000000580 30 6 -0.000000167 0.000000736 -0.000000744 31 6 -0.000000057 0.000001382 -0.000000682 32 1 0.000000250 -0.000001022 -0.000001523 33 1 0.000000181 -0.000001099 0.000001098 34 1 0.000000322 -0.000001860 0.000000757 35 1 -0.000000223 0.000001544 -0.000001847 36 1 -0.000000131 0.000001189 -0.000002103 37 1 0.000000007 0.000000531 -0.000003086 38 1 -0.000000257 0.000001186 0.000001389 39 1 -0.000000438 0.000002239 0.000000601 40 1 0.000000197 -0.000001090 -0.000000260 41 1 -0.000000527 0.000002715 0.000000641 42 1 0.000000348 -0.000002224 0.000002731 43 1 0.000000582 -0.000002897 -0.000001690 44 1 -0.000000320 0.000000951 0.000004702 45 1 0.000000410 -0.000001965 -0.000001647 46 1 -0.000000239 0.000001378 -0.000000544 47 1 0.000000237 -0.000000987 -0.000001345 48 1 -0.000000416 0.000002378 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004702 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000029 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 20 108 DE= -1.77D-11 DEPred=-2.49D-11 R= 7.13D-01 Trust test= 7.13D-01 RLast= 9.55D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00202 0.00311 0.00344 0.00519 Eigenvalues --- 0.00572 0.00968 0.01292 0.01479 0.01498 Eigenvalues --- 0.01800 0.01928 0.01961 0.02057 0.02065 Eigenvalues --- 0.02126 0.02135 0.02160 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02226 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02288 0.02472 Eigenvalues --- 0.02506 0.02687 0.02824 0.02903 0.03892 Eigenvalues --- 0.04831 0.04965 0.05452 0.05603 0.05684 Eigenvalues --- 0.05761 0.05826 0.06252 0.06590 0.06964 Eigenvalues --- 0.07386 0.08164 0.08382 0.09331 0.12343 Eigenvalues --- 0.14617 0.14750 0.15750 0.15970 0.16001 Eigenvalues --- 0.16003 0.16005 0.16007 0.16010 0.16014 Eigenvalues --- 0.16054 0.16088 0.16145 0.16858 0.17357 Eigenvalues --- 0.17781 0.18816 0.19909 0.21966 0.22251 Eigenvalues --- 0.22750 0.22919 0.23372 0.23925 0.24110 Eigenvalues --- 0.24341 0.24676 0.24847 0.24896 0.25020 Eigenvalues --- 0.25081 0.25764 0.25828 0.26245 0.26811 Eigenvalues --- 0.27851 0.28393 0.29447 0.29611 0.31074 Eigenvalues --- 0.32708 0.32898 0.34362 0.34436 0.34481 Eigenvalues --- 0.34522 0.34559 0.34846 0.34972 0.35324 Eigenvalues --- 0.35396 0.35426 0.35478 0.35524 0.35546 Eigenvalues --- 0.35573 0.35641 0.35806 0.36049 0.36086 Eigenvalues --- 0.36696 0.41302 0.41969 0.42374 0.42456 Eigenvalues --- 0.42928 0.44349 0.45107 0.45596 0.46372 Eigenvalues --- 0.46691 0.46815 0.47361 0.47497 0.47658 Eigenvalues --- 0.47772 0.48909 0.49483 0.50093 0.52551 Eigenvalues --- 0.53307 0.54181 0.55958 0.56903 0.61429 Eigenvalues --- 0.63656 0.66876 1.26554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 108 107 106 105 104 103 102 101 100 99 RFO step: Lambda=-1.35860508D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.64220 0.35780 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 0.00000 2.77841 R34 2.62150 0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 0.00000 2.61982 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 2.04207 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 -0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 0.00000 -0.00000 1.87239 A21 1.94730 0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 0.00000 1.94476 A26 1.90632 0.00000 -0.00000 0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A31 1.93104 0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98154 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0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 A61 2.08549 0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 -0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A68 2.15759 0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 0.00000 2.10104 A71 2.07227 -0.00000 -0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000079 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-5.968613D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572124 2 9 0 -3.568668 -1.110795 1.745514 3 9 0 -7.012475 -1.111383 -1.421988 4 8 0 -0.870879 0.268631 -1.268135 5 7 0 -2.116382 2.042199 0.709460 6 7 0 1.546304 -1.023602 0.239130 7 7 0 -1.807983 2.736015 -0.408241 8 7 0 -3.470233 3.763709 0.716461 9 7 0 8.641680 0.969515 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262738 12 6 0 -1.426310 0.804079 1.011948 13 6 0 -3.036610 -0.461807 -0.473751 14 6 0 -0.805617 -2.526560 -0.929589 15 6 0 0.475067 -1.390088 0.874460 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517897 -0.263990 -1.770260 18 6 0 2.648261 -0.974210 1.063730 19 6 0 -5.305125 -1.117977 0.185328 20 6 0 -4.850770 -0.476833 -2.109093 21 6 0 -3.108928 2.666769 1.363146 22 6 0 2.400800 -1.320533 2.369779 23 6 0 -5.723942 -0.900682 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650084 3.756351 -0.359974 26 6 0 5.123701 -0.597695 1.256088 27 6 0 4.007704 -0.131773 -0.833830 28 6 0 6.332105 -0.203655 0.705807 29 6 0 5.211384 0.263975 -1.395400 30 6 0 6.383516 0.231320 -0.627073 31 6 0 7.628235 0.638163 -1.199051 32 1 0 -1.532963 -2.012616 1.028645 33 1 0 -0.366516 1.026408 1.160737 34 1 0 -1.844485 0.412602 1.939195 35 1 0 -0.148429 -2.116427 -1.697673 36 1 0 -1.795877 -2.689935 -1.362432 37 1 0 -0.407193 -3.492159 -0.607330 38 1 0 -1.058946 1.225550 -1.330607 39 1 0 -2.811905 0.059108 -2.526913 40 1 0 -5.991245 -1.450701 0.954945 41 1 0 -5.211341 -0.319942 -3.119401 42 1 0 -3.524138 2.297205 2.290474 43 1 0 3.083842 -1.358024 3.206304 44 1 0 -2.663338 4.517491 -1.128047 45 1 0 5.106107 -0.938978 2.285880 46 1 0 3.095991 -0.108510 -1.420086 47 1 0 7.239287 -0.232839 1.299872 48 1 0 5.250645 0.599886 -2.426232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082417 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799543 7 N 5.939302 4.747275 6.551099 2.775889 1.351201 8 N 7.163228 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846968 15.793710 9.546553 11.068853 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600194 25 C 7.080881 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721244 12.438760 6.561800 7.725714 27 C 4.975189 8.063059 11.079257 4.914216 6.679246 28 C 6.080284 9.996459 13.543608 7.483480 8.741899 29 C 6.293189 9.425744 12.301018 6.083595 7.828708 30 C 6.768107 10.318741 13.486561 7.282760 8.792830 31 C 8.193124 11.708969 14.746559 8.507423 10.028524 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894019 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942712 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818531 4.604531 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871157 3.451583 6.129383 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189218 6.696124 44 H 8.014983 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693287 12.674306 7.057881 7.971001 46 H 4.904183 7.446025 10.158093 3.987654 6.027383 47 H 6.780323 10.852709 14.535924 8.521791 9.646394 48 H 7.116509 9.905058 12.422603 6.238907 8.135472 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672053 12.655916 0.000000 10 C 3.229709 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418834 1.547212 13 C 4.671929 3.426351 4.411306 11.825721 1.535088 14 C 3.025941 5.382493 7.026887 10.100159 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689485 12.924713 2.578071 17 C 5.500980 3.711998 4.733752 12.222444 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237898 5.242117 14.222895 3.868109 20 C 6.836349 4.740658 5.279378 13.577051 3.844191 21 C 6.045944 2.198878 1.323639 12.252373 3.604398 22 C 2.314734 6.472003 7.940529 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693215 8.587763 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703447 4.126699 26 C 3.743444 7.869679 9.652396 4.833095 6.836881 27 C 2.829327 6.498272 8.573082 4.834835 5.608786 28 C 4.877908 8.726041 10.574778 3.510856 7.935329 29 C 4.214540 7.507128 9.595758 3.512382 6.900791 30 C 5.071859 8.568666 10.553636 2.592162 7.968599 31 C 6.466816 9.698895 11.688208 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440845 2.159829 34 H 4.055904 3.303034 3.920211 11.101905 2.194045 35 H 2.795996 5.288000 7.172058 9.316126 2.830288 36 H 4.063476 5.509224 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144212 3.502097 38 H 3.782868 1.921801 4.055495 9.709728 1.934187 39 H 5.274206 3.558436 4.967589 11.522075 2.707974 40 H 7.583498 6.073429 5.796762 15.061156 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398840 3.228127 2.151990 12.861072 4.013758 43 H 3.358569 7.331851 8.682590 7.747655 5.836285 44 H 7.091824 2.103190 2.149761 11.860806 4.960892 45 H 4.107133 8.280609 9.906157 5.634146 7.129237 46 H 2.447840 5.758829 7.916705 5.654756 4.827006 47 H 5.844701 9.673925 11.445811 3.492344 8.914522 48 H 4.843759 7.645885 9.794897 3.495262 7.227381 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702778 8.342751 6.607156 4.731103 27 C 5.219849 5.814742 7.061228 5.377009 4.120818 28 C 7.362438 7.829576 9.446207 7.682283 5.978375 29 C 6.582190 7.081385 8.331002 6.648936 5.506440 30 C 7.544770 8.000489 9.446836 7.705910 6.308196 31 C 8.919257 9.322062 10.745925 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358561 6.879943 8.610871 6.914342 4.862318 46 H 4.565770 5.215249 6.215237 4.616286 3.711688 47 H 8.302441 8.732163 10.430352 8.657489 6.875673 48 H 7.044968 7.512956 8.580091 6.978030 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531538 4.997268 22 C 6.660008 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803907 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081563 26 C 9.130876 9.162279 2.511288 10.496554 10.527541 27 C 8.118188 7.584791 2.481637 9.420195 8.956446 28 C 10.326410 10.156627 3.780551 11.684691 11.534946 29 C 9.439076 8.753262 3.761651 10.724059 10.114597 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816169 11.197160 5.702636 13.125255 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560350 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389422 5.367628 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948317 6.361013 5.539908 45 H 9.254435 9.554125 2.745159 10.622528 10.893519 46 H 7.355420 6.624976 2.668190 8.612498 7.985074 47 H 11.257835 11.186764 4.656491 12.624894 12.563839 48 H 9.778557 8.835377 4.629256 11.008886 10.163585 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805594 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631429 7.930231 0.000000 26 C 8.856883 3.029355 11.108789 1.403345 9.055446 27 C 7.956443 3.776030 9.766146 1.402929 7.724518 28 C 9.889617 4.412638 12.213304 2.425529 9.874069 29 C 9.089036 4.958489 11.000639 2.426026 8.664379 30 C 9.999944 5.220287 12.170217 2.803607 9.700676 31 C 11.223492 6.625641 13.440798 4.232594 10.773624 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641715 3.870379 34 H 2.648002 4.605606 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325010 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942565 5.166383 8.195488 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222859 8.493047 1.081409 45 H 9.018849 2.733369 11.352798 2.164892 9.444847 46 H 7.345037 4.039228 8.860547 2.146571 7.005595 47 H 10.746966 5.073336 13.203910 3.408825 10.792052 48 H 9.408180 5.900114 11.153546 3.409494 8.755238 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726193 4.945046 6.825799 6.182888 7.027899 34 H 7.074105 6.498779 8.292023 7.805568 8.620823 35 H 6.231100 4.685992 7.171662 5.872416 7.023134 36 H 7.688607 6.364367 8.747759 7.604496 8.716476 37 H 6.514679 5.552910 7.612931 6.804263 7.744573 38 H 6.945527 5.268782 7.798542 6.343963 7.541465 39 H 8.815687 7.029227 9.702188 8.105273 9.391210 40 H 11.151696 10.242962 12.388791 11.574244 12.588355 41 H 11.226538 9.500002 12.161286 10.580469 11.872502 42 H 9.177991 8.508223 10.291307 9.696857 10.532881 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617027 8.136646 10.323286 8.954055 10.023362 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257870 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499026 4.713879 4.530876 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708010 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557134 42 H 11.802738 4.912387 3.586336 2.548795 6.839654 43 H 6.636522 5.146414 4.666350 5.387865 5.922140 44 H 10.998668 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841826 5.922692 7.089265 6.698150 46 H 4.598653 5.572174 4.465159 5.997052 3.825578 47 H 2.674798 8.955085 7.710596 9.129087 8.192162 48 H 2.675887 8.048520 6.678380 8.332640 6.087623 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593359 6.664917 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000838 6.729477 7.468068 9.319553 11.188586 46 H 5.531496 4.937808 4.364771 6.013020 9.487893 47 H 9.734442 8.528144 8.826494 10.758996 13.290942 48 H 7.849080 7.215564 6.434500 8.081292 11.917103 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818811 4.166165 9.291843 0.000000 45 H 11.664047 9.217051 2.261048 10.089212 0.000000 46 H 8.481989 7.961271 4.792173 7.392904 4.297025 47 H 13.211953 11.101069 4.708317 11.248218 2.453834 48 H 10.525194 10.105692 6.344597 8.925471 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797935767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 544. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3133 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 544. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000479 -0.000002381 -0.000001680 2 9 0.000000333 -0.000001738 -0.000000360 3 9 -0.000000189 0.000001086 0.000000238 4 8 -0.000000229 0.000001134 0.000000469 5 7 0.000000095 -0.000000765 0.000002294 6 7 0.000000099 -0.000000196 -0.000001137 7 7 -0.000000158 0.000000312 0.000002919 8 7 0.000000016 -0.000000749 0.000004113 9 7 -0.000000272 0.000001800 -0.000000484 10 6 0.000000006 0.000000062 0.000000150 11 6 0.000000098 -0.000000272 -0.000001216 12 6 0.000000136 -0.000000987 0.000001066 13 6 -0.000000051 0.000000337 0.000000153 14 6 -0.000000069 0.000000811 -0.000002125 15 6 0.000000150 -0.000000837 -0.000001239 16 6 0.000000078 -0.000000603 -0.000000038 17 6 -0.000000302 0.000001516 0.000000408 18 6 0.000000204 -0.000000923 -0.000001264 19 6 0.000000080 -0.000000347 -0.000000060 20 6 -0.000000356 0.000001777 0.000000469 21 6 0.000000138 -0.000001373 0.000003092 22 6 0.000000454 -0.000002133 -0.000001540 23 6 -0.000000164 0.000000850 0.000000172 24 6 0.000000099 -0.000000356 -0.000001120 25 6 -0.000000189 0.000000209 0.000004039 26 6 0.000000237 -0.000001028 -0.000001337 27 6 -0.000000118 0.000000879 -0.000000705 28 6 0.000000152 -0.000000461 -0.000001221 29 6 -0.000000193 0.000001437 -0.000000520 30 6 -0.000000088 0.000000767 -0.000000791 31 6 -0.000000353 0.000001281 -0.000000544 32 1 0.000000229 -0.000001018 -0.000001529 33 1 0.000000158 -0.000001103 0.000001095 34 1 0.000000311 -0.000001878 0.000000778 35 1 -0.000000220 0.000001551 -0.000001852 36 1 -0.000000150 0.000001189 -0.000002111 37 1 0.000000004 0.000000532 -0.000003083 38 1 -0.000000252 0.000001183 0.000001394 39 1 -0.000000420 0.000002234 0.000000612 40 1 0.000000201 -0.000001086 -0.000000262 41 1 -0.000000508 0.000002711 0.000000664 42 1 0.000000304 -0.000002259 0.000002822 43 1 0.000000581 -0.000002894 -0.000001690 44 1 -0.000000323 0.000000936 0.000004716 45 1 0.000000411 -0.000001987 -0.000001641 46 1 -0.000000235 0.000001396 -0.000000534 47 1 0.000000213 -0.000001006 -0.000001356 48 1 -0.000000427 0.000002390 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000112 RMS 0.000000014 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 20 109 DE= -2.36D-11 DEPred=-5.97D-12 R= 3.96D+00 Trust test= 3.96D+00 RLast= 3.42D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00079 0.00242 0.00291 0.00350 0.00516 Eigenvalues --- 0.00563 0.00964 0.01289 0.01479 0.01495 Eigenvalues --- 0.01800 0.01932 0.01966 0.02055 0.02064 Eigenvalues --- 0.02126 0.02135 0.02160 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02224 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02470 Eigenvalues --- 0.02506 0.02687 0.02812 0.02904 0.03878 Eigenvalues --- 0.04801 0.04951 0.05453 0.05599 0.05681 Eigenvalues --- 0.05761 0.05842 0.06266 0.06526 0.06978 Eigenvalues --- 0.07374 0.08161 0.08366 0.09330 0.12320 Eigenvalues --- 0.14386 0.14692 0.15730 0.15971 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16010 0.16013 Eigenvalues --- 0.16045 0.16078 0.16139 0.16810 0.17356 Eigenvalues --- 0.17763 0.18850 0.19933 0.21963 0.22204 Eigenvalues --- 0.22706 0.22805 0.23370 0.23833 0.24105 Eigenvalues --- 0.24289 0.24694 0.24832 0.24901 0.25021 Eigenvalues --- 0.25079 0.25761 0.25823 0.26227 0.26794 Eigenvalues --- 0.27842 0.28378 0.29416 0.29598 0.30883 Eigenvalues --- 0.32576 0.32784 0.34173 0.34435 0.34476 Eigenvalues --- 0.34512 0.34546 0.34824 0.34994 0.35312 Eigenvalues --- 0.35395 0.35425 0.35476 0.35501 0.35535 Eigenvalues --- 0.35571 0.35635 0.35779 0.36028 0.36088 Eigenvalues --- 0.36531 0.41271 0.41977 0.42332 0.42405 Eigenvalues --- 0.42934 0.44162 0.45056 0.45554 0.46359 Eigenvalues --- 0.46697 0.46798 0.47311 0.47470 0.47622 Eigenvalues --- 0.47745 0.48869 0.49441 0.50052 0.52221 Eigenvalues --- 0.53222 0.54105 0.55857 0.56852 0.61246 Eigenvalues --- 0.63564 0.66647 1.26205 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 109 108 107 106 105 104 103 102 101 100 RFO step: Lambda=-2.11459710D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.86684426D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002083 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 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0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000021 0.000004 NO Predicted change in Energy=-2.149182D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720585 2.572127 2 9 0 -3.568668 -1.110787 1.745519 3 9 0 -7.012477 -1.111384 -1.421981 4 8 0 -0.870878 0.268622 -1.268139 5 7 0 -2.116377 2.042200 0.709449 6 7 0 1.546303 -1.023604 0.239132 7 7 0 -1.807977 2.736010 -0.408255 8 7 0 -3.470223 3.763715 0.716445 9 7 0 8.641674 0.969535 -1.663920 10 6 0 -1.557700 -0.217216 -0.142854 11 6 0 -0.888938 -1.569577 0.262742 12 6 0 -1.426307 0.804080 1.011943 13 6 0 -3.036611 -0.461810 -0.473750 14 6 0 -0.805619 -2.526567 -0.929581 15 6 0 0.475065 -1.390091 0.874463 16 6 0 -3.968622 -0.892779 0.471571 17 6 0 -3.517897 -0.263998 -1.770260 18 6 0 2.648260 -0.974213 1.063732 19 6 0 -5.305125 -1.117974 0.185333 20 6 0 -4.850771 -0.476841 -2.109091 21 6 0 -3.108920 2.666776 1.363134 22 6 0 2.400800 -1.320536 2.369780 23 6 0 -5.723944 -0.900684 -1.119198 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650075 3.756349 -0.359991 26 6 0 5.123706 -0.597730 1.256078 27 6 0 4.007695 -0.131734 -0.833816 28 6 0 6.332108 -0.203685 0.705799 29 6 0 5.211373 0.264018 -1.395385 30 6 0 6.383512 0.231330 -0.627069 31 6 0 7.628229 0.638178 -1.199046 32 1 0 -1.532965 -2.012615 1.028650 33 1 0 -0.366512 1.026408 1.160730 34 1 0 -1.844482 0.412608 1.939191 35 1 0 -0.148430 -2.116438 -1.697666 36 1 0 -1.795879 -2.689942 -1.362424 37 1 0 -0.407197 -3.492166 -0.607318 38 1 0 -1.058944 1.225541 -1.330615 39 1 0 -2.811906 0.059095 -2.526915 40 1 0 -5.991245 -1.450693 0.954953 41 1 0 -5.211343 -0.319954 -3.119399 42 1 0 -3.524129 2.297217 2.290465 43 1 0 3.083842 -1.358024 3.206306 44 1 0 -2.663328 4.517485 -1.128068 45 1 0 5.106117 -0.939047 2.285859 46 1 0 3.095977 -0.108446 -1.420063 47 1 0 7.239295 -0.232897 1.299855 48 1 0 5.250628 0.599960 -2.426207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082423 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332890 8.718929 3.128015 4.799539 7 N 5.939307 4.747275 6.551099 2.775889 1.351201 8 N 7.163234 4.982916 6.394296 4.786526 2.190105 9 N 9.353916 12.846963 15.793708 9.546548 11.068836 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303885 16 C 5.228885 1.352935 3.591432 3.737842 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976343 4.400749 5.650312 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824600 6.104844 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144294 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135700 5.195172 6.600187 25 C 7.080886 5.382007 6.622175 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561805 7.725725 27 C 4.975188 8.063050 11.079253 4.914204 6.679215 28 C 6.080283 9.996460 13.543608 7.483483 8.741905 29 C 6.293189 9.425735 12.301014 6.083584 7.828676 30 C 6.768106 10.318737 13.486560 7.282756 8.792817 31 C 8.193123 11.708964 14.746557 8.507419 10.028508 32 H 2.769298 2.339076 6.069832 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416211 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942714 2.528821 5.192426 36 H 4.784361 3.910987 5.450531 3.101229 5.175766 37 H 3.818527 4.604531 7.068347 3.846454 5.940066 38 H 5.212964 4.606489 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871162 3.451585 6.129387 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189220 6.696125 44 H 8.014988 6.383932 7.119385 4.613603 3.130920 45 H 4.437183 8.693293 12.674308 7.057891 7.971029 46 H 4.904183 7.446011 10.158087 3.987631 6.027332 47 H 6.780323 10.852713 14.535926 8.521797 9.646411 48 H 7.116508 9.905046 12.422597 6.238890 8.135426 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611735 10.672035 12.655892 0.000000 10 C 3.229707 2.975671 4.499327 10.380234 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574083 2.427959 3.608926 10.418822 1.547212 13 C 4.671927 3.426351 4.411309 11.825717 1.535088 14 C 3.025942 5.382492 7.026888 10.100164 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313999 4.689488 12.924709 2.578071 17 C 5.500980 3.711998 4.733755 12.222442 2.548138 18 C 1.377212 5.982520 7.746250 6.865803 4.440608 19 C 6.852289 5.237899 5.242121 14.222891 3.868109 20 C 6.836348 4.740659 5.279382 13.577048 3.844191 21 C 6.045939 2.198878 1.323639 12.252352 3.604399 22 C 2.314734 6.472005 7.940531 7.775839 4.816677 23 C 7.397070 5.391269 5.495949 14.497083 4.333354 24 C 2.453501 6.693208 8.587754 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703425 4.126699 26 C 3.743443 7.869692 9.652410 4.833095 6.836885 27 C 2.829329 6.498238 8.573044 4.834835 5.608775 28 C 4.877907 8.726048 10.574784 3.510855 7.935331 29 C 4.214541 7.507093 9.595718 3.512382 6.900781 30 C 5.071859 8.568652 10.553618 2.592162 7.968595 31 C 6.466816 9.698878 11.688187 1.163175 9.285932 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951398 2.731717 4.162122 9.440831 2.159829 34 H 4.055900 3.303034 3.920211 11.101894 2.194045 35 H 2.795996 5.287999 7.172059 9.316131 2.830288 36 H 4.063477 5.509224 6.983896 11.064591 2.767392 37 H 3.259822 6.386861 7.986381 10.144222 3.502097 38 H 3.782865 1.921800 4.055495 9.709718 1.934187 39 H 5.274205 3.558436 4.967592 11.522072 2.707974 40 H 7.583497 6.073430 5.796765 15.061153 4.731064 41 H 7.578959 5.317153 5.866988 13.988826 4.713754 42 H 6.398836 3.228127 2.151990 12.861052 4.013759 43 H 3.358569 7.331852 8.682591 7.747653 5.836286 44 H 7.091819 2.103190 2.149762 11.860782 4.960892 45 H 4.107130 8.280639 9.906191 5.634146 7.129246 46 H 2.447843 5.758771 7.916645 5.654756 4.826987 47 H 5.844700 9.673944 11.445831 3.492344 8.914527 48 H 4.843761 7.645832 9.794838 3.495262 7.227366 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446021 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628695 6.126382 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564974 7.047593 5.331956 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171150 6.702786 8.342754 6.607148 4.731102 27 C 5.219851 5.814719 7.061220 5.377024 4.120819 28 C 7.362437 7.829580 9.446209 7.682278 5.978374 29 C 6.582192 7.081362 8.330994 6.648950 5.506441 30 C 7.544770 8.000480 9.446833 7.705914 6.308196 31 C 8.919257 9.322050 10.745922 9.012104 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744481 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099803 2.874880 3.935835 6.405302 5.620930 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358557 6.879965 8.610877 6.914325 4.862315 46 H 4.565773 5.215210 6.215223 4.616312 3.711690 47 H 8.302439 8.732175 10.430356 8.657480 6.875672 48 H 7.044971 7.512923 8.580080 6.978051 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309855 6.818472 4.531541 4.997271 22 C 6.660008 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172501 25 C 4.903514 4.348007 7.244139 5.577248 5.081566 26 C 9.130878 9.162282 2.511288 10.496555 10.527543 27 C 8.118181 7.584784 2.481637 9.420189 8.956441 28 C 10.326411 10.156629 3.780551 11.684691 11.534947 29 C 9.439069 8.753256 3.761651 10.724053 10.114593 30 C 10.470784 9.979486 4.273669 11.794272 11.353722 31 C 11.816165 11.197158 5.702636 13.125252 12.561723 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619495 5.471715 5.749788 34 H 2.893080 4.125304 4.782722 4.170701 5.120301 35 H 4.560351 3.845792 4.092856 5.579796 4.996955 36 H 3.363651 3.002812 5.346058 4.145051 3.845477 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698922 4.800973 7.092638 4.389425 5.367632 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790820 4.899518 7.948314 6.361015 5.539910 45 H 9.254440 9.554130 2.745158 10.622532 10.893522 46 H 7.355408 6.624965 2.668191 8.612489 7.985066 47 H 11.257838 11.186767 4.656491 12.624897 12.563842 48 H 9.778546 8.835368 4.629256 11.008877 10.163579 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072188 8.852158 0.000000 24 C 7.805586 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631431 7.930224 0.000000 26 C 8.856895 3.029356 11.108790 1.403345 9.055460 27 C 7.956410 3.776029 9.766141 1.402929 7.724480 28 C 9.889623 4.412638 12.213305 2.425529 9.874077 29 C 9.089001 4.958488 11.000635 2.426025 8.664339 30 C 9.999928 5.220286 12.170215 2.803607 9.700659 31 C 11.223473 6.625639 13.440796 4.232593 10.773604 32 H 4.948961 4.213326 4.838795 5.688319 6.037980 33 H 3.201964 3.824652 6.133011 4.641709 3.870379 34 H 2.648002 4.605607 5.111624 6.043715 4.137127 35 H 6.404072 4.865815 5.735768 4.895353 6.522057 36 H 6.152006 5.780722 4.323228 6.395748 6.579452 37 H 7.008178 4.632919 5.936800 5.357815 7.591617 38 H 3.679109 5.669679 5.131057 5.619075 3.143055 39 H 4.692622 7.283771 3.373841 7.427694 4.288524 40 H 5.042615 8.511469 2.162420 9.983783 6.325012 41 H 5.782200 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942565 5.166387 8.195481 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222861 8.493039 1.081409 45 H 9.018880 2.733371 11.352801 2.164892 9.444880 46 H 7.344984 4.039227 8.860539 2.146571 7.005534 47 H 10.746984 5.073336 13.203913 3.408825 10.792072 48 H 9.408128 5.900112 11.153539 3.409494 8.755179 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726204 4.945017 6.825804 6.182860 7.027887 34 H 7.074113 6.498758 8.292027 7.805547 8.620814 35 H 6.231091 4.686007 7.171656 5.872430 7.023138 36 H 7.688600 6.364379 8.747754 7.604509 8.716480 37 H 6.514667 5.552933 7.612924 6.804285 7.744581 38 H 6.945536 5.268760 7.798546 6.343942 7.541458 39 H 8.815690 7.029221 9.702190 8.105268 9.391208 40 H 11.151698 10.242956 12.388791 11.574238 12.588352 41 H 11.226540 9.499998 12.161288 10.580466 11.872501 42 H 9.178002 8.508191 10.291312 9.696823 10.532865 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617041 8.136607 10.323293 8.954013 10.023345 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344768 3.257870 0.000000 34 H 9.981567 2.609183 1.779648 0.000000 35 H 8.265166 3.059497 4.253877 4.743353 0.000000 36 H 9.995844 2.499027 4.713879 4.530877 1.776339 37 H 9.054167 2.476453 4.852335 4.878295 1.774386 38 H 8.708001 4.034412 2.593437 3.459705 3.483186 39 H 10.540161 4.309259 4.529279 4.583338 3.537613 40 H 13.946081 4.494157 6.149471 4.651479 6.451209 41 H 13.017695 5.796712 6.603376 6.120599 5.557136 42 H 11.802720 4.912389 3.586336 2.548796 6.839656 43 H 6.636520 5.146415 4.666352 5.387866 5.922138 44 H 10.998646 6.969316 4.764618 5.189277 7.117450 45 H 4.581839 6.841822 5.922718 7.089286 6.698133 46 H 4.598653 5.572178 4.465111 5.997018 3.825608 47 H 2.674798 8.955083 7.710610 9.129099 8.192152 48 H 2.675887 8.048524 6.678341 8.332610 6.087645 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950462 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418895 7.185358 4.509750 5.359440 4.681569 43 H 6.816083 5.593358 6.664919 8.344933 9.350636 44 H 7.263223 8.337615 3.667693 4.675050 7.143749 45 H 8.000822 6.729451 7.468085 9.319558 11.188590 46 H 5.531519 4.937848 4.364733 6.013009 9.487884 47 H 9.734433 8.528129 8.826505 10.759000 13.290944 48 H 7.849099 7.215597 6.434468 8.081283 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664050 9.217080 2.261053 10.089247 0.000000 46 H 8.481983 7.961221 4.792170 7.392840 4.297024 47 H 13.211956 11.101085 4.708318 11.248239 2.453835 48 H 10.525188 10.105644 6.344594 8.925406 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799944506 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2799. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2799. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 3374 2820. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000488 -0.000002389 -0.000001591 2 9 0.000000303 -0.000001749 -0.000000374 3 9 -0.000000280 0.000001070 0.000000200 4 8 -0.000000204 0.000001115 0.000000486 5 7 -0.000000088 -0.000000743 0.000002527 6 7 0.000000018 -0.000000193 -0.000001118 7 7 -0.000000047 0.000000262 0.000002868 8 7 0.000000060 -0.000000933 0.000004212 9 7 -0.000000327 0.000001781 -0.000000459 10 6 -0.000000096 0.000000032 0.000000140 11 6 0.000000057 -0.000000285 -0.000001223 12 6 0.000000171 -0.000001043 0.000001043 13 6 -0.000000150 0.000000305 0.000000157 14 6 -0.000000092 0.000000823 -0.000002129 15 6 0.000000283 -0.000000784 -0.000001335 16 6 0.000000196 -0.000000525 -0.000000156 17 6 -0.000000198 0.000001506 0.000000547 18 6 0.000000145 -0.000000937 -0.000001294 19 6 0.000000093 -0.000000363 -0.000000024 20 6 -0.000000312 0.000001810 0.000000397 21 6 0.000000173 -0.000001331 0.000002982 22 6 0.000000411 -0.000002158 -0.000001502 23 6 -0.000000137 0.000000834 0.000000277 24 6 0.000000119 -0.000000361 -0.000001076 25 6 -0.000000291 0.000000372 0.000004009 26 6 0.000000331 -0.000001000 -0.000001312 27 6 -0.000000122 0.000000897 -0.000000810 28 6 0.000000099 -0.000000435 -0.000001280 29 6 -0.000000112 0.000001422 -0.000000492 30 6 -0.000000052 0.000000774 -0.000000788 31 6 -0.000000361 0.000001272 -0.000000547 32 1 0.000000265 -0.000001018 -0.000001526 33 1 0.000000182 -0.000001099 0.000001098 34 1 0.000000321 -0.000001854 0.000000757 35 1 -0.000000220 0.000001543 -0.000001854 36 1 -0.000000130 0.000001189 -0.000002102 37 1 0.000000007 0.000000530 -0.000003090 38 1 -0.000000262 0.000001196 0.000001387 39 1 -0.000000438 0.000002241 0.000000598 40 1 0.000000203 -0.000001091 -0.000000254 41 1 -0.000000527 0.000002716 0.000000637 42 1 0.000000353 -0.000002221 0.000002730 43 1 0.000000588 -0.000002896 -0.000001683 44 1 -0.000000318 0.000000945 0.000004709 45 1 0.000000401 -0.000001965 -0.000001626 46 1 -0.000000248 0.000001368 -0.000000544 47 1 0.000000192 -0.000000992 -0.000001334 48 1 -0.000000446 0.000002359 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004709 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000184 RMS 0.000000038 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 20 110 DE= 4.55D-13 DEPred=-2.15D-12 R=-2.12D-01 Trust test=-2.12D-01 RLast= 6.62D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00200 0.00316 0.00346 0.00525 Eigenvalues --- 0.00573 0.00963 0.01305 0.01477 0.01498 Eigenvalues --- 0.01800 0.01933 0.01962 0.02056 0.02065 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02226 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02288 0.02472 Eigenvalues --- 0.02506 0.02685 0.02827 0.02904 0.03886 Eigenvalues --- 0.04833 0.04955 0.05454 0.05600 0.05683 Eigenvalues --- 0.05772 0.05833 0.06270 0.06535 0.06942 Eigenvalues --- 0.07373 0.08166 0.08330 0.09334 0.12380 Eigenvalues --- 0.14603 0.14687 0.15750 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16007 0.16011 0.16013 Eigenvalues --- 0.16059 0.16079 0.16143 0.16828 0.17338 Eigenvalues --- 0.17797 0.18821 0.19881 0.21963 0.22265 Eigenvalues --- 0.22725 0.22930 0.23383 0.23921 0.24123 Eigenvalues --- 0.24355 0.24680 0.24857 0.24898 0.25023 Eigenvalues --- 0.25081 0.25763 0.25823 0.26275 0.26804 Eigenvalues --- 0.27848 0.28398 0.29418 0.29598 0.30942 Eigenvalues --- 0.32611 0.32792 0.34366 0.34436 0.34483 Eigenvalues --- 0.34523 0.34552 0.34828 0.34985 0.35305 Eigenvalues --- 0.35395 0.35425 0.35476 0.35510 0.35537 Eigenvalues --- 0.35572 0.35641 0.35808 0.36032 0.36079 Eigenvalues --- 0.36709 0.41344 0.42111 0.42408 0.42441 Eigenvalues --- 0.42931 0.44381 0.45055 0.45564 0.46371 Eigenvalues --- 0.46695 0.46785 0.47328 0.47483 0.47643 Eigenvalues --- 0.47796 0.48903 0.49443 0.50053 0.52352 Eigenvalues --- 0.53294 0.54139 0.55939 0.56851 0.61342 Eigenvalues --- 0.63619 0.66910 1.26351 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 110 109 108 107 106 105 104 103 102 101 RFO step: Lambda=-2.45404593D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20622 0.79378 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001612 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 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0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 0.00000 2.10997 A73 2.07292 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0.00544 D25 -3.14101 -0.00000 -0.00000 0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 -0.00000 -0.00000 0.00000 -0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 -0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 -0.00000 0.00000 -0.00000 -0.91568 D31 1.25266 0.00000 -0.00000 0.00000 -0.00000 1.25266 D32 -2.98202 -0.00000 -0.00000 0.00000 -0.00000 -2.98202 D33 -2.98591 -0.00000 -0.00000 0.00000 -0.00000 -2.98591 D34 -0.81757 0.00000 -0.00000 0.00000 -0.00000 -0.81757 D35 1.23094 -0.00000 -0.00000 0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 -0.00000 0.00000 -0.00000 1.18052 D37 -2.93432 0.00000 -0.00000 0.00000 -0.00000 -2.93432 D38 -0.88582 -0.00000 -0.00000 0.00000 -0.00000 -0.88582 D39 1.16051 0.00000 0.00000 -0.00000 0.00000 1.16051 D40 -0.92406 -0.00000 0.00000 -0.00000 0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 -0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 -0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 -0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 -0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 -0.00000 0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 -0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 -0.00000 0.00000 1.13228 D48 -3.09425 -0.00000 -0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 -0.00000 -0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 -0.00000 0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 -0.00000 -0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 0.00000 -0.00000 0.00000 -0.00000 -0.98340 D53 2.16437 0.00000 -0.00000 -0.00000 -0.00000 2.16437 D54 1.12674 -0.00000 -0.00000 0.00000 -0.00000 1.12674 D55 -0.97579 -0.00000 -0.00000 0.00000 -0.00000 -0.97580 D56 -3.06491 -0.00000 -0.00000 0.00000 -0.00000 -3.06491 D57 -1.07080 0.00000 -0.00000 0.00000 -0.00000 -1.07080 D58 3.10985 0.00000 -0.00000 0.00000 -0.00000 3.10985 D59 1.02073 0.00000 -0.00000 0.00000 -0.00000 1.02073 D60 -3.11796 -0.00000 -0.00000 0.00000 -0.00000 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0.00310 D79 0.00216 -0.00000 -0.00000 0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 -0.00000 0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D89 -3.05095 -0.00000 -0.00002 -0.00000 -0.00003 -3.05097 D90 0.09124 -0.00000 -0.00002 -0.00000 -0.00003 0.09122 D91 0.09490 -0.00000 -0.00003 -0.00000 -0.00003 0.09487 D92 -3.04610 -0.00000 -0.00003 -0.00000 -0.00003 -3.04612 D93 -3.14155 0.00000 -0.00000 0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 0.00000 3.13802 D101 -3.13678 -0.00000 -0.00000 0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00421 0.00000 -0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D105 3.13762 0.00000 0.00000 -0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000016 0.000004 NO Predicted change in Energy=-1.188534D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720585 2.572124 2 9 0 -3.568668 -1.110793 1.745516 3 9 0 -7.012477 -1.111381 -1.421984 4 8 0 -0.870879 0.268628 -1.268136 5 7 0 -2.116379 2.042199 0.709457 6 7 0 1.546303 -1.023603 0.239130 7 7 0 -1.807980 2.736013 -0.408245 8 7 0 -3.470228 3.763711 0.716457 9 7 0 8.641678 0.969523 -1.663924 10 6 0 -1.557701 -0.217214 -0.142854 11 6 0 -0.888938 -1.569575 0.262738 12 6 0 -1.426309 0.804078 1.011946 13 6 0 -3.036611 -0.461808 -0.473751 14 6 0 -0.805618 -2.526562 -0.929587 15 6 0 0.475066 -1.390090 0.874460 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263992 -1.770260 18 6 0 2.648261 -0.974212 1.063730 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850771 -0.476835 -2.109092 21 6 0 -3.108924 2.666771 1.363143 22 6 0 2.400800 -1.320536 2.369779 23 6 0 -5.723943 -0.900682 -1.119201 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650080 3.756350 -0.359978 26 6 0 5.123702 -0.597702 1.256087 27 6 0 4.007702 -0.131764 -0.833827 28 6 0 6.332105 -0.203660 0.705806 29 6 0 5.211381 0.263985 -1.395396 30 6 0 6.383514 0.231324 -0.627071 31 6 0 7.628232 0.638169 -1.199049 32 1 0 -1.532964 -2.012616 1.028646 33 1 0 -0.366514 1.026407 1.160735 34 1 0 -1.844483 0.412603 1.939193 35 1 0 -0.148430 -2.116431 -1.697672 36 1 0 -1.795878 -2.689937 -1.362431 37 1 0 -0.407195 -3.492162 -0.607328 38 1 0 -1.058945 1.225547 -1.330610 39 1 0 -2.811906 0.059104 -2.526914 40 1 0 -5.991245 -1.450698 0.954948 41 1 0 -5.211342 -0.319945 -3.119400 42 1 0 -3.524134 2.297209 2.290472 43 1 0 3.083841 -1.358026 3.206304 44 1 0 -2.663333 4.517489 -1.128052 45 1 0 5.106108 -0.938992 2.285875 46 1 0 3.095988 -0.108496 -1.420081 47 1 0 7.239288 -0.232849 1.299870 48 1 0 5.250640 0.599903 -2.426226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082419 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128016 4.799541 7 N 5.939304 4.747275 6.551099 2.775889 1.351201 8 N 7.163230 4.982915 6.394293 4.786526 2.190105 9 N 9.353917 12.846966 15.793709 9.546551 11.068846 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965235 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144293 5.871078 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135701 5.195173 6.600191 25 C 7.080883 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721244 12.438760 6.561800 7.725714 27 C 4.975189 8.063056 11.079256 4.914213 6.679237 28 C 6.080284 9.996458 13.543608 7.483480 8.741898 29 C 6.293189 9.425741 12.301017 6.083592 7.828698 30 C 6.768107 10.318739 13.486561 7.282759 8.792825 31 C 8.193123 11.708967 14.746558 8.507422 10.028517 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942713 2.528821 5.192427 36 H 4.784362 3.910986 5.450531 3.101229 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871159 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189219 6.696124 44 H 8.014985 6.383931 7.119384 4.613603 3.130920 45 H 4.437184 8.693287 12.674306 7.057884 7.971005 46 H 4.904183 7.446021 10.158092 3.987648 6.027370 47 H 6.780323 10.852709 14.535924 8.521792 9.646395 48 H 7.116509 9.905055 12.422602 6.238903 8.135460 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672046 12.655906 0.000000 10 C 3.229708 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426351 4.411307 11.825719 1.535088 14 C 3.025941 5.382492 7.026888 10.100161 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924711 2.578071 17 C 5.500980 3.711998 4.733753 12.222444 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222893 3.868109 20 C 6.836349 4.740659 5.279380 13.577050 3.844191 21 C 6.045941 2.198878 1.323639 12.252364 3.604398 22 C 2.314734 6.472003 7.940529 7.775840 4.816676 23 C 7.397071 5.391268 5.495946 14.497084 4.333354 24 C 2.453501 6.693211 8.587758 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703438 4.126699 26 C 3.743444 7.869680 9.652396 4.833095 6.836881 27 C 2.829328 6.498263 8.573071 4.834835 5.608783 28 C 4.877908 8.726040 10.574776 3.510855 7.935328 29 C 4.214540 7.507117 9.595746 3.512382 6.900788 30 C 5.071859 8.568660 10.553628 2.592162 7.968598 31 C 6.466815 9.698888 11.688199 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440839 2.159829 34 H 4.055902 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.287999 7.172059 9.316128 2.830288 36 H 4.063477 5.509224 6.983895 11.064588 2.767392 37 H 3.259820 6.386861 7.986380 10.144216 3.502097 38 H 3.782867 1.921800 4.055495 9.709724 1.934187 39 H 5.274206 3.558436 4.967590 11.522074 2.707974 40 H 7.583498 6.073430 5.796763 15.061155 4.731064 41 H 7.578960 5.317152 5.866985 13.988827 4.713754 42 H 6.398838 3.228127 2.151990 12.861064 4.013758 43 H 3.358569 7.331851 8.682590 7.747655 5.836285 44 H 7.091821 2.103190 2.149761 11.860796 4.960892 45 H 4.107132 8.280614 9.906162 5.634145 7.129238 46 H 2.447841 5.758815 7.916690 5.654756 4.827002 47 H 5.844701 9.673926 11.445811 3.492344 8.914522 48 H 4.843760 7.645870 9.794881 3.495262 7.227377 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702778 8.342751 6.607155 4.731102 27 C 5.219850 5.814736 7.061226 5.377013 4.120818 28 C 7.362438 7.829575 9.446207 7.682283 5.978375 29 C 6.582191 7.081378 8.331000 6.648940 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919257 9.322057 10.745924 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358560 6.879946 8.610872 6.914339 4.862318 46 H 4.565771 5.215239 6.215234 4.616292 3.711689 47 H 8.302441 8.732164 10.430352 8.657488 6.875673 48 H 7.044969 7.512947 8.580089 6.978035 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818473 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012123 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903513 4.348006 7.244141 5.577247 5.081564 26 C 9.130876 9.162280 2.511288 10.496553 10.527542 27 C 8.118186 7.584789 2.481637 9.420193 8.956445 28 C 10.326409 10.156628 3.780551 11.684690 11.534946 29 C 9.439074 8.753261 3.761651 10.724057 10.114597 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125254 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471715 5.749788 34 H 2.893081 4.125305 4.782723 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092640 4.389423 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948315 6.361014 5.539909 45 H 9.254435 9.554126 2.745158 10.622528 10.893519 46 H 7.355417 6.624974 2.668190 8.612496 7.985072 47 H 11.257834 11.186764 4.656491 12.624894 12.563839 48 H 9.778554 8.835375 4.629256 11.008884 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805590 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631430 7.930228 0.000000 26 C 8.856883 3.029355 11.108789 1.403345 9.055447 27 C 7.956434 3.776030 9.766145 1.402929 7.724508 28 C 9.889615 4.412638 12.213304 2.425529 9.874068 29 C 9.089026 4.958489 11.000638 2.426025 8.664367 30 C 9.999937 5.220287 12.170216 2.803607 9.700668 31 C 11.223483 6.625640 13.440797 4.232593 10.773616 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641712 3.870379 34 H 2.648002 4.605605 5.111624 6.043717 4.137127 35 H 6.404071 4.865817 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395748 6.579452 37 H 7.008177 4.632921 5.936800 5.357814 7.591617 38 H 3.679109 5.669678 5.131057 5.619077 3.143056 39 H 4.692620 7.283770 3.373841 7.427695 4.288523 40 H 5.042613 8.511469 2.162420 9.983784 6.325011 41 H 5.782198 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166385 8.195484 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470719 44 H 3.135245 8.483089 6.222860 8.493043 1.081409 45 H 9.018854 2.733370 11.352798 2.164892 9.444852 46 H 7.345024 4.039228 8.860546 2.146571 7.005580 47 H 10.746967 5.073336 13.203911 3.408825 10.792052 48 H 9.408165 5.900114 11.153545 3.409494 8.755222 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726193 4.945038 6.825798 6.182879 7.027893 34 H 7.074104 6.498773 8.292021 7.805561 8.620819 35 H 6.231099 4.685996 7.171661 5.872420 7.023135 36 H 7.688606 6.364370 8.747759 7.604500 8.716477 37 H 6.514678 5.552917 7.612931 6.804269 7.744576 38 H 6.945528 5.268776 7.798541 6.343957 7.541462 39 H 8.815688 7.029226 9.702188 8.105272 9.391210 40 H 11.151696 10.242960 12.388790 11.574242 12.588354 41 H 11.226538 9.500001 12.161287 10.580469 11.872502 42 H 9.177991 8.508214 10.291305 9.696847 10.532874 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617027 8.136635 10.323284 8.954043 10.023355 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530877 1.776339 37 H 9.054162 2.476453 4.852336 4.878295 1.774386 38 H 8.708007 4.034412 2.593437 3.459705 3.483186 39 H 10.540163 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451208 41 H 13.017696 5.796713 6.603376 6.120599 5.557136 42 H 11.802730 4.912388 3.586336 2.548796 6.839655 43 H 6.636522 5.146414 4.666351 5.387865 5.922139 44 H 10.998659 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841826 5.922696 7.089268 6.698147 46 H 4.598652 5.572175 4.465146 5.997043 3.825585 47 H 2.674798 8.955084 7.710597 9.129088 8.192161 48 H 2.675887 8.048521 6.678369 8.332632 6.087628 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664918 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000835 6.729473 7.468071 9.319554 11.188586 46 H 5.531502 4.937818 4.364762 6.013017 9.487891 47 H 9.734441 8.528142 8.826495 10.758997 13.290941 48 H 7.849085 7.215572 6.434491 8.081291 11.917101 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818812 4.166165 9.291843 0.000000 45 H 11.664047 9.217054 2.261049 10.089218 0.000000 46 H 8.481988 7.961258 4.792172 7.392889 4.297025 47 H 13.211953 11.101069 4.708317 11.248219 2.453834 48 H 10.525193 10.105679 6.344597 8.925453 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798872492 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2318 1695. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000484 -0.000002370 -0.000001654 2 9 0.000000332 -0.000001748 -0.000000335 3 9 -0.000000180 0.000001087 0.000000236 4 8 -0.000000227 0.000001131 0.000000475 5 7 0.000000103 -0.000000724 0.000002247 6 7 0.000000072 -0.000000190 -0.000001133 7 7 -0.000000189 0.000000319 0.000002949 8 7 -0.000000020 -0.000000741 0.000004134 9 7 -0.000000289 0.000001793 -0.000000477 10 6 0.000000014 0.000000080 0.000000144 11 6 0.000000115 -0.000000296 -0.000001220 12 6 0.000000143 -0.000000990 0.000001073 13 6 -0.000000036 0.000000333 0.000000157 14 6 -0.000000078 0.000000816 -0.000002124 15 6 0.000000165 -0.000000821 -0.000001264 16 6 0.000000081 -0.000000588 -0.000000051 17 6 -0.000000319 0.000001516 0.000000386 18 6 0.000000234 -0.000000923 -0.000001249 19 6 0.000000046 -0.000000352 -0.000000086 20 6 -0.000000348 0.000001780 0.000000474 21 6 0.000000139 -0.000001402 0.000003110 22 6 0.000000436 -0.000002141 -0.000001551 23 6 -0.000000157 0.000000847 0.000000191 24 6 0.000000090 -0.000000360 -0.000001115 25 6 -0.000000123 0.000000175 0.000004002 26 6 0.000000227 -0.000001032 -0.000001325 27 6 -0.000000130 0.000000880 -0.000000711 28 6 0.000000132 -0.000000476 -0.000001188 29 6 -0.000000232 0.000001436 -0.000000533 30 6 -0.000000083 0.000000769 -0.000000793 31 6 -0.000000276 0.000001305 -0.000000578 32 1 0.000000231 -0.000001021 -0.000001525 33 1 0.000000158 -0.000001110 0.000001094 34 1 0.000000309 -0.000001877 0.000000779 35 1 -0.000000219 0.000001550 -0.000001855 36 1 -0.000000150 0.000001188 -0.000002111 37 1 0.000000005 0.000000532 -0.000003085 38 1 -0.000000261 0.000001176 0.000001400 39 1 -0.000000421 0.000002236 0.000000613 40 1 0.000000209 -0.000001086 -0.000000255 41 1 -0.000000506 0.000002711 0.000000667 42 1 0.000000302 -0.000002255 0.000002825 43 1 0.000000579 -0.000002897 -0.000001695 44 1 -0.000000332 0.000000950 0.000004716 45 1 0.000000413 -0.000001988 -0.000001643 46 1 -0.000000235 0.000001396 -0.000000535 47 1 0.000000223 -0.000001010 -0.000001345 48 1 -0.000000430 0.000002392 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000045 RMS 0.000000011 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= 6.82D-12 DEPred=-1.19D-11 R=-5.74D-01 Trust test=-5.74D-01 RLast= 5.31D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00082 0.00239 0.00291 0.00347 0.00516 Eigenvalues --- 0.00564 0.00963 0.01277 0.01480 0.01495 Eigenvalues --- 0.01801 0.01923 0.01964 0.02055 0.02064 Eigenvalues --- 0.02126 0.02135 0.02159 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02224 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02288 0.02470 Eigenvalues --- 0.02506 0.02684 0.02814 0.02904 0.03880 Eigenvalues --- 0.04790 0.04956 0.05454 0.05599 0.05682 Eigenvalues --- 0.05770 0.05837 0.06273 0.06505 0.06927 Eigenvalues --- 0.07371 0.08170 0.08313 0.09329 0.12282 Eigenvalues --- 0.14409 0.14682 0.15715 0.15971 0.16001 Eigenvalues --- 0.16003 0.16004 0.16008 0.16011 0.16013 Eigenvalues --- 0.16057 0.16081 0.16140 0.16830 0.17360 Eigenvalues --- 0.17747 0.18799 0.20014 0.21962 0.22201 Eigenvalues --- 0.22715 0.22793 0.23371 0.23835 0.24120 Eigenvalues --- 0.24292 0.24678 0.24840 0.24904 0.25026 Eigenvalues --- 0.25080 0.25761 0.25821 0.26225 0.26806 Eigenvalues --- 0.27829 0.28378 0.29440 0.29601 0.30940 Eigenvalues --- 0.32592 0.32790 0.34099 0.34436 0.34477 Eigenvalues --- 0.34510 0.34547 0.34827 0.34982 0.35316 Eigenvalues --- 0.35394 0.35425 0.35476 0.35512 0.35534 Eigenvalues --- 0.35569 0.35633 0.35775 0.36031 0.36107 Eigenvalues --- 0.36506 0.41346 0.42118 0.42350 0.42415 Eigenvalues --- 0.42931 0.44080 0.45070 0.45564 0.46364 Eigenvalues --- 0.46692 0.46778 0.47306 0.47481 0.47622 Eigenvalues --- 0.47755 0.48867 0.49448 0.50001 0.52228 Eigenvalues --- 0.53208 0.54098 0.55856 0.56843 0.61298 Eigenvalues --- 0.63582 0.66647 1.26348 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 111 110 109 108 107 106 105 104 103 102 RFO step: Lambda=-1.85433520D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78859 0.21141 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 0.00000 -0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 -0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000021 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-6.235499D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572125 2 9 0 -3.568668 -1.110792 1.745516 3 9 0 -7.012476 -1.111383 -1.421986 4 8 0 -0.870878 0.268628 -1.268136 5 7 0 -2.116380 2.042199 0.709456 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807981 2.736013 -0.408245 8 7 0 -3.470230 3.763711 0.716455 9 7 0 8.641678 0.969521 -1.663925 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569575 0.262740 12 6 0 -1.426310 0.804079 1.011947 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526562 -0.929585 15 6 0 0.475066 -1.390089 0.874461 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517896 -0.263993 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185329 20 6 0 -4.850770 -0.476836 -2.109093 21 6 0 -3.108926 2.666771 1.363141 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900683 -1.119202 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650081 3.756350 -0.359980 26 6 0 5.123703 -0.597708 1.256085 27 6 0 4.007701 -0.131759 -0.833825 28 6 0 6.332106 -0.203666 0.705804 29 6 0 5.211380 0.263990 -1.395394 30 6 0 6.383515 0.231323 -0.627072 31 6 0 7.628232 0.638167 -1.199050 32 1 0 -1.532964 -2.012616 1.028647 33 1 0 -0.366515 1.026408 1.160735 34 1 0 -1.844484 0.412604 1.939194 35 1 0 -0.148429 -2.116431 -1.697670 36 1 0 -1.795877 -2.689937 -1.362429 37 1 0 -0.407194 -3.492161 -0.607326 38 1 0 -1.058945 1.225547 -1.330609 39 1 0 -2.811905 0.059103 -2.526914 40 1 0 -5.991245 -1.450698 0.954947 41 1 0 -5.211341 -0.319946 -3.119401 42 1 0 -3.524136 2.297209 2.290470 43 1 0 3.083842 -1.358023 3.206305 44 1 0 -2.663334 4.517489 -1.128054 45 1 0 5.106111 -0.939003 2.285872 46 1 0 3.095986 -0.108487 -1.420078 47 1 0 7.239290 -0.232860 1.299865 48 1 0 5.250639 0.599913 -2.426223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082419 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939303 4.747275 6.551099 2.775889 1.351201 8 N 7.163230 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846966 15.793708 9.546550 11.068848 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965235 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135700 5.195173 6.600192 25 C 7.080883 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721245 12.438761 6.561801 7.725718 27 C 4.975189 8.063056 11.079255 4.914211 6.679235 28 C 6.080284 9.996460 13.543608 7.483481 8.741902 29 C 6.293189 9.425741 12.301016 6.083591 7.828697 30 C 6.768107 10.318740 13.486560 7.282759 8.792826 31 C 8.193123 11.708967 14.746558 8.507421 10.028518 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283205 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942712 2.528821 5.192427 36 H 4.784362 3.910985 5.450530 3.101230 5.175766 37 H 3.818530 4.604531 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871159 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014984 6.383931 7.119384 4.613603 3.130920 45 H 4.437184 8.693290 12.674307 7.057885 7.971012 46 H 4.904183 7.446020 10.158091 3.987645 6.027365 47 H 6.780323 10.852711 14.535925 8.521793 9.646401 48 H 7.116509 9.905054 12.422600 6.238901 8.135456 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672047 12.655908 0.000000 10 C 3.229709 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418831 1.547212 13 C 4.671928 3.426351 4.411307 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.313999 4.689486 12.924712 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222893 3.868109 20 C 6.836348 4.740659 5.279379 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252366 3.604398 22 C 2.314734 6.472003 7.940530 7.775839 4.816676 23 C 7.397071 5.391268 5.495946 14.497084 4.333354 24 C 2.453501 6.693212 8.587760 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703440 4.126699 26 C 3.743443 7.869684 9.652402 4.833095 6.836882 27 C 2.829328 6.498260 8.573069 4.834835 5.608782 28 C 4.877908 8.726043 10.574781 3.510855 7.935330 29 C 4.214541 7.507115 9.595744 3.512382 6.900787 30 C 5.071859 8.568661 10.553630 2.592162 7.968598 31 C 6.466815 9.698889 11.688202 1.163175 9.285935 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440841 2.159829 34 H 4.055903 3.303034 3.920211 11.101902 2.194045 35 H 2.795996 5.287999 7.172058 9.316127 2.830288 36 H 4.063476 5.509224 6.983895 11.064588 2.767392 37 H 3.259820 6.386861 7.986380 10.144215 3.502097 38 H 3.782867 1.921800 4.055495 9.709724 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073430 5.796763 15.061155 4.731064 41 H 7.578959 5.317153 5.866985 13.988826 4.713754 42 H 6.398839 3.228127 2.151990 12.861066 4.013758 43 H 3.358569 7.331851 8.682590 7.747654 5.836285 44 H 7.091822 2.103190 2.149761 11.860798 4.960892 45 H 4.107132 8.280620 9.906170 5.634145 7.129240 46 H 2.447841 5.758808 7.916684 5.654755 4.827000 47 H 5.844701 9.673932 11.445819 3.492344 8.914524 48 H 4.843760 7.645866 9.794876 3.495262 7.227376 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702781 8.342752 6.607153 4.731102 27 C 5.219850 5.814734 7.061225 5.377014 4.120818 28 C 7.362437 7.829578 9.446208 7.682281 5.978374 29 C 6.582191 7.081378 8.330999 6.648941 5.506441 30 C 7.544770 8.000487 9.446835 7.705911 6.308196 31 C 8.919256 9.322058 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358560 6.879952 8.610873 6.914336 4.862317 46 H 4.565771 5.215235 6.215232 4.616295 3.711689 47 H 8.302440 8.732168 10.430353 8.657485 6.875672 48 H 7.044969 7.512945 8.580087 6.978037 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997269 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348005 7.244141 5.577247 5.081564 26 C 9.130877 9.162280 2.511288 10.496554 10.527542 27 C 8.118186 7.584788 2.481637 9.420192 8.956444 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439074 8.753260 3.761651 10.724057 10.114595 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125254 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170701 5.120301 35 H 4.560350 3.845790 4.092857 5.579794 4.996953 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389422 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254437 9.554127 2.745158 10.622530 10.893520 46 H 7.355415 6.624972 2.668191 8.612495 7.985070 47 H 11.257836 11.186765 4.656491 12.624895 12.563840 48 H 9.778553 8.835374 4.629256 11.008883 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805592 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631430 7.930229 0.000000 26 C 8.856888 3.029356 11.108789 1.403345 9.055451 27 C 7.956432 3.776030 9.766144 1.402929 7.724505 28 C 9.889621 4.412638 12.213304 2.425529 9.874072 29 C 9.089024 4.958489 11.000637 2.426025 8.664365 30 C 9.999939 5.220287 12.170216 2.803607 9.700670 31 C 11.223486 6.625640 13.440797 4.232593 10.773617 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641714 3.870379 34 H 2.648002 4.605606 5.111624 6.043719 4.137127 35 H 6.404071 4.865816 5.735766 4.895352 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288522 40 H 5.042613 8.511470 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846249 5.548932 42 H 1.081164 6.942566 5.166384 8.195487 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222860 8.493044 1.081409 45 H 9.018862 2.733370 11.352799 2.164892 9.444860 46 H 7.345019 4.039228 8.860544 2.146571 7.005573 47 H 10.746974 5.073336 13.203911 3.408825 10.792059 48 H 9.408162 5.900113 11.153543 3.409494 8.755217 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076872 7.519647 8.393289 33 H 5.726198 4.945036 6.825802 6.182879 7.027895 34 H 7.074108 6.498772 8.292025 7.805561 8.620821 35 H 6.231097 4.685997 7.171659 5.872421 7.023135 36 H 7.688604 6.364371 8.747757 7.604501 8.716477 37 H 6.514674 5.552918 7.612928 6.804271 7.744575 38 H 6.945530 5.268774 7.798543 6.343955 7.541462 39 H 8.815688 7.029225 9.702188 8.105271 9.391209 40 H 11.151697 10.242960 12.388791 11.574242 12.588354 41 H 11.226538 9.500000 12.161286 10.580467 11.872501 42 H 9.177997 8.508212 10.291310 9.696846 10.532876 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617032 8.136632 10.323289 8.954040 10.023356 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344777 3.257870 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499026 4.713879 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708007 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796714 6.603376 6.120599 5.557135 42 H 11.802733 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146414 4.666351 5.387866 5.922139 44 H 10.998660 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841825 5.922702 7.089274 6.698144 46 H 4.598652 5.572175 4.465142 5.997040 3.825589 47 H 2.674798 8.955084 7.710602 9.129092 8.192158 48 H 2.675887 8.048521 6.678367 8.332630 6.087631 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000832 6.729468 7.468074 9.319554 11.188588 46 H 5.531504 4.937822 4.364757 6.013015 9.487889 47 H 9.734439 8.528138 8.826498 10.758997 13.290943 48 H 7.849087 7.215575 6.434488 8.081289 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818812 4.166165 9.291843 0.000000 45 H 11.664048 9.217063 2.261050 10.089225 0.000000 46 H 8.481986 7.961254 4.792172 7.392881 4.297025 47 H 13.211953 11.101076 4.708318 11.248226 2.453834 48 H 10.525191 10.105676 6.344596 8.925447 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798775008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3. Iteration 1 A*A^-1 deviation from orthogonality is 3.82D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 3374 2820. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000002371 -0.000001708 2 9 0.000000356 -0.000001753 -0.000000293 3 9 -0.000000118 0.000001099 0.000000257 4 8 -0.000000242 0.000001145 0.000000468 5 7 0.000000226 -0.000000687 0.000002050 6 7 0.000000062 -0.000000187 -0.000001159 7 7 -0.000000293 0.000000353 0.000003034 8 7 -0.000000098 -0.000000600 0.000004118 9 7 -0.000000238 0.000001811 -0.000000499 10 6 0.000000080 0.000000097 0.000000155 11 6 0.000000146 -0.000000285 -0.000001210 12 6 0.000000123 -0.000000968 0.000001097 13 6 0.000000039 0.000000350 0.000000152 14 6 -0.000000067 0.000000809 -0.000002120 15 6 0.000000094 -0.000000850 -0.000001219 16 6 0.000000005 -0.000000622 -0.000000008 17 6 -0.000000399 0.000001523 0.000000285 18 6 0.000000305 -0.000000916 -0.000001190 19 6 0.000000002 -0.000000347 -0.000000137 20 6 -0.000000373 0.000001762 0.000000528 21 6 0.000000133 -0.000001477 0.000003191 22 6 0.000000426 -0.000002141 -0.000001560 23 6 -0.000000158 0.000000857 0.000000149 24 6 0.000000071 -0.000000355 -0.000001145 25 6 0.000000017 0.000000024 0.000003955 26 6 0.000000231 -0.000001014 -0.000001319 27 6 -0.000000097 0.000000868 -0.000000720 28 6 0.000000152 -0.000000425 -0.000001265 29 6 -0.000000161 0.000001411 -0.000000489 30 6 -0.000000024 0.000000792 -0.000000836 31 6 -0.000000476 0.000001239 -0.000000485 32 1 0.000000217 -0.000001020 -0.000001526 33 1 0.000000139 -0.000001118 0.000001091 34 1 0.000000304 -0.000001889 0.000000792 35 1 -0.000000218 0.000001554 -0.000001858 36 1 -0.000000162 0.000001188 -0.000002115 37 1 0.000000002 0.000000535 -0.000003085 38 1 -0.000000256 0.000001168 0.000001402 39 1 -0.000000410 0.000002235 0.000000623 40 1 0.000000219 -0.000001085 -0.000000253 41 1 -0.000000493 0.000002711 0.000000685 42 1 0.000000271 -0.000002266 0.000002877 43 1 0.000000580 -0.000002895 -0.000001699 44 1 -0.000000348 0.000000963 0.000004722 45 1 0.000000408 -0.000001970 -0.000001630 46 1 -0.000000233 0.000001377 -0.000000540 47 1 0.000000201 -0.000000993 -0.000001337 48 1 -0.000000436 0.000002367 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004722 RMS 0.000001282 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 0.000000038 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 Trust test= 0.00D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00068 0.00214 0.00319 0.00349 0.00528 Eigenvalues --- 0.00572 0.00964 0.01313 0.01479 0.01498 Eigenvalues --- 0.01800 0.01933 0.01961 0.02057 0.02065 Eigenvalues --- 0.02126 0.02135 0.02161 0.02165 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02226 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02472 Eigenvalues --- 0.02506 0.02689 0.02830 0.02903 0.03883 Eigenvalues --- 0.04811 0.04954 0.05452 0.05600 0.05683 Eigenvalues --- 0.05769 0.05832 0.06265 0.06515 0.06951 Eigenvalues --- 0.07373 0.08183 0.08307 0.09332 0.12379 Eigenvalues --- 0.14601 0.14682 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16010 0.16012 Eigenvalues --- 0.16048 0.16080 0.16141 0.16820 0.17334 Eigenvalues --- 0.17795 0.18826 0.19894 0.21962 0.22239 Eigenvalues --- 0.22723 0.22875 0.23386 0.23891 0.24118 Eigenvalues --- 0.24330 0.24681 0.24831 0.24899 0.25016 Eigenvalues --- 0.25079 0.25762 0.25822 0.26267 0.26793 Eigenvalues --- 0.27837 0.28421 0.29419 0.29588 0.30975 Eigenvalues --- 0.32598 0.32781 0.34353 0.34436 0.34476 Eigenvalues --- 0.34511 0.34564 0.34827 0.34981 0.35311 Eigenvalues --- 0.35393 0.35426 0.35480 0.35509 0.35535 Eigenvalues --- 0.35567 0.35629 0.35768 0.36033 0.36084 Eigenvalues --- 0.36630 0.41372 0.42132 0.42405 0.42490 Eigenvalues --- 0.42955 0.44049 0.45131 0.45564 0.46379 Eigenvalues --- 0.46696 0.46793 0.47311 0.47485 0.47633 Eigenvalues --- 0.47754 0.48842 0.49453 0.50005 0.52350 Eigenvalues --- 0.53209 0.54153 0.55923 0.56859 0.61262 Eigenvalues --- 0.63585 0.66919 1.26352 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 112 111 110 109 108 107 106 105 104 103 RFO step: Lambda=-1.76520416D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25696 0.74304 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -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 0.000018 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-1.668318D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720586 2.572124 2 9 0 -3.568668 -1.110793 1.745516 3 9 0 -7.012477 -1.111381 -1.421984 4 8 0 -0.870879 0.268627 -1.268136 5 7 0 -2.116379 2.042199 0.709456 6 7 0 1.546303 -1.023603 0.239131 7 7 0 -1.807979 2.736012 -0.408246 8 7 0 -3.470227 3.763712 0.716455 9 7 0 8.641676 0.969526 -1.663924 10 6 0 -1.557701 -0.217214 -0.142854 11 6 0 -0.888938 -1.569576 0.262739 12 6 0 -1.426309 0.804078 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526563 -0.929587 15 6 0 0.475066 -1.390091 0.874461 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263992 -1.770260 18 6 0 2.648260 -0.974212 1.063730 19 6 0 -5.305125 -1.117975 0.185330 20 6 0 -4.850771 -0.476835 -2.109092 21 6 0 -3.108923 2.666772 1.363142 22 6 0 2.400800 -1.320537 2.369779 23 6 0 -5.723943 -0.900681 -1.119200 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650078 3.756350 -0.359980 26 6 0 5.123702 -0.597703 1.256086 27 6 0 4.007701 -0.131762 -0.833826 28 6 0 6.332105 -0.203661 0.705806 29 6 0 5.211380 0.263988 -1.395395 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628231 0.638171 -1.199049 32 1 0 -1.532964 -2.012617 1.028646 33 1 0 -0.366514 1.026406 1.160735 34 1 0 -1.844484 0.412604 1.939193 35 1 0 -0.148430 -2.116432 -1.697671 36 1 0 -1.795878 -2.689938 -1.362430 37 1 0 -0.407195 -3.492163 -0.607327 38 1 0 -1.058945 1.225546 -1.330610 39 1 0 -2.811906 0.059103 -2.526914 40 1 0 -5.991245 -1.450697 0.954948 41 1 0 -5.211342 -0.319945 -3.119400 42 1 0 -3.524133 2.297210 2.290471 43 1 0 3.083842 -1.358028 3.206304 44 1 0 -2.663331 4.517489 -1.128054 45 1 0 5.106109 -0.938995 2.285874 46 1 0 3.095987 -0.108494 -1.420080 47 1 0 7.239288 -0.232851 1.299869 48 1 0 5.250639 0.599907 -2.426225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799540 7 N 5.939304 4.747275 6.551099 2.775889 1.351201 8 N 7.163231 4.982916 6.394293 4.786526 2.190105 9 N 9.353917 12.846965 15.793708 9.546549 11.068844 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737842 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824600 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144293 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195172 6.600190 25 C 7.080884 5.382007 6.622174 4.019267 2.089699 26 C 4.705557 8.721244 12.438760 6.561800 7.725714 27 C 4.975189 8.063056 11.079255 4.914211 6.679235 28 C 6.080284 9.996458 13.543607 7.483480 8.741897 29 C 6.293189 9.425740 12.301017 6.083591 7.828695 30 C 6.768107 10.318739 13.486560 7.282758 8.792823 31 C 8.193123 11.708966 14.746558 8.507420 10.028515 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942713 2.528821 5.192426 36 H 4.784362 3.910986 5.450531 3.101229 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755335 5.460646 42 H 5.871160 3.451585 6.129385 4.880430 2.132232 43 H 2.447697 6.815490 11.109345 6.189220 6.696124 44 H 8.014985 6.383932 7.119384 4.613603 3.130920 45 H 4.437184 8.693288 12.674307 7.057884 7.971006 46 H 4.904183 7.446020 10.158091 3.987647 6.027367 47 H 6.780323 10.852709 14.535924 8.521791 9.646395 48 H 7.116509 9.905054 12.422601 6.238901 8.135456 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672043 12.655903 0.000000 10 C 3.229708 2.975671 4.499327 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427959 3.608926 10.418828 1.547212 13 C 4.671928 3.426351 4.411308 11.825718 1.535088 14 C 3.025941 5.382492 7.026888 10.100161 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521372 4.314000 4.689487 12.924711 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982520 7.746251 6.865803 4.440608 19 C 6.852290 5.237899 5.242119 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045941 2.198878 1.323639 12.252361 3.604399 22 C 2.314734 6.472003 7.940530 7.775840 4.816676 23 C 7.397071 5.391268 5.495947 14.497083 4.333354 24 C 2.453501 6.693210 8.587757 5.395767 5.548771 25 C 6.388779 1.323839 1.353296 11.703434 4.126699 26 C 3.743444 7.869680 9.652396 4.833095 6.836881 27 C 2.829328 6.498260 8.573068 4.834835 5.608782 28 C 4.877908 8.726038 10.574774 3.510855 7.935328 29 C 4.214540 7.507114 9.595742 3.512382 6.900787 30 C 5.071859 8.568657 10.553625 2.592162 7.968597 31 C 6.466815 9.698885 11.688196 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440838 2.159829 34 H 4.055902 3.303034 3.920211 11.101899 2.194045 35 H 2.795996 5.287999 7.172059 9.316128 2.830288 36 H 4.063477 5.509224 6.983896 11.064588 2.767392 37 H 3.259821 6.386861 7.986381 10.144217 3.502097 38 H 3.782866 1.921800 4.055495 9.709722 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073430 5.796764 15.061154 4.731064 41 H 7.578960 5.317152 5.866985 13.988826 4.713754 42 H 6.398838 3.228127 2.151990 12.861061 4.013758 43 H 3.358569 7.331851 8.682590 7.747655 5.836286 44 H 7.091820 2.103190 2.149761 11.860792 4.960892 45 H 4.107132 8.280614 9.906162 5.634145 7.129238 46 H 2.447841 5.758810 7.916686 5.654755 4.827000 47 H 5.844701 9.673926 11.445811 3.492344 8.914522 48 H 4.843760 7.645866 9.794876 3.495262 7.227376 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146236 26 C 6.171151 6.702778 8.342751 6.607155 4.731102 27 C 5.219850 5.814734 7.061226 5.377014 4.120818 28 C 7.362437 7.829574 9.446207 7.682283 5.978375 29 C 6.582191 7.081377 8.330999 6.648941 5.506441 30 C 7.544770 8.000484 9.446834 7.705912 6.308196 31 C 8.919256 9.322055 10.745923 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935834 6.405301 5.620931 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358560 6.879947 8.610872 6.914338 4.862318 46 H 4.565771 5.215237 6.215233 4.616293 3.711689 47 H 8.302441 8.732164 10.430352 8.657488 6.875673 48 H 7.044969 7.512944 8.580087 6.978036 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818473 4.531540 4.997269 22 C 6.660008 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244140 5.577247 5.081564 26 C 9.130876 9.162279 2.511288 10.496553 10.527542 27 C 8.118185 7.584789 2.481637 9.420192 8.956444 28 C 10.326409 10.156627 3.780551 11.684690 11.534946 29 C 9.439073 8.753260 3.761651 10.724057 10.114596 30 C 10.470785 9.979487 4.273669 11.794273 11.353723 31 C 11.816166 11.197158 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619495 5.471715 5.749788 34 H 2.893080 4.125304 4.782723 4.170701 5.120300 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698921 4.800972 7.092640 4.389424 5.367630 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790820 4.899517 7.948314 6.361015 5.539909 45 H 9.254436 9.554126 2.745158 10.622528 10.893520 46 H 7.355416 6.624973 2.668190 8.612495 7.985071 47 H 11.257834 11.186764 4.656491 12.624894 12.563839 48 H 9.778553 8.835374 4.629256 11.008883 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805589 2.539338 9.806885 0.000000 25 C 2.089705 7.664054 5.631430 7.930226 0.000000 26 C 8.856883 3.029356 11.108789 1.403345 9.055446 27 C 7.956431 3.776030 9.766144 1.402929 7.724504 28 C 9.889615 4.412638 12.213303 2.425529 9.874066 29 C 9.089023 4.958489 11.000637 2.426025 8.664363 30 C 9.999935 5.220287 12.170215 2.803607 9.700665 31 C 11.223481 6.625640 13.440796 4.232593 10.773612 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641711 3.870379 34 H 2.648002 4.605606 5.111624 6.043717 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395748 6.579452 37 H 7.008178 4.632921 5.936801 5.357814 7.591616 38 H 3.679109 5.669678 5.131057 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288522 40 H 5.042614 8.511469 2.162420 9.983784 6.325012 41 H 5.782198 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166385 8.195484 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222860 8.493041 1.081409 45 H 9.018854 2.733370 11.352798 2.164892 9.444853 46 H 7.345020 4.039228 8.860545 2.146571 7.005575 47 H 10.746966 5.073336 13.203911 3.408825 10.792052 48 H 9.408161 5.900113 11.153544 3.409494 8.755217 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726193 4.945036 6.825798 6.182877 7.027892 34 H 7.074105 6.498772 8.292022 7.805560 8.620818 35 H 6.231099 4.685996 7.171661 5.872421 7.023136 36 H 7.688606 6.364371 8.747759 7.604500 8.716478 37 H 6.514678 5.552918 7.612931 6.804271 7.744577 38 H 6.945528 5.268774 7.798541 6.343955 7.541461 39 H 8.815688 7.029226 9.702188 8.105271 9.391209 40 H 11.151696 10.242960 12.388790 11.574241 12.588353 41 H 11.226538 9.500001 12.161286 10.580468 11.872501 42 H 9.177991 8.508211 10.291304 9.696844 10.532872 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617026 8.136631 10.323282 8.954039 10.023352 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344774 3.257870 0.000000 34 H 9.981571 2.609183 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530877 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309260 4.529279 4.583337 3.537612 40 H 13.946082 4.494158 6.149471 4.651479 6.451208 41 H 13.017695 5.796713 6.603376 6.120598 5.557136 42 H 11.802728 4.912388 3.586336 2.548796 6.839655 43 H 6.636522 5.146414 4.666351 5.387866 5.922139 44 H 10.998655 6.969316 4.764618 5.189277 7.117450 45 H 4.581838 6.841826 5.922697 7.089269 6.698147 46 H 4.598652 5.572175 4.465144 5.997041 3.825586 47 H 2.674798 8.955084 7.710597 9.129088 8.192161 48 H 2.675887 8.048521 6.678367 8.332630 6.087629 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593358 6.664918 8.344932 9.350636 44 H 7.263222 8.337615 3.667693 4.675049 7.143749 45 H 8.000834 6.729472 7.468071 9.319554 11.188586 46 H 5.531503 4.937820 4.364759 6.013016 9.487890 47 H 9.734441 8.528142 8.826495 10.758996 13.290941 48 H 7.849086 7.215574 6.434489 8.081289 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818812 4.166165 9.291843 0.000000 45 H 11.664047 9.217056 2.261049 10.089218 0.000000 46 H 8.481987 7.961255 4.792172 7.392884 4.297025 47 H 13.211953 11.101069 4.708317 11.248218 2.453834 48 H 10.525192 10.105676 6.344597 8.925447 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799133952 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2420. Iteration 1 A*A^-1 deviation from orthogonality is 2.63D-15 for 2346 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2420. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000480 -0.000002379 -0.000001632 2 9 0.000000328 -0.000001746 -0.000000346 3 9 -0.000000198 0.000001082 0.000000228 4 8 -0.000000220 0.000001123 0.000000483 5 7 0.000000082 -0.000000743 0.000002309 6 7 0.000000088 -0.000000196 -0.000001127 7 7 -0.000000158 0.000000313 0.000002936 8 7 0.000000004 -0.000000795 0.000004144 9 7 -0.000000339 0.000001772 -0.000000455 10 6 -0.000000008 0.000000067 0.000000136 11 6 0.000000100 -0.000000295 -0.000001228 12 6 0.000000144 -0.000001006 0.000001066 13 6 -0.000000061 0.000000330 0.000000164 14 6 -0.000000079 0.000000816 -0.000002126 15 6 0.000000192 -0.000000811 -0.000001272 16 6 0.000000097 -0.000000579 -0.000000077 17 6 -0.000000298 0.000001516 0.000000417 18 6 0.000000215 -0.000000923 -0.000001269 19 6 0.000000068 -0.000000353 -0.000000068 20 6 -0.000000340 0.000001784 0.000000462 21 6 0.000000126 -0.000001368 0.000003081 22 6 0.000000441 -0.000002131 -0.000001557 23 6 -0.000000165 0.000000844 0.000000204 24 6 0.000000095 -0.000000362 -0.000001100 25 6 -0.000000171 0.000000229 0.000004009 26 6 0.000000184 -0.000001037 -0.000001334 27 6 -0.000000161 0.000000866 -0.000000678 28 6 0.000000108 -0.000000523 -0.000001059 29 6 -0.000000346 0.000001434 -0.000000597 30 6 -0.000000161 0.000000740 -0.000000753 31 6 -0.000000021 0.000001392 -0.000000696 32 1 0.000000234 -0.000001019 -0.000001524 33 1 0.000000170 -0.000001103 0.000001097 34 1 0.000000310 -0.000001873 0.000000773 35 1 -0.000000220 0.000001550 -0.000001853 36 1 -0.000000146 0.000001189 -0.000002108 37 1 0.000000005 0.000000531 -0.000003084 38 1 -0.000000261 0.000001187 0.000001395 39 1 -0.000000420 0.000002237 0.000000612 40 1 0.000000208 -0.000001088 -0.000000255 41 1 -0.000000511 0.000002712 0.000000657 42 1 0.000000317 -0.000002247 0.000002795 43 1 0.000000577 -0.000002896 -0.000001693 44 1 -0.000000329 0.000000944 0.000004718 45 1 0.000000421 -0.000001980 -0.000001651 46 1 -0.000000223 0.000001396 -0.000000537 47 1 0.000000253 -0.000001002 -0.000001344 48 1 -0.000000411 0.000002400 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004718 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000192 RMS 0.000000018 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= -3.23D-11 DEPred=-1.67D-12 R= 1.94D+01 Trust test= 1.94D+01 RLast= 1.00D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00081 0.00222 0.00289 0.00342 0.00515 Eigenvalues --- 0.00565 0.00964 0.01282 0.01480 0.01495 Eigenvalues --- 0.01800 0.01926 0.01970 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02159 0.02164 0.02178 Eigenvalues --- 0.02181 0.02193 0.02202 0.02224 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02288 0.02470 Eigenvalues --- 0.02506 0.02685 0.02816 0.02903 0.03881 Eigenvalues --- 0.04815 0.04956 0.05452 0.05599 0.05682 Eigenvalues --- 0.05776 0.05843 0.06272 0.06500 0.06954 Eigenvalues --- 0.07361 0.08196 0.08309 0.09330 0.12312 Eigenvalues --- 0.14485 0.14677 0.15715 0.15971 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16010 0.16013 Eigenvalues --- 0.16052 0.16087 0.16139 0.16845 0.17356 Eigenvalues --- 0.17750 0.18825 0.20102 0.21963 0.22207 Eigenvalues --- 0.22727 0.22809 0.23376 0.23850 0.24118 Eigenvalues --- 0.24300 0.24678 0.24840 0.24903 0.25018 Eigenvalues --- 0.25083 0.25758 0.25820 0.26236 0.26792 Eigenvalues --- 0.27825 0.28387 0.29434 0.29602 0.30924 Eigenvalues --- 0.32605 0.32814 0.34254 0.34436 0.34479 Eigenvalues --- 0.34510 0.34543 0.34827 0.35005 0.35323 Eigenvalues --- 0.35395 0.35424 0.35478 0.35516 0.35534 Eigenvalues --- 0.35570 0.35629 0.35765 0.36031 0.36070 Eigenvalues --- 0.36565 0.41381 0.42054 0.42382 0.42460 Eigenvalues --- 0.42929 0.44134 0.45077 0.45564 0.46371 Eigenvalues --- 0.46688 0.46831 0.47315 0.47504 0.47629 Eigenvalues --- 0.47735 0.48864 0.49446 0.50000 0.52511 Eigenvalues --- 0.53243 0.54127 0.55919 0.56849 0.61285 Eigenvalues --- 0.63599 0.66833 1.26503 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 113 112 111 110 109 108 107 106 105 104 RFO step: Lambda=-2.64841557D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 8.06475245D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 0.00000 0.00000 1.92777 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 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3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 0.00000 -0.00000 -0.00000 -0.91569 D31 1.25266 -0.00000 0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 0.00000 0.00000 -0.00000 -0.00000 -2.98203 D33 -2.98591 -0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81757 -0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 -0.00000 -0.00000 1.23093 D36 1.18052 -0.00000 0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16051 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 -0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 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-0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05097 0.00000 0.00000 0.00002 0.00002 -3.05095 D90 0.09122 0.00000 0.00000 0.00002 0.00002 0.09124 D91 0.09487 0.00000 0.00000 0.00003 0.00003 0.09490 D92 -3.04612 0.00000 0.00000 0.00002 0.00002 -3.04610 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13679 D102 0.01185 -0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13762 0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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=-1.309903D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720571 2.572131 2 9 0 -3.568671 -1.110791 1.745516 3 9 0 -7.012472 -1.111390 -1.421992 4 8 0 -0.870877 0.268630 -1.268132 5 7 0 -2.116384 2.042201 0.709456 6 7 0 1.546304 -1.023601 0.239133 7 7 0 -1.807983 2.736015 -0.408246 8 7 0 -3.470238 3.763710 0.716449 9 7 0 8.641679 0.969514 -1.663930 10 6 0 -1.557701 -0.217212 -0.142851 11 6 0 -0.888937 -1.569572 0.262745 12 6 0 -1.426313 0.804082 1.011949 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805616 -2.526561 -0.929579 15 6 0 0.475067 -1.390084 0.874466 16 6 0 -3.968623 -0.892781 0.471568 17 6 0 -3.517894 -0.263995 -1.770261 18 6 0 2.648262 -0.974208 1.063732 19 6 0 -5.305124 -1.117979 0.185326 20 6 0 -4.850766 -0.476840 -2.109096 21 6 0 -3.108933 2.666771 1.363137 22 6 0 2.400801 -1.320525 2.369783 23 6 0 -5.723940 -0.900687 -1.119206 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650085 3.756350 -0.359983 26 6 0 5.123708 -0.597728 1.256077 27 6 0 4.007698 -0.131741 -0.833820 28 6 0 6.332112 -0.203688 0.705795 29 6 0 5.211377 0.264007 -1.395390 30 6 0 6.383516 0.231320 -0.627074 31 6 0 7.628234 0.638162 -1.199054 32 1 0 -1.532963 -2.012612 1.028653 33 1 0 -0.366518 1.026412 1.160739 34 1 0 -1.844489 0.412608 1.939195 35 1 0 -0.148429 -2.116431 -1.697665 36 1 0 -1.795876 -2.689939 -1.362422 37 1 0 -0.407191 -3.492160 -0.607318 38 1 0 -1.058945 1.225548 -1.330607 39 1 0 -2.811901 0.059101 -2.526914 40 1 0 -5.991246 -1.450701 0.954943 41 1 0 -5.211335 -0.319952 -3.119404 42 1 0 -3.524145 2.297209 2.290466 43 1 0 3.083844 -1.358010 3.206309 44 1 0 -2.663339 4.517488 -1.128058 45 1 0 5.106119 -0.939040 2.285859 46 1 0 3.095980 -0.108453 -1.420067 47 1 0 7.239299 -0.232899 1.299851 48 1 0 5.250633 0.599944 -2.426215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436907 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082418 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332894 8.718928 3.128015 4.799545 7 N 5.939301 4.747275 6.551100 2.775889 1.351201 8 N 7.163229 4.982913 6.394291 4.786525 2.190105 9 N 9.353916 12.846970 15.793706 9.546550 11.068855 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098172 6.385158 2.816375 5.027737 15 C 1.750890 4.145907 7.836749 3.025495 4.303886 16 C 5.228887 1.352935 3.591432 3.737842 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255696 9.976344 4.400747 5.650318 19 C 6.534262 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965235 3.824598 6.104840 4.205182 1.342587 22 C 1.712817 6.005689 10.150420 5.144290 5.871080 23 C 7.495348 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633729 11.135700 5.195172 6.600197 25 C 7.080881 5.382006 6.622173 4.019267 2.089699 26 C 4.705557 8.721252 12.438761 6.561803 7.725734 27 C 4.975188 8.063056 11.079251 4.914206 6.679229 28 C 6.080283 9.996467 13.543608 7.483483 8.741917 29 C 6.293189 9.425741 12.301013 6.083587 7.828693 30 C 6.768106 10.318743 13.486559 7.282758 8.792833 31 C 8.193123 11.708971 14.746556 8.507421 10.028525 32 H 2.769299 2.339077 6.069834 3.304185 4.108987 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956295 6.942708 2.528822 5.192427 36 H 4.784363 3.910983 5.450527 3.101232 5.175766 37 H 3.818531 4.604530 7.068345 3.846455 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438638 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935521 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871159 3.451581 6.129381 4.880429 2.132232 43 H 2.447697 6.815495 11.109347 6.189216 6.696124 44 H 8.014982 6.383931 7.119384 4.613603 3.130920 45 H 4.437183 8.693299 12.674309 7.057889 7.971035 46 H 4.904183 7.446017 10.158085 3.987635 6.027348 47 H 6.780323 10.852719 14.535926 8.521797 9.646422 48 H 7.116508 9.905052 12.422595 6.238895 8.135446 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611735 10.672053 12.655919 0.000000 10 C 3.229709 2.975672 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574090 2.427959 3.608926 10.418837 1.547212 13 C 4.671928 3.426352 4.411305 11.825719 1.535088 14 C 3.025939 5.382493 7.026886 10.100159 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557871 16 C 5.521373 4.314000 4.689484 12.924713 2.578071 17 C 5.500979 3.711999 4.733751 12.222441 2.548138 18 C 1.377212 5.982524 7.746258 6.865803 4.440609 19 C 6.852290 5.237900 5.242116 14.222894 3.868109 20 C 6.836347 4.740660 5.279377 13.577047 3.844191 21 C 6.045947 2.198878 1.323639 12.252376 3.604397 22 C 2.314734 6.472003 7.940532 7.775839 4.816676 23 C 7.397070 5.391269 5.495944 14.497082 4.333354 24 C 2.453501 6.693216 8.587767 5.395767 5.548772 25 C 6.388784 1.323839 1.353296 11.703447 4.126699 26 C 3.743442 7.869699 9.652422 4.833095 6.836887 27 C 2.829329 6.498252 8.573062 4.834835 5.608779 28 C 4.877907 8.726058 10.574801 3.510855 7.935334 29 C 4.214541 7.507109 9.595740 3.512382 6.900785 30 C 5.071859 8.568666 10.553639 2.592162 7.968599 31 C 6.466816 9.698895 11.688211 1.163175 9.285937 32 H 3.329170 4.968880 6.100524 10.939215 2.143943 33 H 2.951407 2.731716 4.162123 9.440848 2.159829 34 H 4.055907 3.303034 3.920211 11.101908 2.194045 35 H 2.795994 5.288000 7.172058 9.316125 2.830287 36 H 4.063475 5.509225 6.983893 11.064586 2.767392 37 H 3.259817 6.386862 7.986379 10.144211 3.502097 38 H 3.782867 1.921801 4.055495 9.709726 1.934187 39 H 5.274203 3.558437 4.967588 11.522070 2.707974 40 H 7.583499 6.073430 5.796761 15.061156 4.731064 41 H 7.578957 5.317154 5.866983 13.988822 4.713754 42 H 6.398844 3.228127 2.151990 12.861077 4.013757 43 H 3.358569 7.331849 8.682592 7.747653 5.836285 44 H 7.091824 2.103190 2.149761 11.860805 4.960892 45 H 4.107130 8.280642 9.906200 5.634146 7.129246 46 H 2.447843 5.758787 7.916664 5.654756 4.826992 47 H 5.844700 9.673952 11.445847 3.492344 8.914529 48 H 4.843761 7.645852 9.794863 3.495262 7.227371 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073811 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825841 4.489545 17 C 3.570582 3.640905 1.397034 3.630758 4.919999 18 C 3.675298 4.446027 5.911360 4.279295 2.220710 19 C 4.439893 4.407131 2.451755 4.844863 5.827484 20 C 4.745080 4.807136 2.442487 4.685708 6.172532 21 C 4.907734 2.534592 3.628691 6.126379 5.435249 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183564 6.530078 24 C 4.940441 5.564983 7.047594 5.331952 3.584022 25 C 5.644013 3.477888 4.237358 6.572783 6.146237 26 C 6.171150 6.702794 8.342755 6.607146 4.731101 27 C 5.219851 5.814731 7.061222 5.377018 4.120819 28 C 7.362436 7.829590 9.446210 7.682275 5.978374 29 C 6.582192 7.081376 8.330997 6.648944 5.506441 30 C 7.544770 8.000492 9.446835 7.705909 6.308196 31 C 8.919256 9.322064 10.745924 9.012098 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124690 35 H 2.165782 4.183824 3.546453 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781974 3.749276 39 H 3.759330 3.872777 2.130098 3.641746 4.947088 40 H 5.150420 5.091749 3.427674 5.621357 6.467097 41 H 5.628820 5.714712 3.427687 5.392108 7.030743 42 H 5.099801 2.874880 3.935830 6.405298 5.620933 43 H 4.948970 5.461810 7.197636 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358557 6.879969 8.610878 6.914324 4.862315 46 H 4.565773 5.215223 6.215226 4.616306 3.711690 47 H 8.302439 8.732184 10.430357 8.657476 6.875672 48 H 7.044970 7.512938 8.580082 6.978044 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643828 6.823298 0.000000 19 C 1.385238 2.783487 8.003039 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768869 4.309852 6.818480 4.531537 4.997267 22 C 6.660011 7.299806 1.373659 8.012126 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918215 7.803905 1.470273 9.269670 9.172499 25 C 4.903513 4.348005 7.244144 5.577246 5.081564 26 C 9.130881 9.162281 2.511288 10.496558 10.527542 27 C 8.118184 7.584784 2.481637 9.420190 8.956439 28 C 10.326414 10.156628 3.780551 11.684694 11.534946 29 C 9.439072 8.753255 3.761651 10.724055 10.114591 30 C 10.470787 9.979485 4.273669 11.794275 11.353720 31 C 11.816169 11.197157 5.702636 13.125254 12.561721 32 H 2.738029 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493003 3.619502 5.471716 5.749788 34 H 2.893081 4.125305 4.782729 4.170702 5.120301 35 H 4.560347 3.845788 4.092855 5.579791 4.996950 36 H 3.363647 3.002812 5.346056 4.145046 3.845475 37 H 4.539224 4.631409 4.297474 5.500433 5.576096 38 H 4.025094 2.908343 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616181 3.867548 2.149133 40 H 2.153121 3.866843 8.653322 1.083410 3.411368 41 H 3.842857 2.165887 8.927483 3.401013 1.084135 42 H 3.698917 4.800969 7.092648 4.389420 5.367626 43 H 7.578425 8.339427 2.219835 8.919570 9.591038 44 H 5.790819 4.899517 7.948318 6.361014 5.539909 45 H 9.254443 9.554129 2.745157 10.622535 10.893521 46 H 7.355410 6.624964 2.668191 8.612490 7.985064 47 H 11.257842 11.186766 4.656491 12.624900 12.563841 48 H 9.778550 8.835368 4.629256 11.008879 10.163576 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072184 8.852159 0.000000 24 C 7.805599 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631429 7.930234 0.000000 26 C 8.856907 3.029356 11.108791 1.403345 9.055469 27 C 7.956427 3.776029 9.766141 1.402929 7.724497 28 C 9.889639 4.412638 12.213305 2.425529 9.874090 29 C 9.089021 4.958488 11.000634 2.426025 8.664359 30 C 9.999948 5.220286 12.170214 2.803607 9.700677 31 C 11.223495 6.625639 13.440795 4.232593 10.773625 32 H 4.948958 4.213326 4.838797 5.688319 6.037979 33 H 3.201965 3.824651 6.133011 4.641720 3.870379 34 H 2.648002 4.605610 5.111625 6.043725 4.137127 35 H 6.404070 4.865816 5.735763 4.895350 6.522057 36 H 6.152002 5.780722 4.323223 6.395745 6.579452 37 H 7.008176 4.632920 5.936798 5.357809 7.591616 38 H 3.679108 5.669676 5.131057 5.619078 3.143055 39 H 4.692619 7.283768 3.373841 7.427691 4.288522 40 H 5.042611 8.511473 2.162420 9.983786 6.325011 41 H 5.782196 9.438058 2.144950 9.846247 5.548932 42 H 1.081164 6.942570 5.166381 8.195495 3.149278 43 H 7.612268 1.080614 9.823251 2.949016 8.470718 44 H 3.135245 8.483089 6.222860 8.493048 1.081409 45 H 9.018889 2.733371 11.352802 2.164892 9.444886 46 H 7.345001 4.039227 8.860539 2.146571 7.005551 47 H 10.747000 5.073336 13.203914 3.408825 10.792084 48 H 9.408151 5.900112 11.153538 3.409494 8.755202 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519647 8.393289 33 H 5.726213 4.945033 6.825816 6.182877 7.027902 34 H 7.074122 6.498770 8.292037 7.805561 8.620827 35 H 6.231089 4.686001 7.171653 5.872424 7.023133 36 H 7.688597 6.364375 8.747751 7.604504 8.716475 37 H 6.514662 5.552924 7.612917 6.804275 7.744572 38 H 6.945537 5.268767 7.798550 6.343950 7.541464 39 H 8.815688 7.029219 9.702187 8.105265 9.391206 40 H 11.151701 10.242959 12.388795 11.574240 12.588355 41 H 11.226537 9.499994 12.161284 10.580461 11.872497 42 H 9.178017 8.508209 10.291330 9.696844 10.532886 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617049 8.136623 10.323306 8.954033 10.023362 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344784 3.257868 0.000000 34 H 9.981581 2.609181 1.779648 0.000000 35 H 8.265160 3.059497 4.253880 4.743354 0.000000 36 H 9.995839 2.499026 4.713880 4.530876 1.776339 37 H 9.054157 2.476454 4.852336 4.878295 1.774386 38 H 8.708008 4.034412 2.593437 3.459705 3.483187 39 H 10.540159 4.309261 4.529279 4.583338 3.537609 40 H 13.946085 4.494158 6.149471 4.651480 6.451204 41 H 13.017691 5.796714 6.603376 6.120599 5.557131 42 H 11.802743 4.912385 3.586337 2.548795 6.839653 43 H 6.636521 5.146415 4.666350 5.387868 5.922140 44 H 10.998667 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841822 5.922724 7.089292 6.698132 46 H 4.598653 5.572177 4.465128 5.997031 3.825601 47 H 2.674798 8.955082 7.710621 9.129109 8.192149 48 H 2.675887 8.048523 6.678360 8.332625 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817126 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950456 6.147347 6.059178 4.950865 0.000000 41 H 4.513223 6.281185 4.778149 2.500402 4.299670 42 H 6.418889 7.185356 4.509749 5.359437 4.681563 43 H 6.816083 5.593359 6.664914 8.344930 9.350641 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000821 6.729449 7.468084 9.319555 11.188594 46 H 5.531514 4.937838 4.364741 6.013006 9.487886 47 H 9.734430 8.528123 8.826508 10.758997 13.290948 48 H 7.849093 7.215585 6.434478 8.081281 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606899 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664047 9.217092 2.261053 10.089251 0.000000 46 H 8.481979 7.961239 4.792170 7.392858 4.297024 47 H 13.211953 11.101103 4.708318 11.248251 2.453834 48 H 10.525184 10.105667 6.344594 8.925430 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798180860 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3501 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 2.82D-15 for 2544 2086. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.89D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000470 -0.000002394 -0.000001679 2 9 0.000000319 -0.000001735 -0.000000378 3 9 -0.000000264 0.000001079 0.000000217 4 8 -0.000000222 0.000001127 0.000000457 5 7 -0.000000064 -0.000000747 0.000002466 6 7 0.000000074 -0.000000199 -0.000001109 7 7 -0.000000070 0.000000279 0.000002857 8 7 0.000000081 -0.000000871 0.000004166 9 7 -0.000000314 0.000001790 -0.000000467 10 6 -0.000000041 0.000000005 0.000000181 11 6 0.000000045 -0.000000229 -0.000001220 12 6 0.000000154 -0.000001017 0.000001033 13 6 -0.000000131 0.000000322 0.000000116 14 6 -0.000000077 0.000000802 -0.000002134 15 6 0.000000221 -0.000000825 -0.000001264 16 6 0.000000153 -0.000000574 -0.000000085 17 6 -0.000000221 0.000001513 0.000000517 18 6 0.000000141 -0.000000915 -0.000001285 19 6 0.000000088 -0.000000350 -0.000000036 20 6 -0.000000352 0.000001790 0.000000426 21 6 0.000000188 -0.000001352 0.000003034 22 6 0.000000455 -0.000002159 -0.000001504 23 6 -0.000000123 0.000000847 0.000000225 24 6 0.000000121 -0.000000362 -0.000001102 25 6 -0.000000280 0.000000315 0.000004029 26 6 0.000000312 -0.000001000 -0.000001347 27 6 -0.000000112 0.000000888 -0.000000766 28 6 0.000000106 -0.000000436 -0.000001275 29 6 -0.000000111 0.000001418 -0.000000475 30 6 -0.000000070 0.000000776 -0.000000796 31 6 -0.000000383 0.000001264 -0.000000531 32 1 0.000000253 -0.000001022 -0.000001526 33 1 0.000000163 -0.000001092 0.000001099 34 1 0.000000316 -0.000001870 0.000000764 35 1 -0.000000221 0.000001550 -0.000001847 36 1 -0.000000142 0.000001189 -0.000002108 37 1 0.000000006 0.000000528 -0.000003087 38 1 -0.000000243 0.000001205 0.000001384 39 1 -0.000000426 0.000002235 0.000000605 40 1 0.000000201 -0.000001088 -0.000000258 41 1 -0.000000521 0.000002715 0.000000647 42 1 0.000000327 -0.000002231 0.000002773 43 1 0.000000591 -0.000002890 -0.000001686 44 1 -0.000000317 0.000000937 0.000004708 45 1 0.000000402 -0.000001970 -0.000001619 46 1 -0.000000242 0.000001371 -0.000000543 47 1 0.000000195 -0.000000985 -0.000001346 48 1 -0.000000436 0.000002366 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001281 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 0.000000032 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=-1.31D-12 R= 1.32D+01 Trust test= 1.32D+01 RLast= 5.16D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00070 0.00215 0.00313 0.00351 0.00526 Eigenvalues --- 0.00570 0.00965 0.01308 0.01481 0.01498 Eigenvalues --- 0.01801 0.01933 0.01962 0.02057 0.02065 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02226 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02474 Eigenvalues --- 0.02506 0.02691 0.02832 0.02903 0.03883 Eigenvalues --- 0.04816 0.04960 0.05451 0.05600 0.05682 Eigenvalues --- 0.05764 0.05833 0.06269 0.06510 0.06953 Eigenvalues --- 0.07352 0.08192 0.08306 0.09331 0.12351 Eigenvalues --- 0.14569 0.14679 0.15741 0.15970 0.16001 Eigenvalues --- 0.16003 0.16005 0.16006 0.16010 0.16013 Eigenvalues --- 0.16052 0.16079 0.16141 0.16834 0.17331 Eigenvalues --- 0.17791 0.18824 0.19946 0.21963 0.22251 Eigenvalues --- 0.22726 0.22903 0.23383 0.23898 0.24125 Eigenvalues --- 0.24328 0.24683 0.24850 0.24900 0.25018 Eigenvalues --- 0.25081 0.25762 0.25821 0.26273 0.26788 Eigenvalues --- 0.27826 0.28399 0.29415 0.29589 0.30937 Eigenvalues --- 0.32621 0.32810 0.34306 0.34437 0.34477 Eigenvalues --- 0.34514 0.34545 0.34828 0.34980 0.35308 Eigenvalues --- 0.35395 0.35426 0.35477 0.35512 0.35537 Eigenvalues --- 0.35571 0.35635 0.35785 0.36034 0.36072 Eigenvalues --- 0.36618 0.41342 0.42104 0.42379 0.42424 Eigenvalues --- 0.42935 0.44313 0.45063 0.45568 0.46369 Eigenvalues --- 0.46694 0.46789 0.47324 0.47484 0.47637 Eigenvalues --- 0.47764 0.48879 0.49446 0.49982 0.52410 Eigenvalues --- 0.53266 0.54149 0.55916 0.56854 0.61260 Eigenvalues --- 0.63586 0.66833 1.26388 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 114 113 112 111 110 109 108 107 106 105 RFO step: Lambda=-1.77669823D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.16530 0.83470 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 -0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 -0.00000 0.00000 -0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 0.00000 1.90500 A11 1.93201 -0.00000 -0.00000 0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 -0.00000 0.00000 -0.00000 1.90073 A20 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A31 1.93104 0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98154 0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10889 -0.00000 -0.00000 0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13443 0.00000 -0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 -0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 -0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 -0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 -0.00000 -0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 -0.00000 0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 -0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 0.00000 2.09459 A54 1.92777 0.00000 -0.00000 0.00000 -0.00000 1.92777 A55 2.14421 -0.00000 0.00000 -0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 -0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06925 0.00000 -0.00000 0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 -0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 -0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000074 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.281931D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720578 2.572127 2 9 0 -3.568669 -1.110794 1.745515 3 9 0 -7.012474 -1.111385 -1.421990 4 8 0 -0.870878 0.268631 -1.268133 5 7 0 -2.116383 2.042200 0.709458 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807982 2.736015 -0.408242 8 7 0 -3.470235 3.763709 0.716456 9 7 0 8.641680 0.969515 -1.663929 10 6 0 -1.557701 -0.217212 -0.142852 11 6 0 -0.888937 -1.569573 0.262741 12 6 0 -1.426312 0.804080 1.011949 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805616 -2.526560 -0.929585 15 6 0 0.475067 -1.390087 0.874462 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517895 -0.263991 -1.770260 18 6 0 2.648262 -0.974209 1.063731 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850768 -0.476836 -2.109094 21 6 0 -3.108931 2.666770 1.363142 22 6 0 2.400801 -1.320530 2.369780 23 6 0 -5.723941 -0.900684 -1.119204 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650084 3.756351 -0.359977 26 6 0 5.123704 -0.597707 1.256084 27 6 0 4.007702 -0.131761 -0.833826 28 6 0 6.332107 -0.203667 0.705803 29 6 0 5.211381 0.263987 -1.395396 30 6 0 6.383516 0.231320 -0.627074 31 6 0 7.628234 0.638162 -1.199053 32 1 0 -1.532963 -2.012615 1.028648 33 1 0 -0.366517 1.026409 1.160739 34 1 0 -1.844487 0.412604 1.939195 35 1 0 -0.148429 -2.116428 -1.697670 36 1 0 -1.795877 -2.689936 -1.362428 37 1 0 -0.407192 -3.492159 -0.607325 38 1 0 -1.058945 1.225550 -1.330607 39 1 0 -2.811903 0.059106 -2.526913 40 1 0 -5.991245 -1.450702 0.954944 41 1 0 -5.211338 -0.319945 -3.119402 42 1 0 -3.524142 2.297206 2.290471 43 1 0 3.083842 -1.358018 3.206306 44 1 0 -2.663337 4.517490 -1.128051 45 1 0 5.106111 -0.939000 2.285872 46 1 0 3.095987 -0.108489 -1.420079 47 1 0 7.239291 -0.232861 1.299864 48 1 0 5.250640 0.599907 -2.426226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082418 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718929 3.128015 4.799544 7 N 5.939301 4.747276 6.551099 2.775889 1.351201 8 N 7.163229 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846969 15.793708 9.546551 11.068854 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098172 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228885 1.352935 3.591432 3.737842 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255695 9.976344 4.400748 5.650316 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965234 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144291 5.871079 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633728 11.135700 5.195172 6.600195 25 C 7.080881 5.382006 6.622173 4.019267 2.089699 26 C 4.705557 8.721247 12.438761 6.561801 7.725721 27 C 4.975189 8.063058 11.079254 4.914212 6.679240 28 C 6.080284 9.996462 13.543608 7.483481 8.741906 29 C 6.293189 9.425743 12.301016 6.083592 7.828702 30 C 6.768107 10.318742 13.486560 7.282759 8.792831 31 C 8.193124 11.708970 14.746557 8.507422 10.028524 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416207 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956295 6.942710 2.528822 5.192427 36 H 4.784363 3.910983 5.450529 3.101231 5.175765 37 H 3.818531 4.604530 7.068346 3.846455 5.940066 38 H 5.212959 4.606489 6.396415 0.977224 2.438638 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935519 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755336 5.460646 42 H 5.871159 3.451583 6.129382 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189217 6.696124 44 H 8.014982 6.383932 7.119384 4.613603 3.130920 45 H 4.437184 8.693292 12.674307 7.057884 7.971014 46 H 4.904183 7.446022 10.158090 3.987646 6.027370 47 H 6.780323 10.852713 14.535925 8.521793 9.646405 48 H 7.116509 9.905056 12.422599 6.238902 8.135463 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672053 12.655917 0.000000 10 C 3.229709 2.975672 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418836 1.547212 13 C 4.671929 3.426352 4.411306 11.825720 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.314000 4.689485 12.924713 2.578071 17 C 5.500980 3.711998 4.733751 12.222443 2.548138 18 C 1.377212 5.982522 7.746255 6.865803 4.440609 19 C 6.852290 5.237899 5.242117 14.222894 3.868109 20 C 6.836348 4.740659 5.279377 13.577048 3.844191 21 C 6.045945 2.198878 1.323639 12.252374 3.604398 22 C 2.314734 6.472002 7.940531 7.775840 4.816675 23 C 7.397071 5.391269 5.495944 14.497084 4.333354 24 C 2.453501 6.693215 8.587764 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703447 4.126699 26 C 3.743443 7.869686 9.652406 4.833095 6.836883 27 C 2.829328 6.498264 8.573074 4.834835 5.608784 28 C 4.877908 8.726046 10.574786 3.510855 7.935330 29 C 4.214540 7.507120 9.595751 3.512382 6.900789 30 C 5.071859 8.568665 10.553637 2.592162 7.968599 31 C 6.466816 9.698894 11.688209 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951405 2.731716 4.162122 9.440847 2.159829 34 H 4.055906 3.303034 3.920211 11.101907 2.194045 35 H 2.795995 5.288000 7.172058 9.316125 2.830287 36 H 4.063476 5.509225 6.983894 11.064586 2.767392 37 H 3.259818 6.386861 7.986380 10.144211 3.502097 38 H 3.782867 1.921800 4.055495 9.709726 1.934187 39 H 5.274205 3.558436 4.967588 11.522072 2.707974 40 H 7.583499 6.073430 5.796762 15.061156 4.731064 41 H 7.578959 5.317153 5.866983 13.988825 4.713754 42 H 6.398842 3.228127 2.151990 12.861075 4.013757 43 H 3.358569 7.331849 8.682591 7.747655 5.836285 44 H 7.091823 2.103190 2.149761 11.860805 4.960892 45 H 4.107132 8.280621 9.906173 5.634146 7.129240 46 H 2.447841 5.758813 7.916690 5.654756 4.827001 47 H 5.844701 9.673935 11.445824 3.492344 8.914524 48 H 4.843760 7.645872 9.794884 3.495262 7.227377 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489545 17 C 3.570583 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446025 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827484 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435249 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183565 6.530078 24 C 4.940441 5.564981 7.047594 5.331953 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146237 26 C 6.171151 6.702784 8.342753 6.607152 4.731102 27 C 5.219850 5.814739 7.061226 5.377013 4.120818 28 C 7.362437 7.829581 9.446208 7.682280 5.978374 29 C 6.582191 7.081382 8.331000 6.648939 5.506441 30 C 7.544770 8.000491 9.446836 7.705909 6.308196 31 C 8.919256 9.322063 10.745925 9.012098 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124689 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781974 3.749277 39 H 3.759331 3.872776 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621358 6.467097 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935831 6.405299 5.620932 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358560 6.879953 8.610873 6.914335 4.862317 46 H 4.565771 5.215240 6.215233 4.616293 3.711689 47 H 8.302440 8.732171 10.430354 8.657484 6.875672 48 H 7.044969 7.512950 8.580088 6.978035 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309852 6.818478 4.531538 4.997267 22 C 6.660010 7.299806 1.373659 8.012125 8.564892 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918214 7.803906 1.470274 9.269670 9.172500 25 C 4.903513 4.348005 7.244143 5.577247 5.081563 26 C 9.130878 9.162279 2.511288 10.496555 10.527541 27 C 8.118187 7.584788 2.481637 9.420193 8.956443 28 C 10.326412 10.156627 3.780551 11.684692 11.534945 29 C 9.439075 8.753259 3.761651 10.724057 10.114595 30 C 10.470787 9.979486 4.273669 11.794275 11.353722 31 C 11.816169 11.197159 5.702636 13.125255 12.561723 32 H 2.738029 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493003 3.619499 5.471716 5.749788 34 H 2.893080 4.125304 4.782727 4.170701 5.120300 35 H 4.560348 3.845789 4.092857 5.579793 4.996952 36 H 3.363648 3.002813 5.346057 4.145047 3.845476 37 H 4.539224 4.631410 4.297476 5.500434 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653321 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698918 4.800969 7.092645 4.389421 5.367627 43 H 7.578423 8.339427 2.219835 8.919569 9.591038 44 H 5.790819 4.899517 7.948317 6.361014 5.539908 45 H 9.254438 9.554126 2.745158 10.622531 10.893520 46 H 7.355416 6.624971 2.668191 8.612495 7.985070 47 H 11.257837 11.186764 4.656491 12.624896 12.563839 48 H 9.778554 8.835373 4.629256 11.008883 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072184 8.852159 0.000000 24 C 7.805596 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631429 7.930232 0.000000 26 C 8.856892 3.029356 11.108789 1.403345 9.055454 27 C 7.956438 3.776030 9.766144 1.402929 7.724510 28 C 9.889626 4.412638 12.213304 2.425529 9.874076 29 C 9.089031 4.958489 11.000637 2.426025 8.664371 30 C 9.999946 5.220287 12.170216 2.803607 9.700675 31 C 11.223493 6.625640 13.440797 4.232594 10.773624 32 H 4.948959 4.213326 4.838797 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641718 3.870379 34 H 2.648002 4.605608 5.111624 6.043723 4.137127 35 H 6.404071 4.865817 5.735764 4.895351 6.522057 36 H 6.152003 5.780722 4.323225 6.395746 6.579452 37 H 7.008177 4.632921 5.936799 5.357811 7.591616 38 H 3.679108 5.669676 5.131057 5.619077 3.143055 39 H 4.692618 7.283769 3.373841 7.427693 4.288521 40 H 5.042612 8.511471 2.162420 9.983786 6.325011 41 H 5.782196 9.438059 2.144950 9.846248 5.548931 42 H 1.081164 6.942567 5.166382 8.195492 3.149278 43 H 7.612267 1.080614 9.823251 2.949016 8.470718 44 H 3.135245 8.483088 6.222860 8.493047 1.081409 45 H 9.018865 2.733370 11.352799 2.164892 9.444861 46 H 7.345024 4.039228 8.860544 2.146571 7.005579 47 H 10.746979 5.073336 13.203912 3.408825 10.792063 48 H 9.408169 5.900113 11.153543 3.409494 8.755224 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076871 7.519646 8.393289 33 H 5.726201 4.945042 6.825806 6.182885 7.027901 34 H 7.074112 6.498777 8.292029 7.805566 8.620826 35 H 6.231096 4.685995 7.171658 5.872419 7.023133 36 H 7.688603 6.364370 8.747756 7.604499 8.716475 37 H 6.514673 5.552915 7.612926 6.804267 7.744572 38 H 6.945530 5.268776 7.798544 6.343957 7.541464 39 H 8.815687 7.029224 9.702187 8.105270 9.391208 40 H 11.151698 10.242961 12.388793 11.574242 12.588355 41 H 11.226537 9.499998 12.161285 10.580466 11.872499 42 H 9.178002 8.508218 10.291316 9.696853 10.532883 43 H 2.922751 4.322024 4.258670 5.322874 5.301759 44 H 9.617034 8.136637 10.323292 8.954046 10.023362 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344783 3.257869 0.000000 34 H 9.981579 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253879 4.743354 0.000000 36 H 9.995839 2.499026 4.713880 4.530876 1.776339 37 H 9.054158 2.476454 4.852336 4.878295 1.774386 38 H 8.708009 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309261 4.529279 4.583337 3.537611 40 H 13.946084 4.494158 6.149471 4.651479 6.451205 41 H 13.017693 5.796714 6.603376 6.120599 5.557133 42 H 11.802741 4.912387 3.586337 2.548796 6.839654 43 H 6.636522 5.146415 4.666350 5.387867 5.922140 44 H 10.998666 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841825 5.922704 7.089276 6.698144 46 H 4.598653 5.572175 4.465148 5.997045 3.825586 47 H 2.674798 8.955084 7.710606 9.129096 8.192158 48 H 2.675887 8.048521 6.678374 8.332635 6.087628 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950458 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418891 7.185357 4.509750 5.359437 4.681564 43 H 6.816083 5.593359 6.664915 8.344931 9.350638 44 H 7.263223 8.337615 3.667693 4.675048 7.143749 45 H 8.000831 6.729467 7.468073 9.319553 11.188589 46 H 5.531503 4.937819 4.364760 6.013014 9.487890 47 H 9.734438 8.528136 8.826498 10.758996 13.290944 48 H 7.849085 7.215571 6.434491 8.081288 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606897 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664047 9.217067 2.261050 10.089226 0.000000 46 H 8.481985 7.961260 4.792172 7.392887 4.297025 47 H 13.211952 11.101083 4.708318 11.248229 2.453834 48 H 10.525189 10.105684 6.344596 8.925455 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798045001 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2424 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1095. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1645 860. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000491 -0.000002380 -0.000001638 2 9 0.000000317 -0.000001735 -0.000000389 3 9 -0.000000255 0.000001078 0.000000217 4 8 -0.000000218 0.000001131 0.000000476 5 7 -0.000000063 -0.000000725 0.000002467 6 7 0.000000086 -0.000000195 -0.000001145 7 7 -0.000000074 0.000000258 0.000002868 8 7 0.000000033 -0.000000875 0.000004206 9 7 -0.000000313 0.000001787 -0.000000466 10 6 -0.000000070 0.000000040 0.000000141 11 6 0.000000046 -0.000000272 -0.000001231 12 6 0.000000147 -0.000000999 0.000001057 13 6 -0.000000134 0.000000315 0.000000153 14 6 -0.000000078 0.000000814 -0.000002128 15 6 0.000000218 -0.000000818 -0.000001274 16 6 0.000000159 -0.000000563 -0.000000124 17 6 -0.000000210 0.000001507 0.000000532 18 6 0.000000130 -0.000000926 -0.000001286 19 6 0.000000125 -0.000000352 -0.000000004 20 6 -0.000000327 0.000001797 0.000000415 21 6 0.000000190 -0.000001375 0.000003035 22 6 0.000000449 -0.000002153 -0.000001503 23 6 -0.000000164 0.000000837 0.000000218 24 6 0.000000135 -0.000000360 -0.000001085 25 6 -0.000000239 0.000000324 0.000003998 26 6 0.000000280 -0.000001022 -0.000001326 27 6 -0.000000136 0.000000887 -0.000000747 28 6 0.000000126 -0.000000465 -0.000001213 29 6 -0.000000176 0.000001440 -0.000000531 30 6 -0.000000110 0.000000754 -0.000000764 31 6 -0.000000274 0.000001305 -0.000000581 32 1 0.000000242 -0.000001017 -0.000001531 33 1 0.000000168 -0.000001100 0.000001097 34 1 0.000000324 -0.000001864 0.000000758 35 1 -0.000000220 0.000001548 -0.000001849 36 1 -0.000000135 0.000001190 -0.000002105 37 1 0.000000007 0.000000530 -0.000003083 38 1 -0.000000251 0.000001184 0.000001387 39 1 -0.000000435 0.000002234 0.000000603 40 1 0.000000191 -0.000001088 -0.000000265 41 1 -0.000000525 0.000002713 0.000000644 42 1 0.000000337 -0.000002232 0.000002752 43 1 0.000000580 -0.000002894 -0.000001691 44 1 -0.000000316 0.000000942 0.000004703 45 1 0.000000405 -0.000001981 -0.000001648 46 1 -0.000000246 0.000001390 -0.000000534 47 1 0.000000211 -0.000001002 -0.000001357 48 1 -0.000000430 0.000002387 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004703 RMS 0.000001282 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 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= 1.86D-11 DEPred=-7.28D-12 R=-2.56D+00 Trust test=-2.56D+00 RLast= 4.09D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00078 0.00224 0.00298 0.00344 0.00519 Eigenvalues --- 0.00565 0.00963 0.01293 0.01478 0.01495 Eigenvalues --- 0.01800 0.01924 0.01970 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02159 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02224 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02471 Eigenvalues --- 0.02506 0.02687 0.02818 0.02903 0.03881 Eigenvalues --- 0.04812 0.04957 0.05450 0.05598 0.05682 Eigenvalues --- 0.05778 0.05843 0.06267 0.06504 0.06967 Eigenvalues --- 0.07351 0.08196 0.08300 0.09331 0.12318 Eigenvalues --- 0.14419 0.14677 0.15731 0.15970 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16010 0.16013 Eigenvalues --- 0.16058 0.16082 0.16142 0.16849 0.17324 Eigenvalues --- 0.17756 0.18834 0.20066 0.21963 0.22225 Eigenvalues --- 0.22722 0.22825 0.23373 0.23837 0.24123 Eigenvalues --- 0.24306 0.24678 0.24864 0.24905 0.25029 Eigenvalues --- 0.25081 0.25759 0.25819 0.26224 0.26774 Eigenvalues --- 0.27819 0.28378 0.29436 0.29598 0.30892 Eigenvalues --- 0.32593 0.32802 0.34243 0.34436 0.34478 Eigenvalues --- 0.34510 0.34541 0.34827 0.35017 0.35317 Eigenvalues --- 0.35395 0.35425 0.35475 0.35516 0.35535 Eigenvalues --- 0.35570 0.35632 0.35792 0.36031 0.36078 Eigenvalues --- 0.36576 0.41366 0.42138 0.42326 0.42441 Eigenvalues --- 0.42926 0.44158 0.45060 0.45564 0.46370 Eigenvalues --- 0.46688 0.46803 0.47303 0.47493 0.47627 Eigenvalues --- 0.47755 0.48890 0.49437 0.49978 0.52372 Eigenvalues --- 0.53241 0.54117 0.55892 0.56838 0.61257 Eigenvalues --- 0.63599 0.66788 1.26439 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 115 114 113 112 111 110 109 108 107 106 RFO step: Lambda=-2.07249784D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.80575198D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 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0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 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0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000005 0.000004 NO Predicted change in Energy=-2.527655D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568668 -1.110791 1.745516 3 9 0 -7.012476 -1.111384 -1.421985 4 8 0 -0.870879 0.268627 -1.268136 5 7 0 -2.116380 2.042200 0.709455 6 7 0 1.546304 -1.023603 0.239131 7 7 0 -1.807980 2.736013 -0.408247 8 7 0 -3.470230 3.763711 0.716453 9 7 0 8.641678 0.969523 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888937 -1.569575 0.262740 12 6 0 -1.426309 0.804080 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805617 -2.526563 -0.929584 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263994 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850770 -0.476837 -2.109092 21 6 0 -3.108925 2.666772 1.363140 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900683 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650080 3.756350 -0.359982 26 6 0 5.123704 -0.597714 1.256083 27 6 0 4.007700 -0.131753 -0.833823 28 6 0 6.332107 -0.203671 0.705803 29 6 0 5.211379 0.263997 -1.395392 30 6 0 6.383514 0.231324 -0.627071 31 6 0 7.628232 0.638168 -1.199049 32 1 0 -1.532964 -2.012615 1.028648 33 1 0 -0.366514 1.026408 1.160734 34 1 0 -1.844484 0.412605 1.939193 35 1 0 -0.148429 -2.116432 -1.697669 36 1 0 -1.795878 -2.689938 -1.362428 37 1 0 -0.407194 -3.492162 -0.607324 38 1 0 -1.058945 1.225546 -1.330611 39 1 0 -2.811905 0.059102 -2.526914 40 1 0 -5.991245 -1.450698 0.954948 41 1 0 -5.211341 -0.319948 -3.119400 42 1 0 -3.524135 2.297210 2.290469 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663334 4.517488 -1.128057 45 1 0 5.106112 -0.939014 2.285869 46 1 0 3.095984 -0.108476 -1.420074 47 1 0 7.239292 -0.232870 1.299863 48 1 0 5.250637 0.599924 -2.426220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082419 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128016 4.799542 7 N 5.939304 4.747275 6.551099 2.775889 1.351201 8 N 7.163230 4.982914 6.394293 4.786526 2.190105 9 N 9.353917 12.846966 15.793709 9.546551 11.068847 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965235 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195173 6.600192 25 C 7.080883 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561802 7.725721 27 C 4.975189 8.063055 11.079255 4.914210 6.679231 28 C 6.080283 9.996460 13.543608 7.483482 8.741904 29 C 6.293189 9.425740 12.301016 6.083590 7.828693 30 C 6.768107 10.318739 13.486560 7.282759 8.792825 31 C 8.193123 11.708967 14.746558 8.507421 10.028517 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528822 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871159 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014984 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693290 12.674307 7.057887 7.971017 46 H 4.904183 7.446018 10.158090 3.987642 6.027358 47 H 6.780323 10.852711 14.535925 8.521795 9.646405 48 H 7.116509 9.905052 12.422600 6.238899 8.135450 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672046 12.655907 0.000000 10 C 3.229709 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418830 1.547212 13 C 4.671928 3.426351 4.411307 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100161 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924711 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577050 3.844191 21 C 6.045942 2.198878 1.323639 12.252365 3.604398 22 C 2.314734 6.472003 7.940530 7.775839 4.816676 23 C 7.397071 5.391268 5.495946 14.497084 4.333354 24 C 2.453501 6.693212 8.587759 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703438 4.126699 26 C 3.743443 7.869687 9.652405 4.833095 6.836883 27 C 2.829328 6.498256 8.573064 4.834835 5.608781 28 C 4.877908 8.726046 10.574783 3.510855 7.935330 29 C 4.214541 7.507111 9.595739 3.512382 6.900786 30 C 5.071859 8.568660 10.553629 2.592162 7.968598 31 C 6.466816 9.698888 11.688200 1.163175 9.285935 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440840 2.159829 34 H 4.055902 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.288000 7.172059 9.316128 2.830288 36 H 4.063476 5.509224 6.983895 11.064588 2.767392 37 H 3.259820 6.386861 7.986380 10.144216 3.502097 38 H 3.782867 1.921801 4.055495 9.709723 1.934187 39 H 5.274205 3.558436 4.967590 11.522074 2.707974 40 H 7.583498 6.073430 5.796763 15.061155 4.731064 41 H 7.578959 5.317153 5.866985 13.988827 4.713754 42 H 6.398838 3.228127 2.151990 12.861065 4.013758 43 H 3.358569 7.331851 8.682590 7.747654 5.836285 44 H 7.091822 2.103190 2.149762 11.860797 4.960892 45 H 4.107131 8.280625 9.906176 5.634146 7.129242 46 H 2.447842 5.758800 7.916675 5.654756 4.826997 47 H 5.844701 9.673936 11.445824 3.492344 8.914525 48 H 4.843761 7.645859 9.794869 3.495262 7.227374 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702783 8.342753 6.607152 4.731102 27 C 5.219850 5.814731 7.061225 5.377017 4.120819 28 C 7.362437 7.829579 9.446208 7.682280 5.978374 29 C 6.582191 7.081375 8.330999 6.648943 5.506441 30 C 7.544770 8.000486 9.446835 7.705912 6.308196 31 C 8.919257 9.322057 10.745924 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358559 6.879955 8.610874 6.914333 4.862317 46 H 4.565772 5.215229 6.215230 4.616299 3.711689 47 H 8.302440 8.732171 10.430354 8.657484 6.875672 48 H 7.044970 7.512940 8.580086 6.978041 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818474 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903513 4.348006 7.244141 5.577247 5.081564 26 C 9.130877 9.162280 2.511288 10.496555 10.527542 27 C 8.118185 7.584788 2.481637 9.420192 8.956443 28 C 10.326411 10.156628 3.780551 11.684691 11.534947 29 C 9.439073 8.753259 3.761651 10.724056 10.114595 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254438 9.554128 2.745158 10.622530 10.893521 46 H 7.355414 6.624971 2.668191 8.612494 7.985070 47 H 11.257837 11.186766 4.656491 12.624895 12.563841 48 H 9.778552 8.835373 4.629256 11.008882 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631430 7.930228 0.000000 26 C 8.856891 3.029356 11.108790 1.403345 9.055455 27 C 7.956427 3.776029 9.766143 1.402929 7.724500 28 C 9.889622 4.412638 12.213304 2.425529 9.874075 29 C 9.089020 4.958488 11.000637 2.426025 8.664360 30 C 9.999938 5.220286 12.170216 2.803607 9.700669 31 C 11.223484 6.625640 13.440797 4.232593 10.773616 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648002 4.605606 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735767 4.895352 6.522058 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669678 5.131057 5.619077 3.143056 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042613 8.511469 2.162420 9.983784 6.325011 41 H 5.782198 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166384 8.195486 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483089 6.222860 8.493044 1.081409 45 H 9.018867 2.733370 11.352799 2.164892 9.444866 46 H 7.345011 4.039227 8.860543 2.146571 7.005565 47 H 10.746977 5.073336 13.203912 3.408825 10.792064 48 H 9.408155 5.900113 11.153543 3.409494 8.755210 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726200 4.945032 6.825803 6.182875 7.027894 34 H 7.074110 6.498769 8.292026 7.805558 8.620820 35 H 6.231095 4.685999 7.171658 5.872423 7.023135 36 H 7.688603 6.364373 8.747756 7.604503 8.716477 37 H 6.514672 5.552922 7.612927 6.804274 7.744576 38 H 6.945532 5.268771 7.798545 6.343953 7.541462 39 H 8.815689 7.029224 9.702189 8.105271 9.391209 40 H 11.151697 10.242959 12.388791 11.574241 12.588354 41 H 11.226539 9.500000 12.161287 10.580467 11.872501 42 H 9.177999 8.508208 10.291311 9.696841 10.532875 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617036 8.136627 10.323292 8.954036 10.023355 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344776 3.257870 0.000000 34 H 9.981573 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530876 1.776339 37 H 9.054162 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494157 6.149471 4.651480 6.451207 41 H 13.017695 5.796713 6.603376 6.120599 5.557135 42 H 11.802731 4.912387 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387865 5.922139 44 H 10.998659 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841824 5.922707 7.089277 6.698141 46 H 4.598652 5.572176 4.465135 5.997035 3.825593 47 H 2.674798 8.955084 7.710605 9.129094 8.192156 48 H 2.675887 8.048522 6.678362 8.332626 6.087634 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000829 6.729463 7.468077 9.319555 11.188588 46 H 5.531508 4.937829 4.364752 6.013014 9.487888 47 H 9.734437 8.528135 8.826500 10.758998 13.290943 48 H 7.849090 7.215580 6.434484 8.081288 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664048 9.217068 2.261051 10.089231 0.000000 46 H 8.481986 7.961246 4.792171 7.392873 4.297025 47 H 13.211954 11.101080 4.708318 11.248231 2.453834 48 H 10.525191 10.105670 6.344596 8.925440 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798982024 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.00D-15 for 2964. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1329 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 2.17D-15 for 3565 3043. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.37D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000493 -0.000002381 -0.000001624 2 9 0.000000304 -0.000001745 -0.000000384 3 9 -0.000000262 0.000001074 0.000000209 4 8 -0.000000212 0.000001147 0.000000480 5 7 -0.000000017 -0.000000720 0.000002392 6 7 0.000000065 -0.000000189 -0.000001117 7 7 -0.000000130 0.000000257 0.000002960 8 7 -0.000000006 -0.000000805 0.000004178 9 7 -0.000000327 0.000001780 -0.000000460 10 6 -0.000000072 0.000000065 0.000000142 11 6 0.000000074 -0.000000293 -0.000001226 12 6 0.000000149 -0.000000972 0.000001053 13 6 -0.000000131 0.000000306 0.000000149 14 6 -0.000000087 0.000000816 -0.000002126 15 6 0.000000215 -0.000000803 -0.000001301 16 6 0.000000187 -0.000000550 -0.000000093 17 6 -0.000000223 0.000001511 0.000000508 18 6 0.000000185 -0.000000938 -0.000001256 19 6 0.000000082 -0.000000361 -0.000000029 20 6 -0.000000322 0.000001801 0.000000409 21 6 0.000000233 -0.000001434 0.000003016 22 6 0.000000426 -0.000002142 -0.000001538 23 6 -0.000000134 0.000000842 0.000000235 24 6 0.000000108 -0.000000366 -0.000001085 25 6 -0.000000193 0.000000293 0.000003969 26 6 0.000000284 -0.000001011 -0.000001324 27 6 -0.000000132 0.000000887 -0.000000759 28 6 0.000000105 -0.000000460 -0.000001222 29 6 -0.000000181 0.000001428 -0.000000519 30 6 -0.000000111 0.000000752 -0.000000764 31 6 -0.000000240 0.000001318 -0.000000599 32 1 0.000000250 -0.000001023 -0.000001523 33 1 0.000000167 -0.000001112 0.000001094 34 1 0.000000320 -0.000001871 0.000000771 35 1 -0.000000217 0.000001549 -0.000001856 36 1 -0.000000138 0.000001188 -0.000002107 37 1 0.000000008 0.000000529 -0.000003088 38 1 -0.000000256 0.000001166 0.000001392 39 1 -0.000000440 0.000002238 0.000000601 40 1 0.000000198 -0.000001091 -0.000000257 41 1 -0.000000522 0.000002712 0.000000654 42 1 0.000000312 -0.000002238 0.000002789 43 1 0.000000580 -0.000002894 -0.000001698 44 1 -0.000000328 0.000000954 0.000004710 45 1 0.000000403 -0.000001976 -0.000001635 46 1 -0.000000244 0.000001380 -0.000000540 47 1 0.000000213 -0.000000998 -0.000001342 48 1 -0.000000434 0.000002376 -0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000017 Search for a local minimum. Step number 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 20 116 Trust test= 0.00D+00 RLast= 1.33D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00076 0.00208 0.00304 0.00347 0.00529 Eigenvalues --- 0.00571 0.00964 0.01303 0.01482 0.01496 Eigenvalues --- 0.01801 0.01931 0.01961 0.02056 0.02065 Eigenvalues --- 0.02126 0.02135 0.02160 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02226 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02288 0.02471 Eigenvalues --- 0.02506 0.02686 0.02825 0.02902 0.03884 Eigenvalues --- 0.04822 0.04958 0.05453 0.05600 0.05682 Eigenvalues --- 0.05821 0.05837 0.06271 0.06505 0.06966 Eigenvalues --- 0.07344 0.08192 0.08301 0.09333 0.12373 Eigenvalues --- 0.14565 0.14678 0.15751 0.15970 0.16001 Eigenvalues --- 0.16003 0.16005 0.16008 0.16011 0.16013 Eigenvalues --- 0.16054 0.16080 0.16142 0.16847 0.17307 Eigenvalues --- 0.17771 0.18818 0.19959 0.21963 0.22249 Eigenvalues --- 0.22729 0.22898 0.23382 0.23902 0.24115 Eigenvalues --- 0.24326 0.24681 0.24847 0.24899 0.25023 Eigenvalues --- 0.25081 0.25762 0.25819 0.26256 0.26792 Eigenvalues --- 0.27832 0.28401 0.29429 0.29590 0.30946 Eigenvalues --- 0.32621 0.32800 0.34272 0.34437 0.34478 Eigenvalues --- 0.34512 0.34542 0.34828 0.34976 0.35305 Eigenvalues --- 0.35395 0.35426 0.35475 0.35515 0.35537 Eigenvalues --- 0.35570 0.35638 0.35806 0.36033 0.36081 Eigenvalues --- 0.36622 0.41332 0.42138 0.42356 0.42428 Eigenvalues --- 0.42930 0.44278 0.45058 0.45571 0.46370 Eigenvalues --- 0.46690 0.46748 0.47332 0.47485 0.47636 Eigenvalues --- 0.47772 0.48924 0.49454 0.50005 0.52366 Eigenvalues --- 0.53274 0.54097 0.55930 0.56843 0.61265 Eigenvalues --- 0.63587 0.66903 1.26401 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 116 115 114 113 112 111 110 109 108 107 RFO step: Lambda=-5.02322449D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 7.57831360D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004387 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 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0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13035 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00001 0.00001 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000293 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-7.661537D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720568 2.572122 2 9 0 -3.568670 -1.110809 1.745507 3 9 0 -7.012471 -1.111384 -1.422003 4 8 0 -0.870879 0.268649 -1.268125 5 7 0 -2.116393 2.042197 0.709479 6 7 0 1.546308 -1.023599 0.239126 7 7 0 -1.807994 2.736024 -0.408214 8 7 0 -3.470258 3.763697 0.716486 9 7 0 8.641693 0.969476 -1.663940 10 6 0 -1.557702 -0.217205 -0.142849 11 6 0 -0.888934 -1.569568 0.262732 12 6 0 -1.426317 0.804078 1.011960 13 6 0 -3.036610 -0.461802 -0.473753 14 6 0 -0.805611 -2.526545 -0.929601 15 6 0 0.475069 -1.390082 0.874456 16 6 0 -3.968622 -0.892787 0.471561 17 6 0 -3.517894 -0.263976 -1.770261 18 6 0 2.648264 -0.974204 1.063728 19 6 0 -5.305123 -1.117985 0.185317 20 6 0 -4.850765 -0.476821 -2.109098 21 6 0 -3.108948 2.666755 1.363165 22 6 0 2.400799 -1.320521 2.369778 23 6 0 -5.723939 -0.900681 -1.119213 24 6 0 3.942816 -0.566295 0.498529 25 6 0 -2.650103 3.756354 -0.359944 26 6 0 5.123696 -0.597643 1.256102 27 6 0 4.007720 -0.131832 -0.833852 28 6 0 6.332102 -0.203613 0.705819 29 6 0 5.211402 0.263905 -1.395424 30 6 0 6.383525 0.231300 -0.627081 31 6 0 7.628245 0.638132 -1.199062 32 1 0 -1.532959 -2.012617 1.028636 33 1 0 -0.366523 1.026411 1.160751 34 1 0 -1.844491 0.412593 1.939203 35 1 0 -0.148426 -2.116404 -1.697683 36 1 0 -1.795871 -2.689922 -1.362444 37 1 0 -0.407182 -3.492145 -0.607349 38 1 0 -1.058950 1.225568 -1.330592 39 1 0 -2.811902 0.059130 -2.526910 40 1 0 -5.991243 -1.450717 0.954930 41 1 0 -5.211335 -0.319923 -3.119406 42 1 0 -3.524160 2.297180 2.290488 43 1 0 3.083840 -1.358013 3.206304 44 1 0 -2.663359 4.517499 -1.128011 45 1 0 5.106093 -0.938874 2.285911 46 1 0 3.096015 -0.108608 -1.420121 47 1 0 7.239276 -0.232757 1.299897 48 1 0 5.250671 0.599768 -2.426272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617820 4.273519 6.296612 0.000000 5 N 5.082404 3.622694 6.201602 2.933888 0.000000 6 N 2.562503 5.332897 8.718930 3.128019 4.799554 7 N 5.939289 4.747275 6.551099 2.775891 1.351201 8 N 7.163215 4.982908 6.394281 4.786524 2.190105 9 N 9.353918 12.846979 15.793712 9.546562 11.068887 10 C 3.866008 2.899726 5.673649 1.405001 2.478608 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678894 2.965562 6.387353 2.407070 1.449358 13 C 5.018246 2.372638 4.138672 2.419706 2.918364 14 C 3.914641 4.098171 6.385159 2.816375 5.027737 15 C 1.750890 4.145907 7.836749 3.025495 4.303886 16 C 5.228882 1.352935 3.591432 3.737841 3.478719 17 C 6.258848 3.616673 3.612679 2.746365 3.664935 18 C 2.538598 6.255697 9.976345 4.400748 5.650321 19 C 6.534258 2.334420 2.344900 4.868036 4.519900 20 C 7.402936 4.111410 2.355364 4.135512 4.665472 21 C 5.965220 3.824593 6.104832 4.205181 1.342587 22 C 1.712817 6.005685 10.150418 5.144286 5.871073 23 C 7.495344 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633732 11.135702 5.195176 6.600208 25 C 7.080868 5.382003 6.622167 4.019268 2.089699 26 C 4.705557 8.721243 12.438759 6.561792 7.725701 27 C 4.975190 8.063075 11.079262 4.914235 6.679300 28 C 6.080284 9.996461 13.543607 7.483476 8.741896 29 C 6.293191 9.425760 12.301024 6.083614 7.828763 30 C 6.768108 10.318750 13.486563 7.282767 8.792858 31 C 8.193125 11.708979 14.746561 8.507432 10.028555 32 H 2.769298 2.339077 6.069835 3.304185 4.108987 33 H 3.283190 3.894020 7.443749 2.593842 2.073045 34 H 3.416194 2.308910 6.350451 3.354936 2.059554 35 H 4.380748 4.956294 6.942707 2.528821 5.192426 36 H 4.784367 3.910981 5.450527 3.101233 5.175766 37 H 3.818541 4.604530 7.068347 3.846454 5.940066 38 H 5.212950 4.606488 6.396414 0.977224 2.438639 39 H 6.468243 4.493885 4.498411 2.322932 3.858822 40 H 6.935517 2.570877 2.609188 5.840919 5.222563 41 H 8.358547 5.195308 2.598399 4.755336 5.460644 42 H 5.871145 3.451576 6.129373 4.880427 2.132231 43 H 2.447696 6.815492 11.109344 6.189212 6.696118 44 H 8.014970 6.383929 7.119377 4.613604 3.130920 45 H 4.437185 8.693279 12.674303 7.057866 7.970962 46 H 4.904185 7.446047 10.158102 3.987689 6.027467 47 H 6.780323 10.852706 14.535921 8.521781 9.646375 48 H 7.116510 9.905079 12.422611 6.238936 8.135551 6 7 8 9 10 6 N 0.000000 7 N 5.079877 0.000000 8 N 6.950684 2.254814 0.000000 9 N 7.611734 10.672089 12.655965 0.000000 10 C 3.229714 2.975672 4.499323 10.380249 0.000000 11 C 2.495805 4.453421 5.942461 10.049460 1.562252 12 C 3.574097 2.427960 3.608926 10.418859 1.547212 13 C 4.671932 3.426352 4.411300 11.825728 1.535087 14 C 3.025936 5.382494 7.026883 10.100146 2.552973 15 C 1.298270 4.886959 6.492457 8.871567 2.557871 16 C 5.521375 4.313999 4.689478 12.924721 2.578070 17 C 5.500982 3.711998 4.733744 12.222449 2.548138 18 C 1.377213 5.982527 7.746263 6.865803 4.440610 19 C 6.852292 5.237898 5.242108 14.222901 3.868109 20 C 6.836349 4.740658 5.279368 13.577053 3.844191 21 C 6.045955 2.198878 1.323639 12.252415 3.604395 22 C 2.314734 6.471996 7.940526 7.775842 4.816672 23 C 7.397072 5.391268 5.495935 14.497089 4.333354 24 C 2.453501 6.693228 8.587782 5.395768 5.548777 25 C 6.388794 1.323839 1.353296 11.703493 4.126698 26 C 3.743446 7.869664 9.652384 4.833095 6.836876 27 C 2.829325 6.498330 8.573147 4.834835 5.608805 28 C 4.877909 8.726035 10.574777 3.510855 7.935327 29 C 4.214538 7.507188 9.595829 3.512382 6.900810 30 C 5.071859 8.568694 10.553674 2.592162 7.968608 31 C 6.466815 9.698928 11.688253 1.163175 9.285947 32 H 3.329169 4.968881 6.100522 10.939213 2.143944 33 H 2.951416 2.731715 4.162124 9.440873 2.159829 34 H 4.055912 3.303034 3.920211 11.101928 2.194046 35 H 2.795993 5.288001 7.172055 9.316114 2.830287 36 H 4.063473 5.509227 6.983890 11.064575 2.767393 37 H 3.259810 6.386862 7.986377 10.144189 3.502097 38 H 3.782873 1.921802 4.055495 9.709746 1.934187 39 H 5.274207 3.558436 4.967582 11.522078 2.707975 40 H 7.583501 6.073429 5.796753 15.061163 4.731063 41 H 7.578960 5.317152 5.866973 13.988828 4.713754 42 H 6.398851 3.228127 2.151990 12.861114 4.013754 43 H 3.358569 7.331843 8.682586 7.747658 5.836281 44 H 7.091835 2.103191 2.149762 11.860855 4.960892 45 H 4.107137 8.280566 9.906112 5.634145 7.129224 46 H 2.447835 5.758922 7.916803 5.654755 4.827038 47 H 5.844703 9.673903 11.445791 3.492344 8.914515 48 H 4.843757 7.645973 9.794998 3.495262 7.227407 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531145 3.904866 3.073811 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825841 4.489545 17 C 3.570583 3.640904 1.397033 3.630758 4.919999 18 C 3.675298 4.446029 5.911361 4.279295 2.220710 19 C 4.439893 4.407131 2.451755 4.844863 5.827484 20 C 4.745080 4.807136 2.442487 4.685708 6.172532 21 C 4.907732 2.534592 3.628687 6.126377 5.435249 22 C 3.914589 4.583056 6.195844 4.756202 2.439111 23 C 5.072914 5.090939 2.798387 5.183564 6.530079 24 C 4.940441 5.564991 7.047598 5.331950 3.584022 25 C 5.644012 3.477888 4.237355 6.572783 6.146238 26 C 6.171154 6.702768 8.342748 6.607166 4.731104 27 C 5.219847 5.814784 7.061242 5.376985 4.120817 28 C 7.362439 7.829574 9.446206 7.682288 5.978376 29 C 6.582188 7.081426 8.331016 6.648913 5.506439 30 C 7.544769 8.000510 9.446842 7.705900 6.308196 31 C 8.919256 9.322084 10.745932 9.012087 7.718877 32 H 1.094381 2.818762 2.631191 2.151244 2.107960 33 H 2.796150 1.093038 3.466373 4.145583 2.574816 34 H 2.766334 1.089913 2.829854 4.236489 3.124689 35 H 2.165782 4.183824 3.546451 1.090898 2.744483 36 H 2.172309 4.240566 2.700689 1.093005 3.442451 37 H 2.164585 4.703013 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781974 3.749276 39 H 3.759331 3.872776 2.130099 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621356 6.467097 41 H 5.628820 5.714711 3.427687 5.392108 7.030744 42 H 5.099799 2.874880 3.935825 6.405295 5.620932 43 H 4.948970 5.461803 7.197633 5.796465 3.499176 44 H 6.491158 4.460857 5.035952 7.287603 6.982773 45 H 6.358567 6.879913 8.610862 6.914366 4.862322 46 H 4.565765 5.215313 6.215258 4.616244 3.711686 47 H 8.302443 8.732149 10.430346 8.657501 6.875674 48 H 7.044964 7.513012 8.580110 6.977995 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643829 6.823299 0.000000 19 C 1.385239 2.783487 8.003039 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768864 4.309846 6.818484 4.531530 4.997260 22 C 6.660008 7.299803 1.373659 8.012124 8.564890 23 C 2.368916 2.386607 8.652422 1.387236 1.386348 24 C 7.918218 7.803909 1.470274 9.269673 9.172502 25 C 4.903509 4.348000 7.244149 5.577242 5.081558 26 C 9.130874 9.162275 2.511289 10.496552 10.527538 27 C 8.118201 7.584800 2.481637 9.420205 8.956452 28 C 10.326410 10.156624 3.780552 11.684691 11.534943 29 C 9.439089 8.753271 3.761651 10.724069 10.114604 30 C 10.470794 9.979491 4.273669 11.794280 11.353726 31 C 11.816176 11.197164 5.702636 13.125261 12.561727 32 H 2.738030 3.851173 4.308382 3.967465 4.817872 33 H 4.139253 4.493002 3.619505 5.471716 5.749787 34 H 2.893082 4.125306 4.782730 4.170703 5.120302 35 H 4.560346 3.845786 4.092858 5.579790 4.996948 36 H 3.363646 3.002814 5.346057 4.145045 3.845476 37 H 4.539225 4.631411 4.297473 5.500435 5.576097 38 H 4.025093 2.908343 4.931044 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653322 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698910 4.800963 7.092651 4.389412 5.367619 43 H 7.578421 8.339424 2.219836 8.919567 9.591036 44 H 5.790815 4.899513 7.948324 6.361009 5.539903 45 H 9.254428 9.554117 2.745160 10.622523 10.893513 46 H 7.355439 6.624992 2.668190 8.612513 7.985085 47 H 11.257831 11.186757 4.656492 12.624891 12.563834 48 H 9.778575 8.835391 4.629256 11.008900 10.163595 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072176 8.852157 0.000000 24 C 7.805612 2.539339 9.806888 0.000000 25 C 2.089705 7.664049 5.631424 7.930249 0.000000 26 C 8.856872 3.029355 11.108787 1.403345 9.055432 27 C 7.956503 3.776032 9.766153 1.402929 7.724583 28 C 9.889617 4.412639 12.213302 2.425529 9.874066 29 C 9.089099 4.958491 11.000647 2.426026 8.664449 30 C 9.999977 5.220289 12.170220 2.803608 9.700711 31 C 11.223530 6.625642 13.440801 4.232594 10.773665 32 H 4.948956 4.213325 4.838799 5.688319 6.037979 33 H 3.201967 3.824645 6.133011 4.641730 3.870379 34 H 2.648002 4.605602 5.111626 6.043731 4.137127 35 H 6.404068 4.865821 5.735761 4.895349 6.522056 36 H 6.151999 5.780724 4.323224 6.395743 6.579452 37 H 7.008174 4.632925 5.936800 5.357802 7.591616 38 H 3.679108 5.669670 5.131057 5.619085 3.143056 39 H 4.692614 7.283766 3.373841 7.427695 4.288518 40 H 5.042604 8.511470 2.162420 9.983789 6.325006 41 H 5.782189 9.438057 2.144951 9.846249 5.548925 42 H 1.081164 6.942563 5.166373 8.195507 3.149278 43 H 7.612262 1.080614 9.823249 2.949017 8.470712 44 H 3.135245 8.483083 6.222854 8.493064 1.081409 45 H 9.018809 2.733368 11.352793 2.164893 9.444802 46 H 7.345126 4.039231 8.860559 2.146571 7.005695 47 H 10.746948 5.073335 13.203907 3.408825 10.792029 48 H 9.408267 5.900116 11.153557 3.409494 8.755340 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426883 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140467 8.076873 7.519642 8.393287 33 H 5.726181 4.945096 6.825797 6.182936 7.027923 34 H 7.074096 6.498816 8.292021 7.805605 8.620842 35 H 6.231112 4.685966 7.171668 5.872392 7.023125 36 H 7.688616 6.364346 8.747764 7.604475 8.716467 37 H 6.514691 5.552869 7.612936 6.804223 7.744554 38 H 6.945516 5.268817 7.798536 6.343998 7.541480 39 H 8.815683 7.029236 9.702184 8.105282 9.391212 40 H 11.151696 10.242972 12.388791 11.574254 12.588361 41 H 11.226534 9.500006 12.161283 10.580473 11.872502 42 H 9.177983 8.508279 10.291308 9.696917 10.532914 43 H 2.922749 4.322029 4.258670 5.322879 5.301762 44 H 9.617011 8.136714 10.323281 8.954129 10.023399 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344807 3.257870 0.000000 34 H 9.981598 2.609182 1.779648 0.000000 35 H 8.265150 3.059497 4.253880 4.743354 0.000000 36 H 9.995829 2.499026 4.713881 4.530876 1.776339 37 H 9.054137 2.476454 4.852337 4.878296 1.774386 38 H 8.708027 4.034412 2.593436 3.459705 3.483186 39 H 10.540166 4.309262 4.529278 4.583339 3.537608 40 H 13.946091 4.494159 6.149471 4.651481 6.451202 41 H 13.017696 5.796716 6.603375 6.120600 5.557129 42 H 11.802777 4.912383 3.586339 2.548795 6.839650 43 H 6.636525 5.146414 4.666344 5.387860 5.922144 44 H 10.998711 6.969315 4.764618 5.189277 7.117449 45 H 4.581838 6.841832 5.922656 7.089237 6.698176 46 H 4.598652 5.572168 4.465237 5.997108 3.825530 47 H 2.674798 8.955087 7.710580 9.129075 8.192176 48 H 2.675887 8.048515 6.678446 8.332691 6.087585 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984360 4.817125 0.000000 39 H 3.153662 4.698824 2.421694 0.000000 40 H 4.950455 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418885 7.185353 4.509749 5.359432 4.681555 43 H 6.816085 5.593363 6.664910 8.344928 9.350637 44 H 7.263223 8.337615 3.667694 4.675045 7.143744 45 H 8.000860 6.729513 7.468042 9.319544 11.188582 46 H 5.531460 4.937742 4.364833 6.013036 9.487907 47 H 9.734454 8.528160 8.826479 10.758989 13.290939 48 H 7.849047 7.215506 6.434552 8.081306 11.917117 41 42 43 44 45 41 H 0.000000 42 H 6.242014 0.000000 43 H 10.483423 7.606892 0.000000 44 H 5.818805 4.166165 9.291836 0.000000 45 H 11.664041 9.217013 2.261042 10.089165 0.000000 46 H 8.481997 7.961353 4.792178 7.393009 4.297025 47 H 13.211947 11.101054 4.708316 11.248193 2.453832 48 H 10.525201 10.105775 6.344603 8.925579 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740331 0.0625451 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5795606096 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3159 609. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3515 813. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.56D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000002385 -0.000001789 2 9 0.000000360 -0.000001726 -0.000000358 3 9 -0.000000122 0.000001097 0.000000275 4 8 -0.000000238 0.000001103 0.000000399 5 7 0.000000077 -0.000000767 0.000002248 6 7 0.000000202 -0.000000225 -0.000001177 7 7 -0.000000078 0.000000279 0.000002714 8 7 0.000000012 -0.000000705 0.000004079 9 7 -0.000000204 0.000001830 -0.000000517 10 6 0.000000119 0.000000074 0.000000191 11 6 0.000000093 -0.000000276 -0.000001171 12 6 0.000000159 -0.000000946 0.000001066 13 6 0.000000006 0.000000369 0.000000075 14 6 -0.000000049 0.000000760 -0.000002145 15 6 0.000000080 -0.000000835 -0.000001110 16 6 -0.000000062 -0.000000686 0.000000072 17 6 -0.000000347 0.000001523 0.000000338 18 6 0.000000134 -0.000000871 -0.000001304 19 6 0.000000123 -0.000000330 -0.000000041 20 6 -0.000000427 0.000001743 0.000000527 21 6 0.000000084 -0.000001296 0.000003149 22 6 0.000000539 -0.000002133 -0.000001496 23 6 -0.000000174 0.000000873 0.000000053 24 6 0.000000126 -0.000000345 -0.000001136 25 6 -0.000000208 0.000000130 0.000004256 26 6 0.000000199 -0.000001064 -0.000001307 27 6 -0.000000159 0.000000879 -0.000000693 28 6 0.000000183 -0.000000497 -0.000001116 29 6 -0.000000267 0.000001450 -0.000000540 30 6 -0.000000048 0.000000793 -0.000000855 31 6 -0.000000392 0.000001262 -0.000000513 32 1 0.000000213 -0.000001002 -0.000001541 33 1 0.000000139 -0.000001096 0.000001103 34 1 0.000000294 -0.000001888 0.000000773 35 1 -0.000000222 0.000001564 -0.000001845 36 1 -0.000000157 0.000001198 -0.000002115 37 1 -0.000000015 0.000000545 -0.000003070 38 1 -0.000000250 0.000001221 0.000001407 39 1 -0.000000399 0.000002229 0.000000629 40 1 0.000000191 -0.000001084 -0.000000278 41 1 -0.000000504 0.000002708 0.000000678 42 1 0.000000272 -0.000002266 0.000002842 43 1 0.000000594 -0.000002902 -0.000001700 44 1 -0.000000302 0.000000893 0.000004716 45 1 0.000000404 -0.000001994 -0.000001667 46 1 -0.000000215 0.000001402 -0.000000512 47 1 0.000000231 -0.000001007 -0.000001359 48 1 -0.000000427 0.000002401 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001283 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 0.000000040 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 20 117 DE= -9.09D-12 DEPred=-7.66D-12 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.33D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 0 Eigenvalues --- 0.00082 0.00244 0.00299 0.00349 0.00527 Eigenvalues --- 0.00570 0.00962 0.01302 0.01486 0.01492 Eigenvalues --- 0.01801 0.01932 0.01962 0.02056 0.02065 Eigenvalues --- 0.02125 0.02135 0.02159 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02225 0.02233 Eigenvalues --- 0.02242 0.02261 0.02268 0.02287 0.02466 Eigenvalues --- 0.02506 0.02689 0.02821 0.02902 0.03877 Eigenvalues --- 0.04780 0.04951 0.05453 0.05598 0.05679 Eigenvalues --- 0.05826 0.05838 0.06259 0.06501 0.06972 Eigenvalues --- 0.07345 0.08190 0.08290 0.09329 0.12288 Eigenvalues --- 0.14140 0.14678 0.15726 0.15971 0.16001 Eigenvalues --- 0.16003 0.16005 0.16009 0.16011 0.16013 Eigenvalues --- 0.16057 0.16079 0.16140 0.16851 0.17275 Eigenvalues --- 0.17751 0.18821 0.19901 0.21962 0.22177 Eigenvalues --- 0.22686 0.22768 0.23388 0.23820 0.24114 Eigenvalues --- 0.24272 0.24682 0.24843 0.24901 0.25025 Eigenvalues --- 0.25077 0.25757 0.25818 0.26179 0.26785 Eigenvalues --- 0.27817 0.28358 0.29438 0.29595 0.30858 Eigenvalues --- 0.32549 0.32781 0.34145 0.34436 0.34475 Eigenvalues --- 0.34507 0.34541 0.34825 0.34982 0.35304 Eigenvalues --- 0.35394 0.35426 0.35473 0.35511 0.35531 Eigenvalues --- 0.35567 0.35629 0.35790 0.36027 0.36086 Eigenvalues --- 0.36566 0.41346 0.42096 0.42232 0.42412 Eigenvalues --- 0.42933 0.44073 0.45042 0.45570 0.46370 Eigenvalues --- 0.46692 0.46756 0.47326 0.47483 0.47623 Eigenvalues --- 0.47759 0.48895 0.49448 0.49947 0.52319 Eigenvalues --- 0.53196 0.54068 0.55875 0.56826 0.61259 Eigenvalues --- 0.63581 0.66877 1.26322 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 117 116 115 114 113 112 111 110 109 108 RFO step: Lambda=-2.38856187D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34344 0.65656 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 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65194 0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 -0.00000 0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19240 0.00000 -0.00000 0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 -0.00000 0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 -0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 -0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 -0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 -0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 -0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -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 0.000199 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-1.633764D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572124 2 9 0 -3.568668 -1.110797 1.745513 3 9 0 -7.012475 -1.111383 -1.421989 4 8 0 -0.870879 0.268633 -1.268134 5 7 0 -2.116383 2.042199 0.709462 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807983 2.736015 -0.408238 8 7 0 -3.470235 3.763709 0.716463 9 7 0 8.641681 0.969512 -1.663928 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569573 0.262737 12 6 0 -1.426311 0.804078 1.011950 13 6 0 -3.036610 -0.461807 -0.473752 14 6 0 -0.805616 -2.526558 -0.929590 15 6 0 0.475067 -1.390088 0.874460 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517896 -0.263988 -1.770260 18 6 0 2.648261 -0.974210 1.063730 19 6 0 -5.305125 -1.117979 0.185327 20 6 0 -4.850769 -0.476832 -2.109094 21 6 0 -3.108930 2.666768 1.363148 22 6 0 2.400800 -1.320532 2.369778 23 6 0 -5.723942 -0.900682 -1.119204 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650084 3.756352 -0.359971 26 6 0 5.123701 -0.597689 1.256090 27 6 0 4.007706 -0.131779 -0.833833 28 6 0 6.332104 -0.203650 0.705809 29 6 0 5.211385 0.263968 -1.395402 30 6 0 6.383517 0.231318 -0.627074 31 6 0 7.628235 0.638160 -1.199052 32 1 0 -1.532963 -2.012616 1.028644 33 1 0 -0.366517 1.026408 1.160739 34 1 0 -1.844486 0.412601 1.939196 35 1 0 -0.148428 -2.116425 -1.697674 36 1 0 -1.795876 -2.689933 -1.362434 37 1 0 -0.407192 -3.492158 -0.607332 38 1 0 -1.058946 1.225552 -1.330606 39 1 0 -2.811905 0.059110 -2.526913 40 1 0 -5.991245 -1.450704 0.954944 41 1 0 -5.211341 -0.319940 -3.119401 42 1 0 -3.524140 2.297203 2.290476 43 1 0 3.083841 -1.358023 3.206304 44 1 0 -2.663338 4.517492 -1.128043 45 1 0 5.106105 -0.938966 2.285883 46 1 0 3.095994 -0.108520 -1.420090 47 1 0 7.239285 -0.232830 1.299875 48 1 0 5.250647 0.599874 -2.426236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799544 7 N 5.939300 4.747275 6.551099 2.775889 1.351201 8 N 7.163227 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846969 15.793710 9.546553 11.068856 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633727 11.135701 5.195174 6.600195 25 C 7.080880 5.382007 6.622173 4.019268 2.089699 26 C 4.705557 8.721244 12.438760 6.561799 7.725712 27 C 4.975189 8.063061 11.079257 4.914218 6.679251 28 C 6.080284 9.996459 13.543608 7.483480 8.741898 29 C 6.293190 9.425745 12.301019 6.083597 7.828713 30 C 6.768107 10.318742 13.486561 7.282761 8.792833 31 C 8.193124 11.708969 14.746559 8.507424 10.028526 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956295 6.942712 2.528822 5.192427 36 H 4.784363 3.910984 5.450530 3.101230 5.175766 37 H 3.818532 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451584 6.129383 4.880429 2.132232 43 H 2.447697 6.815491 11.109345 6.189218 6.696123 44 H 8.014981 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693286 12.674306 7.057880 7.970996 46 H 4.904184 7.446027 10.158094 3.987658 6.027392 47 H 6.780323 10.852709 14.535924 8.521790 9.646392 48 H 7.116509 9.905060 12.422604 6.238910 8.135480 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672056 12.655919 0.000000 10 C 3.229710 2.975672 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418837 1.547212 13 C 4.671929 3.426352 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.314000 4.689486 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222445 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237899 5.242118 14.222895 3.868109 20 C 6.836349 4.740659 5.279378 13.577051 3.844191 21 C 6.045945 2.198878 1.323639 12.252376 3.604398 22 C 2.314734 6.472002 7.940529 7.775840 4.816675 23 C 7.397071 5.391269 5.495945 14.497085 4.333354 24 C 2.453501 6.693215 8.587764 5.395767 5.548773 25 C 6.388783 1.323839 1.353296 11.703450 4.126699 26 C 3.743444 7.869677 9.652394 4.833095 6.836880 27 C 2.829327 6.498278 8.573088 4.834835 5.608788 28 C 4.877908 8.726039 10.574776 3.510855 7.935329 29 C 4.214540 7.507133 9.595764 3.512382 6.900793 30 C 5.071859 8.568668 10.553639 2.592162 7.968600 31 C 6.466815 9.698897 11.688212 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440848 2.159829 34 H 4.055905 3.303033 3.920211 11.101907 2.194045 35 H 2.795995 5.288000 7.172059 9.316124 2.830288 36 H 4.063476 5.509225 6.983895 11.064585 2.767392 37 H 3.259818 6.386861 7.986380 10.144210 3.502097 38 H 3.782868 1.921801 4.055495 9.709729 1.934187 39 H 5.274206 3.558436 4.967589 11.522075 2.707974 40 H 7.583499 6.073430 5.796763 15.061157 4.731064 41 H 7.578960 5.317152 5.866983 13.988827 4.713754 42 H 6.398841 3.228127 2.151990 12.861076 4.013757 43 H 3.358569 7.331849 8.682589 7.747655 5.836285 44 H 7.091824 2.103190 2.149762 11.860809 4.960892 45 H 4.107133 8.280604 9.906151 5.634145 7.129236 46 H 2.447839 5.758838 7.916715 5.654755 4.827010 47 H 5.844701 9.673922 11.445807 3.492344 8.914521 48 H 4.843759 7.645893 9.794907 3.495262 7.227384 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583061 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702777 8.342751 6.607157 4.731103 27 C 5.219849 5.814747 7.061230 5.377007 4.120818 28 C 7.362438 7.829575 9.446207 7.682284 5.978375 29 C 6.582190 7.081390 8.331004 6.648934 5.506440 30 C 7.544770 8.000492 9.446837 7.705909 6.308196 31 C 8.919256 9.322064 10.745926 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982772 45 H 6.358562 6.879940 8.610870 6.914344 4.862319 46 H 4.565770 5.215256 6.215239 4.616282 3.711688 47 H 8.302441 8.732162 10.430351 8.657491 6.875673 48 H 7.044968 7.512962 8.580093 6.978026 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309852 6.818476 4.531539 4.997268 22 C 6.660008 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903514 4.348005 7.244142 5.577247 5.081564 26 C 9.130876 9.162279 2.511289 10.496553 10.527541 27 C 8.118190 7.584792 2.481637 9.420196 8.956447 28 C 10.326410 10.156627 3.780551 11.684691 11.534946 29 C 9.439077 8.753263 3.761651 10.724060 10.114598 30 C 10.470788 9.979488 4.273669 11.794275 11.353724 31 C 11.816169 11.197160 5.702636 13.125255 12.561725 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749788 34 H 2.893081 4.125304 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297476 5.500434 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092643 4.389422 5.367627 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790820 4.899517 7.948317 6.361014 5.539909 45 H 9.254434 9.554124 2.745159 10.622527 10.893518 46 H 7.355422 6.624978 2.668190 8.612500 7.985075 47 H 11.257834 11.186763 4.656491 12.624893 12.563838 48 H 9.778559 8.835379 4.629256 11.008887 10.163587 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805595 2.539339 9.806886 0.000000 25 C 2.089705 7.664053 5.631430 7.930232 0.000000 26 C 8.856881 3.029355 11.108788 1.403345 9.055444 27 C 7.956449 3.776030 9.766147 1.402929 7.724524 28 C 9.889617 4.412638 12.213303 2.425529 9.874068 29 C 9.089042 4.958489 11.000640 2.426026 8.664385 30 C 9.999947 5.220287 12.170217 2.803607 9.700678 31 C 11.223494 6.625640 13.440798 4.232593 10.773627 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641717 3.870379 34 H 2.648002 4.605606 5.111624 6.043721 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522057 36 H 6.152004 5.780723 4.323226 6.395746 6.579452 37 H 7.008177 4.632921 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325012 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942565 5.166383 8.195490 3.149278 43 H 7.612265 1.080614 9.823250 2.949016 8.470717 44 H 3.135245 8.483087 6.222860 8.493048 1.081409 45 H 9.018844 2.733369 11.352797 2.164893 9.444841 46 H 7.345046 4.039229 8.860549 2.146571 7.005605 47 H 10.746964 5.073336 13.203910 3.408825 10.792048 48 H 9.408188 5.900114 11.153547 3.409494 8.755248 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393289 33 H 5.726192 4.945052 6.825799 6.182893 7.027901 34 H 7.074104 6.498783 8.292023 7.805572 8.620825 35 H 6.231101 4.685989 7.171662 5.872414 7.023133 36 H 7.688608 6.364364 8.747759 7.604494 8.716475 37 H 6.514680 5.552906 7.612932 6.804259 7.744572 38 H 6.945526 5.268785 7.798540 6.343966 7.541466 39 H 8.815687 7.029229 9.702188 8.105275 9.391210 40 H 11.151696 10.242963 12.388791 11.574245 12.588355 41 H 11.226538 9.500002 12.161286 10.580470 11.872502 42 H 9.177990 8.508229 10.291306 9.696863 10.532884 43 H 2.922750 4.322026 4.258670 5.322875 5.301759 44 H 9.617024 8.136652 10.323283 8.954062 10.023365 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344783 3.257869 0.000000 34 H 9.981579 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309261 4.529279 4.583337 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451206 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802741 4.912387 3.586337 2.548796 6.839654 43 H 6.636522 5.146414 4.666350 5.387865 5.922140 44 H 10.998670 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841827 5.922688 7.089262 6.698153 46 H 4.598652 5.572173 4.465167 5.997058 3.825573 47 H 2.674798 8.955085 7.710594 9.129086 8.192164 48 H 2.675887 8.048520 6.678387 8.332646 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950459 6.147348 6.059179 4.950865 0.000000 41 H 4.513225 6.281187 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359437 4.681565 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143749 45 H 8.000840 6.729481 7.468064 9.319552 11.188585 46 H 5.531492 4.937802 4.364777 6.013021 9.487894 47 H 9.734443 8.528146 8.826492 10.758995 13.290941 48 H 7.849076 7.215558 6.434505 8.081294 11.917104 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664046 9.217046 2.261047 10.089206 0.000000 46 H 8.481990 7.961279 4.792173 7.392915 4.297025 47 H 13.211952 11.101067 4.708317 11.248213 2.453834 48 H 10.525195 10.105701 6.344598 8.925481 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797650461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2319 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 597. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2340 1768. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000487 -0.000002385 -0.000001623 2 9 0.000000339 -0.000001750 -0.000000315 3 9 -0.000000184 0.000001087 0.000000234 4 8 -0.000000218 0.000001115 0.000000476 5 7 -0.000000023 -0.000000737 0.000002420 6 7 0.000000073 -0.000000197 -0.000001143 7 7 -0.000000085 0.000000333 0.000002818 8 7 0.000000021 -0.000000880 0.000004220 9 7 -0.000000318 0.000001774 -0.000000464 10 6 -0.000000019 0.000000062 0.000000136 11 6 0.000000088 -0.000000295 -0.000001246 12 6 0.000000164 -0.000001041 0.000001068 13 6 -0.000000042 0.000000337 0.000000175 14 6 -0.000000071 0.000000830 -0.000002128 15 6 0.000000203 -0.000000806 -0.000001283 16 6 0.000000074 -0.000000575 -0.000000119 17 6 -0.000000292 0.000001513 0.000000423 18 6 0.000000191 -0.000000922 -0.000001294 19 6 0.000000061 -0.000000353 -0.000000077 20 6 -0.000000344 0.000001784 0.000000461 21 6 0.000000102 -0.000001312 0.000003073 22 6 0.000000433 -0.000002142 -0.000001514 23 6 -0.000000168 0.000000837 0.000000222 24 6 0.000000124 -0.000000358 -0.000001087 25 6 -0.000000183 0.000000245 0.000004005 26 6 0.000000218 -0.000001022 -0.000001318 27 6 -0.000000146 0.000000865 -0.000000715 28 6 0.000000122 -0.000000471 -0.000001158 29 6 -0.000000231 0.000001428 -0.000000561 30 6 -0.000000109 0.000000759 -0.000000778 31 6 -0.000000199 0.000001340 -0.000000614 32 1 0.000000229 -0.000001022 -0.000001518 33 1 0.000000175 -0.000001099 0.000001094 34 1 0.000000315 -0.000001867 0.000000769 35 1 -0.000000226 0.000001545 -0.000001845 36 1 -0.000000144 0.000001188 -0.000002107 37 1 0.000000006 0.000000531 -0.000003082 38 1 -0.000000262 0.000001193 0.000001400 39 1 -0.000000423 0.000002238 0.000000605 40 1 0.000000208 -0.000001086 -0.000000264 41 1 -0.000000512 0.000002713 0.000000657 42 1 0.000000335 -0.000002243 0.000002763 43 1 0.000000580 -0.000002896 -0.000001692 44 1 -0.000000321 0.000000946 0.000004704 45 1 0.000000410 -0.000001973 -0.000001649 46 1 -0.000000240 0.000001385 -0.000000540 47 1 0.000000229 -0.000000996 -0.000001344 48 1 -0.000000424 0.000002383 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004704 RMS 0.000001281 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 0.000000016 Search for a local minimum. Step number 118 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 19 20 118 DE= 2.82D-11 DEPred=-1.63D-11 R=-1.73D+00 Trust test=-1.73D+00 RLast= 8.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 0 Eigenvalues --- 0.00072 0.00210 0.00304 0.00349 0.00532 Eigenvalues --- 0.00573 0.00964 0.01304 0.01483 0.01497 Eigenvalues --- 0.01801 0.01933 0.01961 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02181 0.02192 0.02202 0.02226 0.02233 Eigenvalues --- 0.02242 0.02261 0.02269 0.02288 0.02471 Eigenvalues --- 0.02506 0.02690 0.02825 0.02902 0.03884 Eigenvalues --- 0.04828 0.04958 0.05453 0.05601 0.05683 Eigenvalues --- 0.05813 0.05843 0.06262 0.06505 0.06973 Eigenvalues --- 0.07343 0.08193 0.08302 0.09332 0.12385 Eigenvalues --- 0.14624 0.14680 0.15778 0.15970 0.16001 Eigenvalues --- 0.16003 0.16005 0.16009 0.16011 0.16013 Eigenvalues --- 0.16064 0.16080 0.16143 0.16854 0.17314 Eigenvalues --- 0.17772 0.18821 0.19952 0.21963 0.22270 Eigenvalues --- 0.22729 0.22924 0.23390 0.23908 0.24117 Eigenvalues --- 0.24356 0.24685 0.24872 0.24902 0.25030 Eigenvalues --- 0.25083 0.25761 0.25819 0.26266 0.26784 Eigenvalues --- 0.27834 0.28413 0.29437 0.29586 0.30967 Eigenvalues --- 0.32633 0.32800 0.34329 0.34437 0.34484 Eigenvalues --- 0.34522 0.34543 0.34830 0.34985 0.35318 Eigenvalues --- 0.35396 0.35426 0.35476 0.35516 0.35537 Eigenvalues --- 0.35570 0.35637 0.35830 0.36033 0.36083 Eigenvalues --- 0.36727 0.41356 0.42161 0.42389 0.42440 Eigenvalues --- 0.42936 0.44373 0.45039 0.45571 0.46374 Eigenvalues --- 0.46690 0.46781 0.47330 0.47486 0.47630 Eigenvalues --- 0.47774 0.48945 0.49458 0.50025 0.52384 Eigenvalues --- 0.53263 0.54136 0.55944 0.56826 0.61265 Eigenvalues --- 0.63574 0.67018 1.26431 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 118 117 116 115 114 113 112 111 110 109 RFO step: Lambda=-4.49007594D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68492 0.31508 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 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2.04871 R32 2.59584 0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 -0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000057 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.554571D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720581 2.572122 2 9 0 -3.568668 -1.110799 1.745512 3 9 0 -7.012475 -1.111381 -1.421990 4 8 0 -0.870879 0.268636 -1.268133 5 7 0 -2.116384 2.042198 0.709465 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807985 2.736016 -0.408233 8 7 0 -3.470237 3.763707 0.716470 9 7 0 8.641683 0.969507 -1.663929 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888936 -1.569573 0.262735 12 6 0 -1.426311 0.804077 1.011951 13 6 0 -3.036610 -0.461806 -0.473752 14 6 0 -0.805615 -2.526556 -0.929594 15 6 0 0.475067 -1.390088 0.874457 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517897 -0.263986 -1.770260 18 6 0 2.648261 -0.974209 1.063729 19 6 0 -5.305124 -1.117979 0.185325 20 6 0 -4.850770 -0.476829 -2.109094 21 6 0 -3.108931 2.666765 1.363152 22 6 0 2.400799 -1.320532 2.369777 23 6 0 -5.723942 -0.900681 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650087 3.756352 -0.359964 26 6 0 5.123698 -0.597674 1.256095 27 6 0 4.007709 -0.131795 -0.833838 28 6 0 6.332102 -0.203636 0.705813 29 6 0 5.211389 0.263950 -1.395408 30 6 0 6.383518 0.231316 -0.627074 31 6 0 7.628237 0.638156 -1.199053 32 1 0 -1.532963 -2.012617 1.028641 33 1 0 -0.366517 1.026407 1.160740 34 1 0 -1.844485 0.412599 1.939196 35 1 0 -0.148428 -2.116421 -1.697677 36 1 0 -1.795875 -2.689931 -1.362438 37 1 0 -0.407191 -3.492156 -0.607338 38 1 0 -1.058947 1.225555 -1.330604 39 1 0 -2.811906 0.059114 -2.526913 40 1 0 -5.991244 -1.450705 0.954942 41 1 0 -5.211341 -0.319935 -3.119401 42 1 0 -3.524141 2.297198 2.290480 43 1 0 3.083841 -1.358025 3.206303 44 1 0 -2.663341 4.517494 -1.128035 45 1 0 5.106100 -0.938937 2.285892 46 1 0 3.095999 -0.108548 -1.420099 47 1 0 7.239281 -0.232804 1.299884 48 1 0 5.250654 0.599844 -2.426246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082414 3.622694 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128017 4.799545 7 N 5.939299 4.747275 6.551098 2.775890 1.351201 8 N 7.163225 4.982913 6.394290 4.786526 2.190105 9 N 9.353917 12.846970 15.793711 9.546555 11.068860 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678903 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965230 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135701 5.195175 6.600196 25 C 7.080878 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721242 12.438759 6.561797 7.725705 27 C 4.975189 8.063063 11.079259 4.914223 6.679263 28 C 6.080284 9.996458 13.543607 7.483478 8.741893 29 C 6.293190 9.425748 12.301021 6.083602 7.828724 30 C 6.768107 10.318742 13.486562 7.282762 8.792836 31 C 8.193124 11.708970 14.746560 8.507426 10.028530 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593844 2.073045 34 H 3.416203 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942712 2.528822 5.192427 36 H 4.784364 3.910985 5.450530 3.101230 5.175766 37 H 3.818533 4.604530 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871153 3.451583 6.129382 4.880429 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696122 44 H 8.014979 6.383931 7.119382 4.613604 3.130920 45 H 4.437184 8.693282 12.674305 7.057876 7.970982 46 H 4.904184 7.446032 10.158097 3.987667 6.027412 47 H 6.780323 10.852706 14.535923 8.521787 9.646382 48 H 7.116509 9.905064 12.422607 6.238917 8.135497 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672061 12.655925 0.000000 10 C 3.229710 2.975672 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418839 1.547212 13 C 4.671930 3.426351 4.411306 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100156 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689485 12.924715 2.578071 17 C 5.500981 3.711998 4.733752 12.222446 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242117 14.222896 3.868109 20 C 6.836349 4.740658 5.279378 13.577052 3.844191 21 C 6.045946 2.198878 1.323639 12.252381 3.604398 22 C 2.314734 6.472001 7.940527 7.775840 4.816675 23 C 7.397072 5.391268 5.495944 14.497086 4.333354 24 C 2.453501 6.693217 8.587765 5.395767 5.548773 25 C 6.388785 1.323839 1.353296 11.703456 4.126699 26 C 3.743445 7.869670 9.652386 4.833095 6.836878 27 C 2.829326 6.498291 8.573101 4.834835 5.608792 28 C 4.877909 8.726034 10.574770 3.510855 7.935327 29 C 4.214539 7.507146 9.595778 3.512382 6.900797 30 C 5.071859 8.568672 10.553643 2.592162 7.968601 31 C 6.466815 9.698902 11.688217 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440850 2.159829 34 H 4.055905 3.303034 3.920211 11.101909 2.194045 35 H 2.795995 5.288000 7.172059 9.316122 2.830288 36 H 4.063476 5.509225 6.983894 11.064583 2.767392 37 H 3.259818 6.386861 7.986380 10.144207 3.502097 38 H 3.782869 1.921801 4.055496 9.709732 1.934187 39 H 5.274207 3.558436 4.967589 11.522077 2.707974 40 H 7.583499 6.073429 5.796761 15.061158 4.731064 41 H 7.578960 5.317152 5.866983 13.988829 4.713754 42 H 6.398842 3.228127 2.151990 12.861080 4.013757 43 H 3.358569 7.331849 8.682588 7.747656 5.836284 44 H 7.091826 2.103190 2.149762 11.860816 4.960892 45 H 4.107135 8.280590 9.906134 5.634145 7.129231 46 H 2.447838 5.758861 7.916738 5.654755 4.827017 47 H 5.844702 9.673912 11.445795 3.492344 8.914518 48 H 4.843758 7.645913 9.794928 3.495262 7.227390 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564981 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702771 8.342749 6.607161 4.731103 27 C 5.219849 5.814755 7.061233 5.377002 4.120818 28 C 7.362438 7.829571 9.446206 7.682286 5.978375 29 C 6.582190 7.081397 8.331007 6.648929 5.506440 30 C 7.544770 8.000493 9.446838 7.705908 6.308196 31 C 8.919256 9.322066 10.745927 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358563 6.879929 8.610867 6.914352 4.862320 46 H 4.565768 5.215271 6.215245 4.616271 3.711687 47 H 8.302442 8.732154 10.430349 8.657495 6.875673 48 H 7.044967 7.512974 8.580098 6.978018 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309852 6.818476 4.531538 4.997267 22 C 6.660008 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244143 5.577246 5.081563 26 C 9.130874 9.162278 2.511289 10.496552 10.527540 27 C 8.118192 7.584795 2.481637 9.420198 8.956449 28 C 10.326409 10.156626 3.780552 11.684690 11.534945 29 C 9.439080 8.753266 3.761651 10.724062 10.114601 30 C 10.470788 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197162 5.702636 13.125256 12.561726 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749788 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560349 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800970 7.092642 4.389421 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790818 4.899516 7.948318 6.361013 5.539908 45 H 9.254431 9.554122 2.745159 10.622525 10.893517 46 H 7.355426 6.624983 2.668190 8.612504 7.985079 47 H 11.257832 11.186761 4.656491 12.624891 12.563837 48 H 9.778563 8.835383 4.629256 11.008891 10.163590 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631428 7.930234 0.000000 26 C 8.856873 3.029355 11.108788 1.403345 9.055436 27 C 7.956461 3.776031 9.766149 1.402929 7.724538 28 C 9.889611 4.412638 12.213303 2.425529 9.874062 29 C 9.089054 4.958490 11.000642 2.426026 8.664400 30 C 9.999950 5.220288 12.170218 2.803607 9.700682 31 C 11.223499 6.625641 13.440799 4.232594 10.773632 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641717 3.870379 34 H 2.648002 4.605604 5.111624 6.043721 4.137127 35 H 6.404071 4.865818 5.735766 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619080 3.143056 39 H 4.692619 7.283769 3.373841 7.427696 4.288522 40 H 5.042611 8.511469 2.162420 9.983786 6.325010 41 H 5.782196 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942563 5.166382 8.195490 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470716 44 H 3.135245 8.483086 6.222858 8.493050 1.081409 45 H 9.018829 2.733369 11.352795 2.164893 9.444825 46 H 7.345067 4.039229 8.860552 2.146571 7.005629 47 H 10.746952 5.073335 13.203909 3.408825 10.792036 48 H 9.408207 5.900115 11.153550 3.409494 8.755271 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726185 4.945061 6.825794 6.182902 7.027903 34 H 7.074098 6.498790 8.292018 7.805578 8.620827 35 H 6.231105 4.685983 7.171665 5.872408 7.023132 36 H 7.688612 6.364360 8.747762 7.604489 8.716474 37 H 6.514687 5.552898 7.612936 6.804251 7.744570 38 H 6.945522 5.268793 7.798538 6.343974 7.541469 39 H 8.815686 7.029232 9.702187 8.105278 9.391212 40 H 11.151695 10.242965 12.388790 11.574247 12.588356 41 H 11.226537 9.500004 12.161286 10.580472 11.872503 42 H 9.177982 8.508239 10.291300 9.696873 10.532886 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617016 8.136667 10.323278 8.954077 10.023370 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344786 3.257870 0.000000 34 H 9.981581 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253878 4.743353 0.000000 36 H 9.995836 2.499026 4.713880 4.530876 1.776339 37 H 9.054154 2.476453 4.852336 4.878295 1.774386 38 H 8.708014 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583338 3.537612 40 H 13.946086 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802745 4.912386 3.586337 2.548795 6.839654 43 H 6.636523 5.146414 4.666349 5.387863 5.922141 44 H 10.998676 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841829 5.922675 7.089251 6.698161 46 H 4.598652 5.572172 4.465185 5.997070 3.825561 47 H 2.674798 8.955086 7.710586 9.129079 8.192169 48 H 2.675887 8.048518 6.678401 8.332656 6.087610 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185356 4.509750 5.359438 4.681564 43 H 6.816084 5.593360 6.664915 8.344931 9.350635 44 H 7.263223 8.337615 3.667694 4.675048 7.143747 45 H 8.000847 6.729494 7.468057 9.319550 11.188583 46 H 5.531483 4.937786 4.364793 6.013027 9.487898 47 H 9.734448 8.528154 8.826486 10.758993 13.290939 48 H 7.849069 7.215546 6.434517 8.081299 11.917108 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664045 9.217030 2.261045 10.089190 0.000000 46 H 8.481994 7.961298 4.792175 7.392940 4.297025 47 H 13.211951 11.101056 4.708316 11.248202 2.453833 48 H 10.525198 10.105718 6.344599 8.925506 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797358767 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.00D-15 for 2111. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3640 842. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 249. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2412 906. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000510 -0.000002386 -0.000001611 2 9 0.000000321 -0.000001743 -0.000000351 3 9 -0.000000254 0.000001077 0.000000212 4 8 -0.000000199 0.000001112 0.000000482 5 7 -0.000000205 -0.000000741 0.000002662 6 7 0.000000071 -0.000000180 -0.000001184 7 7 0.000000017 0.000000291 0.000002713 8 7 0.000000074 -0.000001043 0.000004326 9 7 -0.000000319 0.000001784 -0.000000462 10 6 -0.000000091 0.000000040 0.000000121 11 6 0.000000036 -0.000000300 -0.000001272 12 6 0.000000188 -0.000001072 0.000001039 13 6 -0.000000133 0.000000314 0.000000183 14 6 -0.000000084 0.000000829 -0.000002131 15 6 0.000000245 -0.000000794 -0.000001264 16 6 0.000000133 -0.000000542 -0.000000197 17 6 -0.000000202 0.000001505 0.000000539 18 6 0.000000091 -0.000000955 -0.000001295 19 6 0.000000123 -0.000000351 -0.000000017 20 6 -0.000000328 0.000001798 0.000000412 21 6 0.000000135 -0.000001252 0.000002979 22 6 0.000000411 -0.000002157 -0.000001448 23 6 -0.000000159 0.000000828 0.000000266 24 6 0.000000165 -0.000000364 -0.000001053 25 6 -0.000000276 0.000000384 0.000003988 26 6 0.000000362 -0.000001022 -0.000001302 27 6 -0.000000129 0.000000924 -0.000000826 28 6 0.000000121 -0.000000430 -0.000001364 29 6 -0.000000017 0.000001461 -0.000000460 30 6 -0.000000039 0.000000778 -0.000000791 31 6 -0.000000459 0.000001247 -0.000000499 32 1 0.000000247 -0.000001020 -0.000001517 33 1 0.000000196 -0.000001089 0.000001099 34 1 0.000000320 -0.000001856 0.000000756 35 1 -0.000000224 0.000001544 -0.000001844 36 1 -0.000000127 0.000001192 -0.000002100 37 1 0.000000008 0.000000528 -0.000003082 38 1 -0.000000261 0.000001197 0.000001393 39 1 -0.000000433 0.000002235 0.000000599 40 1 0.000000199 -0.000001085 -0.000000266 41 1 -0.000000525 0.000002712 0.000000635 42 1 0.000000378 -0.000002216 0.000002683 43 1 0.000000583 -0.000002895 -0.000001695 44 1 -0.000000311 0.000000947 0.000004691 45 1 0.000000397 -0.000002004 -0.000001650 46 1 -0.000000277 0.000001403 -0.000000535 47 1 0.000000183 -0.000001028 -0.000001355 48 1 -0.000000461 0.000002394 -0.000000208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004691 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000046 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= -5.14D-11 DEPred=-2.55D-12 R= 2.01D+01 Trust test= 2.01D+01 RLast= 2.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 119 118 117 116 115 114 113 112 111 110 RFO step: Lambda=-2.35202920D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005762 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 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0.01186 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00000 0.00001 0.00001 -3.13033 D105 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00001 -0.00001 3.13249 D112 -0.00575 -0.00000 0.00000 -0.00001 -0.00001 -0.00576 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-2.057119D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720576 2.572134 2 9 0 -3.568669 -1.110780 1.745522 3 9 0 -7.012477 -1.111391 -1.421978 4 8 0 -0.870879 0.268615 -1.268141 5 7 0 -2.116376 2.042203 0.709439 6 7 0 1.546302 -1.023603 0.239136 7 7 0 -1.807975 2.736008 -0.408267 8 7 0 -3.470220 3.763718 0.716428 9 7 0 8.641671 0.969542 -1.663918 10 6 0 -1.557701 -0.217218 -0.142854 11 6 0 -0.888939 -1.569577 0.262748 12 6 0 -1.426307 0.804083 1.011938 13 6 0 -3.036611 -0.461813 -0.473749 14 6 0 -0.805619 -2.526573 -0.929570 15 6 0 0.475065 -1.390088 0.874469 16 6 0 -3.968623 -0.892777 0.471574 17 6 0 -3.517897 -0.264007 -1.770259 18 6 0 2.648260 -0.974211 1.063734 19 6 0 -5.305126 -1.117974 0.185336 20 6 0 -4.850770 -0.476851 -2.109091 21 6 0 -3.108919 2.666781 1.363121 22 6 0 2.400800 -1.320529 2.369785 23 6 0 -5.723944 -0.900690 -1.119196 24 6 0 3.942809 -0.566295 0.498535 25 6 0 -2.650072 3.756348 -0.360008 26 6 0 5.123714 -0.597776 1.256065 27 6 0 4.007685 -0.131688 -0.833800 28 6 0 6.332116 -0.203729 0.705785 29 6 0 5.211363 0.264067 -1.395368 30 6 0 6.383510 0.231334 -0.627067 31 6 0 7.628226 0.638183 -1.199044 32 1 0 -1.532966 -2.012612 1.028658 33 1 0 -0.366512 1.026412 1.160724 34 1 0 -1.844482 0.412616 1.939188 35 1 0 -0.148431 -2.116447 -1.697658 36 1 0 -1.795880 -2.689950 -1.362413 37 1 0 -0.407196 -3.492170 -0.607304 38 1 0 -1.058942 1.225534 -1.330620 39 1 0 -2.811905 0.059083 -2.526916 40 1 0 -5.991246 -1.450689 0.954957 41 1 0 -5.211341 -0.319969 -3.119400 42 1 0 -3.524130 2.297226 2.290452 43 1 0 3.083843 -1.358010 3.206311 44 1 0 -2.663324 4.517482 -1.128087 45 1 0 5.106131 -0.939133 2.285831 46 1 0 3.095961 -0.108365 -1.420036 47 1 0 7.239310 -0.232977 1.299829 48 1 0 5.250611 0.600046 -2.426179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617831 4.273519 6.296611 0.000000 5 N 5.082424 3.622695 6.201605 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799537 7 N 5.939308 4.747276 6.551102 2.775889 1.351201 8 N 7.163234 4.982916 6.394298 4.786526 2.190104 9 N 9.353915 12.846961 15.793706 9.546546 11.068830 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678912 2.965562 6.387354 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303884 16 C 5.228886 1.352935 3.591432 3.737841 3.478722 17 C 6.258853 3.616673 3.612679 2.746364 3.664938 18 C 2.538597 6.255692 9.976343 4.400749 5.650313 19 C 6.534261 2.334420 2.344899 4.868036 4.519903 20 C 7.402940 4.111410 2.355364 4.135512 4.665475 21 C 5.965240 3.824600 6.104845 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144294 5.871081 23 C 7.495347 3.591094 1.340295 4.994166 5.001906 24 C 3.980067 7.633724 11.135700 5.195172 6.600187 25 C 7.080887 5.382008 6.622178 4.019268 2.089699 26 C 4.705557 8.721253 12.438764 6.561813 7.725748 27 C 4.975188 8.063043 11.079249 4.914192 6.679185 28 C 6.080283 9.996466 13.543611 7.483490 8.741924 29 C 6.293188 9.425728 12.301011 6.083574 7.828649 30 C 6.768106 10.318736 13.486559 7.282755 8.792813 31 C 8.193122 11.708962 14.746556 8.507417 10.028502 32 H 2.769298 2.339077 6.069832 3.304185 4.108989 33 H 3.283211 3.894019 7.443750 2.593844 2.073045 34 H 3.416212 2.308909 6.350450 3.354936 2.059554 35 H 4.380739 4.956297 6.942713 2.528821 5.192426 36 H 4.784361 3.910987 5.450531 3.101230 5.175767 37 H 3.818526 4.604532 7.068348 3.846454 5.940066 38 H 5.212963 4.606489 6.396416 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322930 3.858824 40 H 6.935519 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460648 42 H 5.871163 3.451584 6.129386 4.880429 2.132231 43 H 2.447697 6.815492 11.109345 6.189220 6.696125 44 H 8.014988 6.383933 7.119390 4.613604 3.130920 45 H 4.437183 8.693305 12.674313 7.057905 7.971072 46 H 4.904182 7.445998 10.158080 3.987606 6.027276 47 H 6.780323 10.852722 14.535930 8.521808 9.646443 48 H 7.116507 9.905035 12.422591 6.238873 8.135381 6 7 8 9 10 6 N 0.000000 7 N 5.079860 0.000000 8 N 6.950665 2.254814 0.000000 9 N 7.611734 10.672027 12.655883 0.000000 10 C 3.229707 2.975672 4.499327 10.380232 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574082 2.427959 3.608926 10.418818 1.547212 13 C 4.671927 3.426353 4.411309 11.825715 1.535087 14 C 3.025942 5.382493 7.026888 10.100167 2.552973 15 C 1.298271 4.886957 6.492455 8.871567 2.557872 16 C 5.521371 4.314001 4.689489 12.924707 2.578071 17 C 5.500979 3.712000 4.733756 12.222440 2.548138 18 C 1.377212 5.982520 7.746250 6.865802 4.440608 19 C 6.852289 5.237901 5.242122 14.222890 3.868109 20 C 6.836347 4.740661 5.279384 13.577047 3.844191 21 C 6.045938 2.198878 1.323639 12.252345 3.604399 22 C 2.314735 6.472006 7.940532 7.775837 4.816677 23 C 7.397070 5.391271 5.495951 14.497081 4.333354 24 C 2.453501 6.693207 8.587753 5.395766 5.548770 25 C 6.388776 1.323839 1.353296 11.703415 4.126700 26 C 3.743441 7.869716 9.652437 4.833095 6.836892 27 C 2.829331 6.498204 8.573008 4.834834 5.608765 28 C 4.877906 8.726067 10.574807 3.510855 7.935337 29 C 4.214543 7.507061 9.595683 3.512381 6.900772 30 C 5.071859 8.568646 10.553612 2.592161 7.968594 31 C 6.466816 9.698871 11.688179 1.163175 9.285930 32 H 3.329170 4.968881 6.100527 10.939216 2.143944 33 H 2.951397 2.731716 4.162121 9.440826 2.159829 34 H 4.055899 3.303034 3.920211 11.101889 2.194045 35 H 2.795997 5.287998 7.172059 9.316134 2.830287 36 H 4.063477 5.509225 6.983898 11.064594 2.767392 37 H 3.259821 6.386861 7.986381 10.144225 3.502097 38 H 3.782863 1.921800 4.055495 9.709712 1.934187 39 H 5.274204 3.558438 4.967593 11.522070 2.707974 40 H 7.583497 6.073431 5.796767 15.061151 4.731064 41 H 7.578958 5.317155 5.866990 13.988825 4.713754 42 H 6.398834 3.228127 2.151989 12.861046 4.013758 43 H 3.358569 7.331851 8.682589 7.747650 5.836286 44 H 7.091817 2.103191 2.149762 11.860771 4.960893 45 H 4.107126 8.280682 9.906243 5.634146 7.129259 46 H 2.447847 5.758708 7.916580 5.654755 4.826967 47 H 5.844698 9.673977 11.445871 3.492343 8.914537 48 H 4.843764 7.645780 9.794780 3.495261 7.227351 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220709 19 C 4.439892 4.407131 2.451755 4.844866 5.827483 20 C 4.745079 4.807137 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435247 22 C 3.914590 4.583064 6.195847 4.756197 2.439112 23 C 5.072913 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564973 7.047592 5.331955 3.584022 25 C 5.644014 3.477888 4.237362 6.572785 6.146236 26 C 6.171148 6.702804 8.342760 6.607136 4.731100 27 C 5.219853 5.814696 7.061213 5.377039 4.120820 28 C 7.362435 7.829594 9.446213 7.682269 5.978373 29 C 6.582194 7.081342 8.330988 6.648964 5.506442 30 C 7.544770 8.000476 9.446832 7.705916 6.308196 31 C 8.919257 9.322046 10.745920 9.012106 7.718877 32 H 1.094381 2.818763 2.631189 2.151243 2.107961 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829852 4.236489 3.124686 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240566 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737250 3.781973 3.749276 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091750 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948971 5.461810 7.197636 5.796461 3.499177 44 H 6.491159 4.460857 5.035958 7.287604 6.982771 45 H 6.358552 6.879997 8.610887 6.914302 4.862312 46 H 4.565778 5.215167 6.215208 4.616342 3.711692 47 H 8.302437 8.732198 10.430363 8.657464 6.875670 48 H 7.044975 7.512890 8.580068 6.978074 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768873 4.309855 6.818473 4.531542 4.997272 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172500 25 C 4.903516 4.348009 7.244139 5.577251 5.081569 26 C 9.130884 9.162286 2.511288 10.496559 10.527546 27 C 8.118174 7.584777 2.481637 9.420183 8.956436 28 C 10.326415 10.156632 3.780551 11.684695 11.534950 29 C 9.439062 8.753250 3.761651 10.724048 10.114588 30 C 10.470783 9.979484 4.273668 11.794271 11.353721 31 C 11.816163 11.197156 5.702635 13.125250 12.561722 32 H 2.738028 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619495 5.471716 5.749788 34 H 2.893081 4.125305 4.782722 4.170702 5.120301 35 H 4.560350 3.845790 4.092856 5.579795 4.996953 36 H 3.363651 3.002813 5.346057 4.145051 3.845477 37 H 4.539226 4.631410 4.297475 5.500436 5.576097 38 H 4.025094 2.908345 4.931040 5.081361 4.228723 39 H 3.351861 1.084131 6.616183 3.867547 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698921 4.800972 7.092639 4.389424 5.367631 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790822 4.899522 7.948314 6.361018 5.539915 45 H 9.254450 9.554137 2.745156 10.622539 10.893527 46 H 7.355395 6.624952 2.668191 8.612478 7.985056 47 H 11.257846 11.186773 4.656491 12.624903 12.563846 48 H 9.778536 8.835358 4.629256 11.008869 10.163571 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072189 8.852159 0.000000 24 C 7.805586 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631435 7.930222 0.000000 26 C 8.856921 3.029357 11.108793 1.403345 9.055486 27 C 7.956378 3.776027 9.766136 1.402929 7.724444 28 C 9.889644 4.412639 12.213307 2.425529 9.874098 29 C 9.088971 4.958486 11.000630 2.426025 8.664304 30 C 9.999923 5.220285 12.170214 2.803607 9.700652 31 C 11.223466 6.625638 13.440794 4.232593 10.773595 32 H 4.948961 4.213326 4.838796 5.688320 6.037981 33 H 3.201964 3.824654 6.133012 4.641708 3.870378 34 H 2.648003 4.605608 5.111625 6.043714 4.137128 35 H 6.404071 4.865815 5.735767 4.895353 6.522057 36 H 6.152006 5.780721 4.323227 6.395748 6.579455 37 H 7.008178 4.632917 5.936801 5.357814 7.591618 38 H 3.679108 5.669678 5.131059 5.619073 3.143056 39 H 4.692622 7.283771 3.373841 7.427693 4.288526 40 H 5.042615 8.511470 2.162420 9.983783 6.325015 41 H 5.782201 9.438060 2.144951 9.846248 5.548938 42 H 1.081164 6.942567 5.166386 8.195480 3.149278 43 H 7.612266 1.080614 9.823250 2.949015 8.470718 44 H 3.135245 8.483091 6.222865 8.493037 1.081409 45 H 9.018929 2.733373 11.352806 2.164891 9.444930 46 H 7.344926 4.039224 8.860530 2.146571 7.005466 47 H 10.747020 5.073337 13.203918 3.408825 10.792110 48 H 9.408079 5.900110 11.153532 3.409494 8.755119 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412611 2.412274 1.403002 1.401887 0.000000 31 C 3.718566 3.719465 2.452976 2.453515 1.428987 32 H 6.809175 6.140476 8.076869 7.519651 8.393290 33 H 5.726225 4.944990 6.825821 6.182836 7.027883 34 H 7.074129 6.498737 8.292039 7.805528 8.620811 35 H 6.231080 4.686024 7.171647 5.872446 7.023140 36 H 7.688588 6.364393 8.747745 7.604522 8.716481 37 H 6.514647 5.552956 7.612908 6.804305 7.744583 38 H 6.945548 5.268738 7.798556 6.343922 7.541453 39 H 8.815694 7.029214 9.702193 8.105261 9.391207 40 H 11.151702 10.242951 12.388795 11.574233 12.588351 41 H 11.226542 9.499993 12.161289 10.580461 11.872499 42 H 9.178028 8.508162 10.291332 9.696796 10.532861 43 H 2.922754 4.322019 4.258670 5.322868 5.301755 44 H 9.617068 8.136568 10.323316 8.953975 10.023337 45 H 1.085013 3.404505 2.130822 3.874273 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344763 3.257870 0.000000 34 H 9.981562 2.609183 1.779648 0.000000 35 H 8.265168 3.059496 4.253877 4.743352 0.000000 36 H 9.995846 2.499026 4.713880 4.530877 1.776339 37 H 9.054170 2.476453 4.852335 4.878295 1.774386 38 H 8.707996 4.034412 2.593435 3.459704 3.483186 39 H 10.540159 4.309259 4.529279 4.583338 3.537611 40 H 13.946080 4.494157 6.149472 4.651480 6.451208 41 H 13.017693 5.796712 6.603376 6.120599 5.557134 42 H 11.802714 4.912388 3.586336 2.548796 6.839654 43 H 6.636518 5.146416 4.666352 5.387866 5.922139 44 H 10.998636 6.969317 4.764617 5.189278 7.117450 45 H 4.581839 6.841816 5.922758 7.089316 6.698110 46 H 4.598652 5.572183 4.465060 5.996981 3.825643 47 H 2.674797 8.955080 7.710637 9.129120 8.192136 48 H 2.675886 8.048528 6.678304 8.332581 6.087671 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153658 4.698822 2.421697 0.000000 40 H 4.950462 6.147350 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778152 2.500402 4.299670 42 H 6.418894 7.185358 4.509749 5.359439 4.681568 43 H 6.816083 5.593357 6.664916 8.344932 9.350637 44 H 7.263226 8.337616 3.667694 4.675053 7.143753 45 H 8.000800 6.729413 7.468108 9.319564 11.188597 46 H 5.531547 4.937892 4.364688 6.012995 9.487874 47 H 9.734418 8.528103 8.826522 10.759005 13.290950 48 H 7.849122 7.215630 6.434435 8.081273 11.917087 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818819 4.166165 9.291842 0.000000 45 H 11.664053 9.217128 2.261060 10.089297 0.000000 46 H 8.481974 7.961168 4.792165 7.392770 4.297024 47 H 13.211959 11.101121 4.708320 11.248279 2.453835 48 H 10.525181 10.105598 6.344589 8.925342 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801064099 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2741 1997. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3320. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2893 1267. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000404 -0.000002443 -0.000001759 2 9 0.000000351 -0.000001749 -0.000000314 3 9 -0.000000084 0.000001094 0.000000262 4 8 -0.000000142 0.000001125 0.000000395 5 7 0.000000480 -0.000000852 0.000001791 6 7 0.000000051 -0.000000324 -0.000001022 7 7 -0.000000272 0.000000392 0.000003184 8 7 -0.000000164 -0.000000358 0.000003884 9 7 -0.000000255 0.000001822 -0.000000493 10 6 0.000000115 0.000000093 0.000000264 11 6 0.000000177 -0.000000289 -0.000001123 12 6 0.000000107 -0.000000956 0.000001118 13 6 0.000000088 0.000000354 0.000000050 14 6 -0.000000058 0.000000768 -0.000002154 15 6 0.000000110 -0.000000720 -0.000001236 16 6 -0.000000021 -0.000000656 0.000000211 17 6 -0.000000484 0.000001529 0.000000167 18 6 0.000000364 -0.000000839 -0.000001225 19 6 -0.000000017 -0.000000364 -0.000000126 20 6 -0.000000391 0.000001760 0.000000554 21 6 0.000000149 -0.000001360 0.000003106 22 6 0.000000489 -0.000002098 -0.000001669 23 6 -0.000000145 0.000000902 0.000000045 24 6 0.000000025 -0.000000344 -0.000001148 25 6 -0.000000100 -0.000000173 0.000004217 26 6 0.000000106 -0.000001027 -0.000001343 27 6 -0.000000117 0.000000840 -0.000000707 28 6 0.000000076 -0.000000556 -0.000000876 29 6 -0.000000533 0.000001365 -0.000000602 30 6 -0.000000099 0.000000815 -0.000000873 31 6 -0.000000097 0.000001321 -0.000000664 32 1 0.000000242 -0.000001003 -0.000001520 33 1 0.000000107 -0.000001151 0.000001075 34 1 0.000000275 -0.000001871 0.000000823 35 1 -0.000000212 0.000001557 -0.000001874 36 1 -0.000000167 0.000001190 -0.000002114 37 1 -0.000000016 0.000000546 -0.000003094 38 1 -0.000000302 0.000001235 0.000001334 39 1 -0.000000397 0.000002244 0.000000633 40 1 0.000000220 -0.000001095 -0.000000224 41 1 -0.000000487 0.000002710 0.000000700 42 1 0.000000204 -0.000002288 0.000003027 43 1 0.000000597 -0.000002896 -0.000001691 44 1 -0.000000351 0.000000918 0.000004775 45 1 0.000000445 -0.000001953 -0.000001626 46 1 -0.000000145 0.000001378 -0.000000528 47 1 0.000000281 -0.000000981 -0.000001304 48 1 -0.000000408 0.000002388 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004775 RMS 0.000001285 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 0.000000075 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= 1.82D-11 DEPred=-2.06D-11 R=-8.84D-01 Trust test=-8.84D-01 RLast= 1.93D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 120 119 118 117 116 115 114 113 112 111 RFO step: Lambda=-6.18510747D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38909 0.61091 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 0.00000 -0.00000 0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89987 -0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10889 0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 -0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 -0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 -0.00000 0.00000 -0.00000 1.99994 A46 2.07635 0.00000 -0.00000 0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 0.00000 2.20689 A48 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 -0.00000 0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 -0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 -0.00000 0.00000 0.00000 2.09459 A54 1.92777 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10996 0.00000 0.00000 -0.00000 0.00000 2.10997 A73 2.07292 0.00000 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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=-3.138541D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568668 -1.110790 1.745517 3 9 0 -7.012476 -1.111384 -1.421985 4 8 0 -0.870879 0.268627 -1.268137 5 7 0 -2.116380 2.042200 0.709455 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807981 2.736013 -0.408248 8 7 0 -3.470230 3.763711 0.716453 9 7 0 8.641678 0.969522 -1.663924 10 6 0 -1.557701 -0.217214 -0.142854 11 6 0 -0.888937 -1.569575 0.262740 12 6 0 -1.426309 0.804080 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805617 -2.526563 -0.929584 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892780 0.471569 17 6 0 -3.517897 -0.263994 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850770 -0.476838 -2.109092 21 6 0 -3.108925 2.666772 1.363140 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900683 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650081 3.756350 -0.359982 26 6 0 5.123704 -0.597714 1.256083 27 6 0 4.007700 -0.131752 -0.833823 28 6 0 6.332107 -0.203672 0.705802 29 6 0 5.211379 0.263997 -1.395392 30 6 0 6.383515 0.231324 -0.627071 31 6 0 7.628232 0.638168 -1.199049 32 1 0 -1.532964 -2.012615 1.028648 33 1 0 -0.366514 1.026409 1.160733 34 1 0 -1.844483 0.412605 1.939193 35 1 0 -0.148429 -2.116432 -1.697669 36 1 0 -1.795877 -2.689938 -1.362428 37 1 0 -0.407194 -3.492162 -0.607324 38 1 0 -1.058946 1.225546 -1.330611 39 1 0 -2.811906 0.059101 -2.526914 40 1 0 -5.991245 -1.450697 0.954949 41 1 0 -5.211341 -0.319949 -3.119400 42 1 0 -3.524135 2.297210 2.290469 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663335 4.517488 -1.128056 45 1 0 5.106112 -0.939015 2.285868 46 1 0 3.095984 -0.108475 -1.420074 47 1 0 7.239292 -0.232871 1.299863 48 1 0 5.250637 0.599925 -2.426219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082419 3.622694 6.201603 2.933889 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939304 4.747274 6.551099 2.775889 1.351201 8 N 7.163230 4.982913 6.394292 4.786526 2.190105 9 N 9.353916 12.846966 15.793709 9.546551 11.068847 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098174 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478720 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965235 3.824598 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135701 5.195173 6.600192 25 C 7.080883 5.382005 6.622173 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561803 7.725721 27 C 4.975189 8.063055 11.079255 4.914210 6.679231 28 C 6.080284 9.996460 13.543608 7.483482 8.741904 29 C 6.293189 9.425740 12.301017 6.083590 7.828693 30 C 6.768107 10.318739 13.486561 7.282759 8.792826 31 C 8.193123 11.708967 14.746558 8.507422 10.028518 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416207 2.308908 6.350450 3.354937 2.059554 35 H 4.380740 4.956297 6.942713 2.528822 5.192427 36 H 4.784362 3.910987 5.450531 3.101229 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871159 3.451582 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014985 6.383930 7.119383 4.613604 3.130920 45 H 4.437184 8.693291 12.674308 7.057887 7.971017 46 H 4.904183 7.446018 10.158090 3.987642 6.027357 47 H 6.780323 10.852712 14.535926 8.521795 9.646405 48 H 7.116508 9.905052 12.422600 6.238899 8.135450 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672046 12.655907 0.000000 10 C 3.229709 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426351 4.411307 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100161 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521372 4.313999 4.689485 12.924711 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982522 7.746253 6.865802 4.440608 19 C 6.852290 5.237898 5.242117 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577050 3.844191 21 C 6.045942 2.198878 1.323639 12.252365 3.604398 22 C 2.314734 6.472004 7.940530 7.775839 4.816676 23 C 7.397071 5.391268 5.495946 14.497084 4.333354 24 C 2.453501 6.693213 8.587760 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703439 4.126699 26 C 3.743443 7.869688 9.652406 4.833095 6.836884 27 C 2.829328 6.498256 8.573064 4.834834 5.608781 28 C 4.877908 8.726047 10.574784 3.510855 7.935331 29 C 4.214541 7.507112 9.595739 3.512382 6.900786 30 C 5.071859 8.568661 10.553629 2.592161 7.968598 31 C 6.466815 9.698888 11.688200 1.163175 9.285935 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440839 2.159829 34 H 4.055902 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.288000 7.172059 9.316127 2.830288 36 H 4.063476 5.509224 6.983895 11.064588 2.767392 37 H 3.259820 6.386861 7.986380 10.144216 3.502097 38 H 3.782867 1.921801 4.055496 9.709724 1.934187 39 H 5.274205 3.558437 4.967591 11.522074 2.707974 40 H 7.583498 6.073429 5.796762 15.061155 4.731064 41 H 7.578960 5.317153 5.866986 13.988827 4.713754 42 H 6.398838 3.228127 2.151989 12.861064 4.013758 43 H 3.358569 7.331851 8.682590 7.747654 5.836285 44 H 7.091822 2.103190 2.149762 11.860798 4.960892 45 H 4.107131 8.280626 9.906177 5.634145 7.129242 46 H 2.447842 5.758800 7.916675 5.654755 4.826997 47 H 5.844700 9.673937 11.445824 3.492344 8.914525 48 H 4.843761 7.645859 9.794868 3.495262 7.227374 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907734 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702783 8.342753 6.607152 4.731102 27 C 5.219851 5.814731 7.061225 5.377017 4.120819 28 C 7.362437 7.829579 9.446208 7.682280 5.978374 29 C 6.582192 7.081374 8.330999 6.648943 5.506441 30 C 7.544770 8.000485 9.446835 7.705911 6.308196 31 C 8.919256 9.322057 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620930 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358559 6.879955 8.610874 6.914332 4.862317 46 H 4.565772 5.215229 6.215230 4.616300 3.711689 47 H 8.302440 8.732171 10.430354 8.657483 6.875672 48 H 7.044970 7.512939 8.580086 6.978041 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818474 4.531538 4.997269 22 C 6.660008 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903513 4.348006 7.244142 5.577246 5.081564 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118185 7.584788 2.481637 9.420192 8.956444 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439073 8.753260 3.761651 10.724056 10.114596 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845791 4.092856 5.579795 4.996954 36 H 3.363651 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790818 4.899518 7.948317 6.361013 5.539909 45 H 9.254438 9.554128 2.745158 10.622530 10.893521 46 H 7.355414 6.624971 2.668191 8.612494 7.985070 47 H 11.257837 11.186766 4.656491 12.624896 12.563841 48 H 9.778552 8.835373 4.629256 11.008882 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806886 0.000000 25 C 2.089705 7.664055 5.631430 7.930229 0.000000 26 C 8.856891 3.029356 11.108790 1.403345 9.055456 27 C 7.956427 3.776029 9.766144 1.402929 7.724501 28 C 9.889623 4.412638 12.213304 2.425529 9.874076 29 C 9.089020 4.958488 11.000637 2.426025 8.664361 30 C 9.999938 5.220287 12.170216 2.803607 9.700670 31 C 11.223484 6.625639 13.440797 4.232593 10.773617 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648002 4.605605 5.111625 6.043718 4.137127 35 H 6.404071 4.865816 5.735767 4.895352 6.522058 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669678 5.131057 5.619077 3.143056 39 H 4.692621 7.283770 3.373841 7.427695 4.288523 40 H 5.042612 8.511469 2.162420 9.983785 6.325010 41 H 5.782199 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166384 8.195485 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222859 8.493045 1.081409 45 H 9.018867 2.733370 11.352800 2.164892 9.444867 46 H 7.345010 4.039227 8.860543 2.146571 7.005565 47 H 10.746978 5.073336 13.203912 3.408825 10.792065 48 H 9.408155 5.900113 11.153543 3.409494 8.755210 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726200 4.945032 6.825803 6.182874 7.027894 34 H 7.074109 6.498768 8.292025 7.805558 8.620819 35 H 6.231095 4.685999 7.171658 5.872423 7.023135 36 H 7.688603 6.364373 8.747756 7.604503 8.716477 37 H 6.514672 5.552922 7.612927 6.804274 7.744576 38 H 6.945533 5.268771 7.798545 6.343953 7.541463 39 H 8.815689 7.029225 9.702189 8.105271 9.391209 40 H 11.151698 10.242959 12.388792 11.574241 12.588354 41 H 11.226539 9.500000 12.161287 10.580468 11.872501 42 H 9.177999 8.508208 10.291312 9.696841 10.532875 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617037 8.136628 10.323293 8.954037 10.023357 45 H 1.085013 3.404505 2.130822 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499027 4.713879 4.530877 1.776339 37 H 9.054162 2.476453 4.852336 4.878295 1.774386 38 H 8.708007 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451208 41 H 13.017695 5.796713 6.603376 6.120600 5.557135 42 H 11.802731 4.912387 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387864 5.922139 44 H 10.998660 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841824 5.922707 7.089276 6.698141 46 H 4.598652 5.572176 4.465134 5.997034 3.825594 47 H 2.674798 8.955083 7.710605 9.129094 8.192156 48 H 2.675887 8.048522 6.678361 8.332625 6.087634 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359439 4.681565 43 H 6.816083 5.593358 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667694 4.675050 7.143747 45 H 8.000829 6.729463 7.468078 9.319556 11.188588 46 H 5.531508 4.937829 4.364752 6.013014 9.487888 47 H 9.734436 8.528135 8.826501 10.758998 13.290943 48 H 7.849090 7.215581 6.434484 8.081288 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664048 9.217068 2.261051 10.089233 0.000000 46 H 8.481986 7.961246 4.792171 7.392873 4.297025 47 H 13.211954 11.101080 4.708318 11.248232 2.453834 48 H 10.525191 10.105669 6.344595 8.925440 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799042439 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 120. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2431 776. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000483 -0.000002369 -0.000001612 2 9 0.000000326 -0.000001744 -0.000000356 3 9 -0.000000222 0.000001081 0.000000220 4 8 -0.000000217 0.000001143 0.000000480 5 7 0.000000078 -0.000000728 0.000002307 6 7 0.000000089 -0.000000187 -0.000001104 7 7 -0.000000189 0.000000280 0.000002975 8 7 -0.000000011 -0.000000753 0.000004125 9 7 -0.000000322 0.000001786 -0.000000461 10 6 -0.000000030 0.000000066 0.000000141 11 6 0.000000079 -0.000000284 -0.000001210 12 6 0.000000140 -0.000000982 0.000001068 13 6 -0.000000087 0.000000313 0.000000183 14 6 -0.000000088 0.000000815 -0.000002113 15 6 0.000000196 -0.000000825 -0.000001317 16 6 0.000000131 -0.000000567 -0.000000114 17 6 -0.000000273 0.000001511 0.000000451 18 6 0.000000216 -0.000000916 -0.000001256 19 6 0.000000070 -0.000000352 -0.000000065 20 6 -0.000000334 0.000001791 0.000000442 21 6 0.000000191 -0.000001430 0.000003073 22 6 0.000000436 -0.000002148 -0.000001582 23 6 -0.000000151 0.000000840 0.000000235 24 6 0.000000067 -0.000000368 -0.000001105 25 6 -0.000000160 0.000000243 0.000003996 26 6 0.000000237 -0.000001031 -0.000001342 27 6 -0.000000139 0.000000883 -0.000000703 28 6 0.000000123 -0.000000498 -0.000001153 29 6 -0.000000285 0.000001440 -0.000000553 30 6 -0.000000149 0.000000736 -0.000000730 31 6 -0.000000126 0.000001354 -0.000000652 32 1 0.000000240 -0.000001017 -0.000001533 33 1 0.000000154 -0.000001109 0.000001094 34 1 0.000000317 -0.000001870 0.000000772 35 1 -0.000000212 0.000001553 -0.000001863 36 1 -0.000000146 0.000001187 -0.000002111 37 1 0.000000009 0.000000526 -0.000003088 38 1 -0.000000259 0.000001166 0.000001394 39 1 -0.000000426 0.000002235 0.000000605 40 1 0.000000206 -0.000001086 -0.000000255 41 1 -0.000000515 0.000002712 0.000000655 42 1 0.000000309 -0.000002248 0.000002813 43 1 0.000000581 -0.000002897 -0.000001690 44 1 -0.000000331 0.000000947 0.000004718 45 1 0.000000415 -0.000001988 -0.000001639 46 1 -0.000000230 0.000001396 -0.000000536 47 1 0.000000229 -0.000001006 -0.000001349 48 1 -0.000000422 0.000002399 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004718 RMS 0.000001282 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 0.000000013 Search for a local minimum. Step number 121 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 121 DE= 2.59D-11 DEPred=-3.14D-11 R=-8.26D-01 Trust test=-8.26D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 ITU= -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 121 120 119 118 117 116 115 114 113 112 RFO step: Lambda=-3.15712744D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79289 0.20711 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 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3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-1.791121D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572127 2 9 0 -3.568668 -1.110788 1.745518 3 9 0 -7.012476 -1.111385 -1.421983 4 8 0 -0.870878 0.268624 -1.268137 5 7 0 -2.116379 2.042200 0.709451 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807979 2.736011 -0.408252 8 7 0 -3.470227 3.763713 0.716447 9 7 0 8.641676 0.969528 -1.663923 10 6 0 -1.557701 -0.217215 -0.142854 11 6 0 -0.888938 -1.569575 0.262742 12 6 0 -1.426309 0.804080 1.011944 13 6 0 -3.036610 -0.461810 -0.473751 14 6 0 -0.805618 -2.526565 -0.929581 15 6 0 0.475066 -1.390089 0.874463 16 6 0 -3.968622 -0.892779 0.471570 17 6 0 -3.517897 -0.263997 -1.770260 18 6 0 2.648261 -0.974211 1.063732 19 6 0 -5.305125 -1.117975 0.185332 20 6 0 -4.850770 -0.476840 -2.109092 21 6 0 -3.108924 2.666774 1.363136 22 6 0 2.400800 -1.320533 2.369781 23 6 0 -5.723943 -0.900685 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650078 3.756349 -0.359988 26 6 0 5.123706 -0.597727 1.256079 27 6 0 4.007696 -0.131738 -0.833818 28 6 0 6.332109 -0.203684 0.705799 29 6 0 5.211375 0.264013 -1.395387 30 6 0 6.383513 0.231327 -0.627070 31 6 0 7.628231 0.638173 -1.199048 32 1 0 -1.532965 -2.012614 1.028650 33 1 0 -0.366514 1.026409 1.160732 34 1 0 -1.844483 0.412608 1.939192 35 1 0 -0.148430 -2.116436 -1.697667 36 1 0 -1.795878 -2.689941 -1.362424 37 1 0 -0.407195 -3.492164 -0.607319 38 1 0 -1.058945 1.225543 -1.330613 39 1 0 -2.811905 0.059097 -2.526915 40 1 0 -5.991245 -1.450695 0.954951 41 1 0 -5.211341 -0.319953 -3.119400 42 1 0 -3.524134 2.297214 2.290466 43 1 0 3.083842 -1.358021 3.206307 44 1 0 -2.663332 4.517486 -1.128064 45 1 0 5.106116 -0.939040 2.285860 46 1 0 3.095979 -0.108452 -1.420066 47 1 0 7.239296 -0.232893 1.299855 48 1 0 5.250631 0.599951 -2.426211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082421 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799540 7 N 5.939305 4.747274 6.551099 2.775889 1.351201 8 N 7.163232 4.982914 6.394294 4.786526 2.190105 9 N 9.353916 12.846964 15.793708 9.546549 11.068842 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144293 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135700 5.195172 6.600190 25 C 7.080885 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721247 12.438761 6.561804 7.725727 27 C 4.975188 8.063052 11.079253 4.914205 6.679221 28 C 6.080283 9.996461 13.543609 7.483483 8.741908 29 C 6.293189 9.425737 12.301015 6.083586 7.828683 30 C 6.768106 10.318738 13.486560 7.282757 8.792822 31 C 8.193123 11.708966 14.746557 8.507420 10.028513 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283208 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942713 2.528822 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606488 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871161 3.451583 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014986 6.383931 7.119385 4.613604 3.130920 45 H 4.437183 8.693294 12.674308 7.057890 7.971029 46 H 4.904183 7.446014 10.158088 3.987634 6.027339 47 H 6.780323 10.852714 14.535926 8.521797 9.646412 48 H 7.116508 9.905048 12.422598 6.238893 8.135434 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672041 12.655901 0.000000 10 C 3.229708 2.975671 4.499326 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427959 3.608926 10.418826 1.547212 13 C 4.671928 3.426351 4.411307 11.825718 1.535088 14 C 3.025941 5.382493 7.026888 10.100163 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521372 4.313999 4.689486 12.924710 2.578071 17 C 5.500980 3.711999 4.733754 12.222442 2.548138 18 C 1.377212 5.982521 7.746252 6.865802 4.440608 19 C 6.852289 5.237899 5.242119 14.222892 3.868109 20 C 6.836348 4.740659 5.279381 13.577049 3.844191 21 C 6.045941 2.198878 1.323639 12.252359 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397070 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693211 8.587758 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703432 4.126699 26 C 3.743443 7.869693 9.652412 4.833095 6.836885 27 C 2.829329 6.498244 8.573051 4.834835 5.608777 28 C 4.877907 8.726050 10.574788 3.510855 7.935332 29 C 4.214541 7.507100 9.595726 3.512382 6.900783 30 C 5.071859 8.568656 10.553625 2.592162 7.968597 31 C 6.466815 9.698884 11.688195 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440836 2.159829 34 H 4.055901 3.303034 3.920211 11.101897 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983896 11.064590 2.767392 37 H 3.259821 6.386861 7.986380 10.144219 3.502097 38 H 3.782866 1.921800 4.055495 9.709721 1.934187 39 H 5.274205 3.558436 4.967591 11.522073 2.707974 40 H 7.583498 6.073430 5.796763 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398837 3.228127 2.151990 12.861059 4.013758 43 H 3.358569 7.331852 8.682591 7.747653 5.836286 44 H 7.091820 2.103190 2.149762 11.860790 4.960892 45 H 4.107130 8.280638 9.906191 5.634146 7.129245 46 H 2.447843 5.758779 7.916654 5.654755 4.826990 47 H 5.844700 9.673945 11.445834 3.492344 8.914527 48 H 4.843761 7.645841 9.794848 3.495262 7.227368 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702787 8.342754 6.607149 4.731102 27 C 5.219851 5.814723 7.061222 5.377022 4.120819 28 C 7.362437 7.829582 9.446209 7.682278 5.978374 29 C 6.582192 7.081367 8.330996 6.648948 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919257 9.322054 10.745923 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358558 6.879964 8.610877 6.914326 4.862316 46 H 4.565773 5.215215 6.215225 4.616309 3.711690 47 H 8.302439 8.732176 10.430356 8.657480 6.875672 48 H 7.044971 7.512928 8.580082 6.978048 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531539 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081565 26 C 9.130879 9.162281 2.511288 10.496556 10.527543 27 C 8.118182 7.584785 2.481637 9.420190 8.956442 28 C 10.326412 10.156629 3.780551 11.684692 11.534947 29 C 9.439070 8.753257 3.761651 10.724054 10.114593 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125252 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092856 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092641 4.389423 5.367630 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790819 4.899518 7.948316 6.361014 5.539910 45 H 9.254441 9.554130 2.745158 10.622532 10.893522 46 H 7.355409 6.624966 2.668191 8.612490 7.985066 47 H 11.257838 11.186767 4.656491 12.624897 12.563842 48 H 9.778548 8.835369 4.629256 11.008878 10.163579 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930227 0.000000 26 C 8.856897 3.029356 11.108790 1.403345 9.055461 27 C 7.956416 3.776029 9.766142 1.402929 7.724487 28 C 9.889627 4.412638 12.213305 2.425529 9.874080 29 C 9.089009 4.958488 11.000635 2.426025 8.664347 30 C 9.999934 5.220286 12.170215 2.803607 9.700665 31 C 11.223479 6.625639 13.440796 4.232593 10.773611 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641712 3.870379 34 H 2.648003 4.605607 5.111624 6.043717 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522058 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357814 7.591617 38 H 3.679109 5.669679 5.131057 5.619076 3.143056 39 H 4.692621 7.283770 3.373841 7.427694 4.288524 40 H 5.042613 8.511470 2.162420 9.983784 6.325011 41 H 5.782199 9.438059 2.144950 9.846249 5.548934 42 H 1.081164 6.942566 5.166385 8.195484 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222860 8.493042 1.081409 45 H 9.018880 2.733371 11.352801 2.164892 9.444880 46 H 7.344992 4.039227 8.860540 2.146571 7.005542 47 H 10.746986 5.073336 13.203913 3.408825 10.792074 48 H 9.408137 5.900112 11.153540 3.409494 8.755189 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726205 4.945023 6.825807 6.182866 7.027891 34 H 7.074114 6.498762 8.292028 7.805551 8.620817 35 H 6.231092 4.686005 7.171656 5.872428 7.023136 36 H 7.688600 6.364378 8.747754 7.604507 8.716478 37 H 6.514667 5.552930 7.612923 6.804281 7.744578 38 H 6.945536 5.268764 7.798547 6.343946 7.541460 39 H 8.815690 7.029222 9.702190 8.105268 9.391208 40 H 11.151698 10.242957 12.388792 11.574239 12.588353 41 H 11.226539 9.499998 12.161287 10.580466 11.872501 42 H 9.178005 8.508197 10.291316 9.696831 10.532871 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617042 8.136614 10.323297 8.954022 10.023351 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344772 3.257870 0.000000 34 H 9.981570 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530877 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494158 6.149471 4.651480 6.451208 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802727 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666352 5.387866 5.922139 44 H 10.998653 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841822 5.922718 7.089285 6.698134 46 H 4.598652 5.572178 4.465118 5.997023 3.825604 47 H 2.674798 8.955083 7.710612 9.129100 8.192152 48 H 2.675887 8.048523 6.678348 8.332615 6.087642 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143748 45 H 8.000823 6.729453 7.468084 9.319557 11.188590 46 H 5.531517 4.937843 4.364738 6.013009 9.487885 47 H 9.734433 8.528129 8.826505 10.758999 13.290945 48 H 7.849097 7.215592 6.434473 8.081284 11.917096 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664049 9.217081 2.261052 10.089246 0.000000 46 H 8.481983 7.961229 4.792170 7.392850 4.297024 47 H 13.211955 11.101088 4.708318 11.248241 2.453834 48 H 10.525189 10.105653 6.344594 8.925417 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799522652 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3532. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2494 1017. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3162. Iteration 1 A^-1*A deviation from orthogonality is 2.64D-15 for 2258 2098. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000480 -0.000002379 -0.000001628 2 9 0.000000331 -0.000001751 -0.000000337 3 9 -0.000000176 0.000001087 0.000000236 4 8 -0.000000227 0.000001115 0.000000483 5 7 0.000000144 -0.000000740 0.000002234 6 7 0.000000039 -0.000000202 -0.000001107 7 7 -0.000000194 0.000000325 0.000002956 8 7 0.000000008 -0.000000752 0.000004108 9 7 -0.000000320 0.000001780 -0.000000464 10 6 0.000000015 0.000000069 0.000000140 11 6 0.000000124 -0.000000298 -0.000001217 12 6 0.000000136 -0.000001000 0.000001074 13 6 -0.000000025 0.000000340 0.000000157 14 6 -0.000000076 0.000000817 -0.000002124 15 6 0.000000195 -0.000000808 -0.000001314 16 6 0.000000096 -0.000000585 -0.000000030 17 6 -0.000000335 0.000001516 0.000000367 18 6 0.000000256 -0.000000912 -0.000001254 19 6 0.000000029 -0.000000356 -0.000000092 20 6 -0.000000329 0.000001785 0.000000475 21 6 0.000000099 -0.000001372 0.000003117 22 6 0.000000439 -0.000002144 -0.000001562 23 6 -0.000000170 0.000000847 0.000000189 24 6 0.000000098 -0.000000357 -0.000001115 25 6 -0.000000153 0.000000188 0.000004024 26 6 0.000000162 -0.000001028 -0.000001343 27 6 -0.000000134 0.000000855 -0.000000667 28 6 0.000000116 -0.000000503 -0.000001075 29 6 -0.000000331 0.000001422 -0.000000591 30 6 -0.000000139 0.000000754 -0.000000780 31 6 -0.000000109 0.000001363 -0.000000655 32 1 0.000000228 -0.000001018 -0.000001524 33 1 0.000000165 -0.000001108 0.000001094 34 1 0.000000307 -0.000001879 0.000000782 35 1 -0.000000221 0.000001550 -0.000001853 36 1 -0.000000151 0.000001188 -0.000002110 37 1 0.000000004 0.000000536 -0.000003087 38 1 -0.000000268 0.000001190 0.000001400 39 1 -0.000000419 0.000002237 0.000000614 40 1 0.000000212 -0.000001088 -0.000000250 41 1 -0.000000507 0.000002712 0.000000669 42 1 0.000000308 -0.000002256 0.000002823 43 1 0.000000576 -0.000002897 -0.000001694 44 1 -0.000000330 0.000000946 0.000004720 45 1 0.000000424 -0.000001970 -0.000001648 46 1 -0.000000219 0.000001388 -0.000000543 47 1 0.000000250 -0.000000993 -0.000001342 48 1 -0.000000407 0.000002388 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004720 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000113 RMS 0.000000017 Search for a local minimum. Step number 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= -4.64D-11 DEPred=-1.79D-12 R= 2.59D+01 Trust test= 2.59D+01 RLast= 2.45D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 ITU= 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 122 121 120 119 118 117 116 115 114 113 RFO step: Lambda=-3.84326936D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002480 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 -0.00000 0.00000 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1.09985 -0.00000 0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 -0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 -0.00000 0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 -0.00000 0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00695 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D24 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 0.00000 0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 -0.00000 0.00000 -0.00000 -0.00000 -2.98202 D33 -2.98591 -0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 0.00000 0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 -0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 -0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 -0.00000 0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16437 0.00000 0.00000 -0.00000 -0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 -0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 0.00000 -0.00000 -0.00000 1.93530 D64 -1.23683 -0.00000 0.00000 -0.00000 -0.00000 -1.23684 D65 -2.16756 -0.00000 0.00000 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0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05095 -0.00000 0.00000 -0.00004 -0.00004 -3.05099 D90 0.09124 -0.00000 0.00000 -0.00004 -0.00004 0.09120 D91 0.09489 -0.00000 0.00000 -0.00004 -0.00004 0.09485 D92 -3.04610 -0.00000 0.00000 -0.00004 -0.00004 -3.04614 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13678 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01185 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.757457D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720584 2.572122 2 9 0 -3.568668 -1.110796 1.745514 3 9 0 -7.012476 -1.111381 -1.421988 4 8 0 -0.870879 0.268633 -1.268135 5 7 0 -2.116382 2.042198 0.709462 6 7 0 1.546305 -1.023602 0.239129 7 7 0 -1.807984 2.736015 -0.408238 8 7 0 -3.470235 3.763708 0.716466 9 7 0 8.641681 0.969512 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262736 12 6 0 -1.426310 0.804078 1.011949 13 6 0 -3.036610 -0.461807 -0.473752 14 6 0 -0.805616 -2.526558 -0.929592 15 6 0 0.475067 -1.390089 0.874458 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517897 -0.263988 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117977 0.185327 20 6 0 -4.850770 -0.476831 -2.109093 21 6 0 -3.108929 2.666767 1.363149 22 6 0 2.400800 -1.320534 2.369778 23 6 0 -5.723942 -0.900681 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650086 3.756351 -0.359969 26 6 0 5.123699 -0.597684 1.256092 27 6 0 4.007707 -0.131784 -0.833834 28 6 0 6.332103 -0.203644 0.705811 29 6 0 5.211387 0.263962 -1.395404 30 6 0 6.383517 0.231319 -0.627073 31 6 0 7.628236 0.638160 -1.199051 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366516 1.026407 1.160738 34 1 0 -1.844484 0.412600 1.939196 35 1 0 -0.148428 -2.116425 -1.697675 36 1 0 -1.795876 -2.689932 -1.362436 37 1 0 -0.407193 -3.492158 -0.607334 38 1 0 -1.058947 1.225552 -1.330607 39 1 0 -2.811906 0.059110 -2.526913 40 1 0 -5.991244 -1.450701 0.954945 41 1 0 -5.211341 -0.319939 -3.119401 42 1 0 -3.524138 2.297202 2.290478 43 1 0 3.083841 -1.358027 3.206303 44 1 0 -2.663341 4.517491 -1.128041 45 1 0 5.106103 -0.938956 2.285887 46 1 0 3.095996 -0.108530 -1.420093 47 1 0 7.239283 -0.232819 1.299879 48 1 0 5.250649 0.599864 -2.426239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082417 3.622693 6.201602 2.933889 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799544 7 N 5.939302 4.747274 6.551098 2.775890 1.351201 8 N 7.163228 4.982912 6.394290 4.786526 2.190105 9 N 9.353917 12.846968 15.793710 9.546553 11.068856 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965561 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737842 3.478720 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824597 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600195 25 C 7.080881 5.382004 6.622170 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561798 7.725708 27 C 4.975189 8.063061 11.079258 4.914219 6.679254 28 C 6.080284 9.996458 13.543607 7.483479 8.741895 29 C 6.293190 9.425745 12.301020 6.083599 7.828715 30 C 6.768107 10.318741 13.486562 7.282761 8.792832 31 C 8.193124 11.708969 14.746559 8.507424 10.028526 32 H 2.769297 2.339077 6.069833 3.304185 4.108988 33 H 3.283204 3.894018 7.443749 2.593844 2.073045 34 H 3.416205 2.308908 6.350449 3.354937 2.059554 35 H 4.380741 4.956297 6.942713 2.528822 5.192427 36 H 4.784363 3.910986 5.450530 3.101229 5.175765 37 H 3.818531 4.604531 7.068346 3.846455 5.940066 38 H 5.212961 4.606488 6.396413 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858824 40 H 6.935516 2.570878 2.609187 5.840919 5.222563 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451582 6.129383 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189219 6.696124 44 H 8.014982 6.383929 7.119380 4.613604 3.130920 45 H 4.437184 8.693283 12.674305 7.057878 7.970990 46 H 4.904184 7.446029 10.158096 3.987661 6.027398 47 H 6.780323 10.852707 14.535923 8.521789 9.646387 48 H 7.116509 9.905061 12.422605 6.238912 8.135485 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672057 12.655920 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418836 1.547212 13 C 4.671929 3.426351 4.411306 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313998 4.689484 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222445 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852290 5.237897 5.242115 14.222895 3.868109 20 C 6.836349 4.740658 5.279378 13.577051 3.844191 21 C 6.045944 2.198878 1.323639 12.252375 3.604398 22 C 2.314734 6.472003 7.940529 7.775840 4.816675 23 C 7.397071 5.391267 5.495943 14.497086 4.333354 24 C 2.453501 6.693216 8.587764 5.395767 5.548772 25 C 6.388784 1.323839 1.353296 11.703452 4.126699 26 C 3.743444 7.869674 9.652390 4.833095 6.836879 27 C 2.829327 6.498282 8.573092 4.834835 5.608789 28 C 4.877909 8.726037 10.574773 3.510855 7.935327 29 C 4.214540 7.507137 9.595768 3.512382 6.900794 30 C 5.071859 8.568669 10.553639 2.592162 7.968600 31 C 6.466815 9.698898 11.688212 1.163175 9.285938 32 H 3.329170 4.968880 6.100524 10.939214 2.143943 33 H 2.951404 2.731716 4.162123 9.440846 2.159829 34 H 4.055903 3.303034 3.920211 11.101906 2.194045 35 H 2.795995 5.288000 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983894 11.064585 2.767392 37 H 3.259819 6.386861 7.986380 10.144211 3.502097 38 H 3.782869 1.921801 4.055496 9.709730 1.934187 39 H 5.274206 3.558436 4.967590 11.522076 2.707975 40 H 7.583499 6.073428 5.796759 15.061157 4.731064 41 H 7.578960 5.317152 5.866983 13.988829 4.713754 42 H 6.398840 3.228127 2.151990 12.861075 4.013758 43 H 3.358569 7.331851 8.682590 7.747656 5.836285 44 H 7.091825 2.103190 2.149761 11.860812 4.960892 45 H 4.107134 8.280599 9.906144 5.634145 7.129234 46 H 2.447839 5.758846 7.916723 5.654755 4.827012 47 H 5.844702 9.673918 11.445802 3.492344 8.914519 48 H 4.843759 7.645899 9.794913 3.495262 7.227385 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583061 6.195845 4.756199 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940441 5.564979 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572783 6.146237 26 C 6.171152 6.702773 8.342750 6.607159 4.731103 27 C 5.219849 5.814748 7.061231 5.377006 4.120818 28 C 7.362438 7.829572 9.446206 7.682285 5.978375 29 C 6.582190 7.081391 8.331005 6.648933 5.506440 30 C 7.544770 8.000490 9.446837 7.705909 6.308196 31 C 8.919256 9.322063 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358562 6.879935 8.610868 6.914348 4.862319 46 H 4.565769 5.215260 6.215241 4.616278 3.711688 47 H 8.302442 8.732157 10.430350 8.657493 6.875673 48 H 7.044967 7.512964 8.580095 6.978024 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768869 4.309853 6.818475 4.531537 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903511 4.348004 7.244143 5.577244 5.081562 26 C 9.130875 9.162278 2.511289 10.496552 10.527541 27 C 8.118190 7.584793 2.481637 9.420196 8.956448 28 C 10.326409 10.156627 3.780551 11.684690 11.534945 29 C 9.439078 8.753264 3.761651 10.724061 10.114599 30 C 10.470788 9.979489 4.273669 11.794275 11.353724 31 C 11.816169 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025093 2.908343 4.931044 5.081359 4.228719 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698918 4.800971 7.092642 4.389421 5.367628 43 H 7.578421 8.339427 2.219836 8.919567 9.591038 44 H 5.790817 4.899516 7.948318 6.361011 5.539906 45 H 9.254432 9.554124 2.745159 10.622526 10.893517 46 H 7.355423 6.624980 2.668190 8.612501 7.985077 47 H 11.257832 11.186762 4.656491 12.624892 12.563838 48 H 9.778560 8.835381 4.629256 11.008888 10.163588 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805594 2.539339 9.806886 0.000000 25 C 2.089705 7.664054 5.631427 7.930233 0.000000 26 C 8.856877 3.029355 11.108788 1.403345 9.055441 27 C 7.956452 3.776031 9.766148 1.402929 7.724529 28 C 9.889613 4.412638 12.213303 2.425529 9.874065 29 C 9.089045 4.958490 11.000641 2.426026 8.664390 30 C 9.999946 5.220287 12.170217 2.803607 9.700679 31 C 11.223494 6.625640 13.440798 4.232594 10.773628 32 H 4.948959 4.213325 4.838796 5.688319 6.037979 33 H 3.201965 3.824650 6.133011 4.641716 3.870379 34 H 2.648002 4.605604 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579451 37 H 7.008177 4.632922 5.936800 5.357812 7.591616 38 H 3.679109 5.669678 5.131056 5.619080 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288522 40 H 5.042610 8.511469 2.162420 9.983785 6.325008 41 H 5.782197 9.438059 2.144950 9.846250 5.548931 42 H 1.081164 6.942564 5.166383 8.195488 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470719 44 H 3.135245 8.483089 6.222857 8.493049 1.081409 45 H 9.018837 2.733369 11.352796 2.164893 9.444836 46 H 7.345053 4.039229 8.860550 2.146571 7.005614 47 H 10.746958 5.073335 13.203909 3.408825 10.792043 48 H 9.408193 5.900114 11.153549 3.409494 8.755256 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393289 33 H 5.726188 4.945053 6.825795 6.182894 7.027900 34 H 7.074100 6.498784 8.292019 7.805572 8.620824 35 H 6.231103 4.685987 7.171664 5.872412 7.023133 36 H 7.688610 6.364363 8.747761 7.604493 8.716475 37 H 6.514684 5.552905 7.612935 6.804258 7.744573 38 H 6.945525 5.268788 7.798540 6.343969 7.541468 39 H 8.815687 7.029230 9.702188 8.105276 9.391211 40 H 11.151695 10.242964 12.388790 11.574245 12.588355 41 H 11.226538 9.500003 12.161286 10.580471 11.872503 42 H 9.177985 8.508231 10.291302 9.696864 10.532882 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617021 8.136658 10.323282 8.954068 10.023367 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344782 3.257870 0.000000 34 H 9.981578 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499027 4.713879 4.530876 1.776339 37 H 9.054157 2.476453 4.852336 4.878295 1.774386 38 H 8.708013 4.034412 2.593437 3.459706 3.483187 39 H 10.540164 4.309260 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451208 41 H 13.017697 5.796713 6.603376 6.120599 5.557135 42 H 11.802740 4.912387 3.586337 2.548795 6.839655 43 H 6.636523 5.146414 4.666351 5.387864 5.922140 44 H 10.998673 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841828 5.922682 7.089257 6.698156 46 H 4.598652 5.572173 4.465172 5.997061 3.825569 47 H 2.674798 8.955085 7.710590 9.129081 8.192166 48 H 2.675887 8.048519 6.678390 8.332647 6.087616 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421693 0.000000 40 H 4.950461 6.147349 6.059177 4.950865 0.000000 41 H 4.513224 6.281186 4.778148 2.500402 4.299670 42 H 6.418892 7.185357 4.509751 5.359439 4.681564 43 H 6.816083 5.593359 6.664918 8.344932 9.350636 44 H 7.263222 8.337615 3.667693 4.675048 7.143745 45 H 8.000843 6.729487 7.468063 9.319551 11.188584 46 H 5.531489 4.937797 4.364784 6.013024 9.487896 47 H 9.734446 8.528150 8.826491 10.758995 13.290940 48 H 7.849074 7.215555 6.434509 8.081296 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818810 4.166165 9.291844 0.000000 45 H 11.664046 9.217038 2.261046 10.089201 0.000000 46 H 8.481992 7.961285 4.792174 7.392924 4.297025 47 H 13.211952 11.101060 4.708316 11.248209 2.453833 48 H 10.525196 10.105705 6.344599 8.925489 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797892028 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 3491 3250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 568. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1422 442. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.47D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002356 -0.000001582 2 9 0.000000299 -0.000001734 -0.000000417 3 9 -0.000000308 0.000001073 0.000000197 4 8 -0.000000261 0.000001181 0.000000511 5 7 -0.000000002 -0.000000674 0.000002381 6 7 0.000000148 -0.000000125 -0.000001144 7 7 -0.000000249 0.000000174 0.000003084 8 7 -0.000000023 -0.000000735 0.000004158 9 7 -0.000000348 0.000001768 -0.000000449 10 6 -0.000000116 0.000000080 0.000000128 11 6 0.000000039 -0.000000272 -0.000001250 12 6 0.000000105 -0.000000899 0.000001062 13 6 -0.000000193 0.000000273 0.000000214 14 6 -0.000000093 0.000000833 -0.000002108 15 6 0.000000177 -0.000000878 -0.000001307 16 6 0.000000226 -0.000000531 -0.000000228 17 6 -0.000000147 0.000001505 0.000000614 18 6 0.000000183 -0.000000966 -0.000001235 19 6 0.000000136 -0.000000348 -0.000000007 20 6 -0.000000312 0.000001807 0.000000374 21 6 0.000000340 -0.000001631 0.000003057 22 6 0.000000436 -0.000002135 -0.000001576 23 6 -0.000000149 0.000000815 0.000000305 24 6 0.000000051 -0.000000378 -0.000001107 25 6 -0.000000129 0.000000373 0.000003850 26 6 0.000000258 -0.000001026 -0.000001343 27 6 -0.000000153 0.000000876 -0.000000665 28 6 0.000000162 -0.000000479 -0.000001196 29 6 -0.000000249 0.000001458 -0.000000576 30 6 -0.000000204 0.000000694 -0.000000658 31 6 -0.000000058 0.000001396 -0.000000682 32 1 0.000000244 -0.000001027 -0.000001537 33 1 0.000000158 -0.000001106 0.000001104 34 1 0.000000349 -0.000001871 0.000000737 35 1 -0.000000215 0.000001549 -0.000001856 36 1 -0.000000135 0.000001187 -0.000002108 37 1 0.000000020 0.000000514 -0.000003082 38 1 -0.000000219 0.000001121 0.000001401 39 1 -0.000000446 0.000002230 0.000000593 40 1 0.000000191 -0.000001085 -0.000000271 41 1 -0.000000531 0.000002713 0.000000632 42 1 0.000000312 -0.000002237 0.000002777 43 1 0.000000562 -0.000002895 -0.000001702 44 1 -0.000000334 0.000000970 0.000004699 45 1 0.000000407 -0.000001998 -0.000001642 46 1 -0.000000252 0.000001404 -0.000000541 47 1 0.000000216 -0.000001010 -0.000001374 48 1 -0.000000413 0.000002404 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004699 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000219 RMS 0.000000040 Search for a local minimum. Step number 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= 2.23D-11 DEPred=-3.76D-12 R=-5.93D+00 Trust test=-5.93D+00 RLast= 8.27D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 123 122 121 120 119 118 117 116 115 114 RFO step: Lambda=-1.83205409D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005046 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 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-0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000334 0.000006 NO RMS Displacement 0.000050 0.000004 NO Predicted change in Energy=-1.566454D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720579 2.572133 2 9 0 -3.568669 -1.110782 1.745522 3 9 0 -7.012477 -1.111390 -1.421979 4 8 0 -0.870878 0.268615 -1.268140 5 7 0 -2.116375 2.042203 0.709440 6 7 0 1.546301 -1.023603 0.239136 7 7 0 -1.807973 2.736007 -0.408267 8 7 0 -3.470217 3.763720 0.716427 9 7 0 8.641670 0.969545 -1.663919 10 6 0 -1.557701 -0.217218 -0.142854 11 6 0 -0.888939 -1.569577 0.262748 12 6 0 -1.426307 0.804083 1.011939 13 6 0 -3.036611 -0.461813 -0.473749 14 6 0 -0.805620 -2.526573 -0.929570 15 6 0 0.475065 -1.390089 0.874469 16 6 0 -3.968623 -0.892779 0.471573 17 6 0 -3.517897 -0.264006 -1.770259 18 6 0 2.648260 -0.974212 1.063734 19 6 0 -5.305126 -1.117975 0.185336 20 6 0 -4.850771 -0.476850 -2.109090 21 6 0 -3.108917 2.666783 1.363121 22 6 0 2.400801 -1.320532 2.369784 23 6 0 -5.723944 -0.900689 -1.119196 24 6 0 3.942809 -0.566295 0.498535 25 6 0 -2.650068 3.756349 -0.360008 26 6 0 5.123713 -0.597772 1.256066 27 6 0 4.007685 -0.131691 -0.833801 28 6 0 6.332115 -0.203724 0.705786 29 6 0 5.211362 0.264065 -1.395369 30 6 0 6.383509 0.231335 -0.627067 31 6 0 7.628226 0.638186 -1.199044 32 1 0 -1.532966 -2.012612 1.028659 33 1 0 -0.366512 1.026410 1.160726 34 1 0 -1.844483 0.412615 1.939189 35 1 0 -0.148432 -2.116447 -1.697658 36 1 0 -1.795880 -2.689951 -1.362412 37 1 0 -0.407197 -3.492170 -0.607304 38 1 0 -1.058941 1.225534 -1.330619 39 1 0 -2.811906 0.059085 -2.526916 40 1 0 -5.991246 -1.450691 0.954956 41 1 0 -5.211342 -0.319967 -3.119399 42 1 0 -3.524129 2.297228 2.290452 43 1 0 3.083843 -1.358014 3.206310 44 1 0 -2.663319 4.517482 -1.128087 45 1 0 5.106130 -0.939127 2.285833 46 1 0 3.095961 -0.108370 -1.420038 47 1 0 7.239308 -0.232969 1.299830 48 1 0 5.250611 0.600041 -2.426181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436906 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082425 3.622697 6.201606 2.933888 0.000000 6 N 2.562503 5.332890 8.718928 3.128013 4.799536 7 N 5.939308 4.747277 6.551103 2.775888 1.351201 8 N 7.163237 4.982920 6.394301 4.786525 2.190105 9 N 9.353916 12.846961 15.793706 9.546545 11.068827 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678914 2.965563 6.387354 2.407070 1.449358 13 C 5.018253 2.372638 4.138672 2.419706 2.918367 14 C 3.914631 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303884 16 C 5.228887 1.352935 3.591432 3.737841 3.478724 17 C 6.258854 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255692 9.976343 4.400749 5.650312 19 C 6.534261 2.334419 2.344900 4.868036 4.519905 20 C 7.402941 4.111410 2.355364 4.135512 4.665475 21 C 5.965242 3.824604 6.104846 4.205182 1.342587 22 C 1.712817 6.005686 10.150419 5.144294 5.871082 23 C 7.495348 3.591094 1.340295 4.994167 5.001907 24 C 3.980067 7.633724 11.135699 5.195171 6.600185 25 C 7.080888 5.382011 6.622181 4.019267 2.089699 26 C 4.705556 8.721252 12.438763 6.561811 7.725745 27 C 4.975187 8.063043 11.079248 4.914191 6.679185 28 C 6.080283 9.996465 13.543610 7.483488 8.741920 29 C 6.293188 9.425728 12.301010 6.083573 7.828648 30 C 6.768106 10.318735 13.486558 7.282754 8.792810 31 C 8.193122 11.708962 14.746556 8.507416 10.028500 32 H 2.769298 2.339076 6.069832 3.304185 4.108989 33 H 3.283211 3.894019 7.443750 2.593845 2.073045 34 H 3.416215 2.308909 6.350449 3.354936 2.059554 35 H 4.380738 4.956296 6.942712 2.528820 5.192425 36 H 4.784360 3.910985 5.450531 3.101230 5.175767 37 H 3.818525 4.604531 7.068347 3.846454 5.940066 38 H 5.212964 4.606489 6.396417 0.977224 2.438637 39 H 6.468250 4.493884 4.498411 2.322931 3.858823 40 H 6.935519 2.570878 2.609187 5.840919 5.222567 41 H 8.358551 5.195308 2.598399 4.755335 5.460648 42 H 5.871167 3.451588 6.129388 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189220 6.696126 44 H 8.014989 6.383936 7.119393 4.613603 3.130920 45 H 4.437183 8.693304 12.674312 7.057903 7.971068 46 H 4.904182 7.445998 10.158079 3.987606 6.027278 47 H 6.780323 10.852721 14.535930 8.521806 9.646438 48 H 7.116507 9.905035 12.422590 6.238873 8.135381 6 7 8 9 10 6 N 0.000000 7 N 5.079858 0.000000 8 N 6.950664 2.254814 0.000000 9 N 7.611735 10.672023 12.655878 0.000000 10 C 3.229706 2.975671 4.499327 10.380231 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574082 2.427959 3.608926 10.418817 1.547212 13 C 4.671927 3.426353 4.411311 11.825714 1.535088 14 C 3.025942 5.382492 7.026889 10.100168 2.552973 15 C 1.298271 4.886956 6.492455 8.871568 2.557872 16 C 5.521370 4.314002 4.689492 12.924707 2.578071 17 C 5.500978 3.712000 4.733757 12.222439 2.548138 18 C 1.377212 5.982518 7.746249 6.865802 4.440608 19 C 6.852288 5.237902 5.242126 14.222889 3.868109 20 C 6.836347 4.740662 5.279385 13.577046 3.844191 21 C 6.045937 2.198878 1.323639 12.252342 3.604399 22 C 2.314735 6.472005 7.940532 7.775838 4.816678 23 C 7.397070 5.391272 5.495954 14.497081 4.333354 24 C 2.453501 6.693204 8.587750 5.395767 5.548769 25 C 6.388774 1.323839 1.353296 11.703410 4.126700 26 C 3.743441 7.869711 9.652433 4.833095 6.836891 27 C 2.829331 6.498203 8.573007 4.834835 5.608765 28 C 4.877906 8.726062 10.574802 3.510855 7.935336 29 C 4.214543 7.507059 9.595681 3.512382 6.900771 30 C 5.071859 8.568642 10.553608 2.592162 7.968593 31 C 6.466816 9.698867 11.688175 1.163175 9.285930 32 H 3.329170 4.968880 6.100528 10.939216 2.143944 33 H 2.951396 2.731716 4.162121 9.440826 2.159829 34 H 4.055900 3.303033 3.920211 11.101890 2.194045 35 H 2.795997 5.287997 7.172058 9.316135 2.830287 36 H 4.063478 5.509225 6.983898 11.064595 2.767392 37 H 3.259822 6.386860 7.986382 10.144226 3.502097 38 H 3.782861 1.921799 4.055494 9.709710 1.934187 39 H 5.274204 3.558436 4.967592 11.522070 2.707974 40 H 7.583497 6.073434 5.796771 15.061151 4.731064 41 H 7.578958 5.317155 5.866990 13.988824 4.713754 42 H 6.398835 3.228127 2.151990 12.861044 4.013758 43 H 3.358569 7.331851 8.682591 7.747651 5.836287 44 H 7.091814 2.103191 2.149762 11.860764 4.960893 45 H 4.107126 8.280677 9.906237 5.634147 7.129258 46 H 2.447847 5.758709 7.916581 5.654756 4.826967 47 H 5.844698 9.673970 11.445864 3.492344 8.914536 48 H 4.843764 7.645779 9.794779 3.495262 7.227351 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160081 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439892 4.407132 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628695 6.126382 5.435248 22 C 3.914590 4.583065 6.195847 4.756197 2.439112 23 C 5.072913 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564973 7.047592 5.331956 3.584022 25 C 5.644013 3.477888 4.237362 6.572784 6.146235 26 C 6.171148 6.702802 8.342759 6.607137 4.731100 27 C 5.219853 5.814697 7.061212 5.377038 4.120820 28 C 7.362435 7.829592 9.446212 7.682270 5.978373 29 C 6.582194 7.081342 8.330987 6.648963 5.506442 30 C 7.544770 8.000476 9.446831 7.705916 6.308196 31 C 8.919257 9.322046 10.745919 9.012107 7.718877 32 H 1.094381 2.818763 2.631189 2.151243 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240566 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737251 3.781973 3.749276 39 H 3.759330 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091750 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099803 2.874880 3.935834 6.405302 5.620931 43 H 4.948971 5.461812 7.197636 5.796461 3.499177 44 H 6.491158 4.460857 5.035959 7.287603 6.982770 45 H 6.358553 6.879995 8.610886 6.914304 4.862312 46 H 4.565777 5.215169 6.215209 4.616340 3.711692 47 H 8.302437 8.732196 10.430362 8.657466 6.875670 48 H 7.044974 7.512892 8.580068 6.978072 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768876 4.309855 6.818472 4.531544 4.997272 22 C 6.660010 7.299807 1.373659 8.012125 8.564894 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918211 7.803905 1.470273 9.269668 9.172499 25 C 4.903519 4.348009 7.244137 5.577254 5.081570 26 C 9.130883 9.162285 2.511288 10.496559 10.527546 27 C 8.118173 7.584777 2.481637 9.420182 8.956435 28 C 10.326415 10.156631 3.780551 11.684694 11.534949 29 C 9.439062 8.753249 3.761651 10.724047 10.114587 30 C 10.470782 9.979484 4.273668 11.794271 11.353720 31 C 11.816163 11.197155 5.702636 13.125250 12.561721 32 H 2.738027 3.851171 4.308382 3.967462 4.817869 33 H 4.139253 4.493003 3.619495 5.471716 5.749788 34 H 2.893081 4.125304 4.782724 4.170701 5.120300 35 H 4.560349 3.845790 4.092856 5.579794 4.996953 36 H 3.363650 3.002813 5.346057 4.145050 3.845477 37 H 4.539225 4.631411 4.297476 5.500435 5.576097 38 H 4.025095 2.908346 4.931040 5.081361 4.228723 39 H 3.351861 1.084131 6.616183 3.867547 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698924 4.800972 7.092640 4.389427 5.367631 43 H 7.578423 8.339428 2.219835 8.919568 9.591039 44 H 5.790825 4.899522 7.948311 6.361022 5.539916 45 H 9.254449 9.554136 2.745156 10.622539 10.893527 46 H 7.355395 6.624952 2.668191 8.612478 7.985055 47 H 11.257845 11.186772 4.656491 12.624902 12.563846 48 H 9.778536 8.835357 4.629256 11.008868 10.163570 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072190 8.852159 0.000000 24 C 7.805584 2.539338 9.806884 0.000000 25 C 2.089705 7.664056 5.631437 7.930219 0.000000 26 C 8.856917 3.029357 11.108793 1.403345 9.055481 27 C 7.956378 3.776027 9.766135 1.402929 7.724442 28 C 9.889640 4.412638 12.213307 2.425529 9.874092 29 C 9.088970 4.958486 11.000629 2.426025 8.664301 30 C 9.999921 5.220285 12.170213 2.803607 9.700647 31 C 11.223464 6.625638 13.440794 4.232593 10.773590 32 H 4.948962 4.213326 4.838796 5.688319 6.037981 33 H 3.201964 3.824654 6.133012 4.641708 3.870378 34 H 2.648003 4.605610 5.111624 6.043715 4.137128 35 H 6.404071 4.865815 5.735766 4.895354 6.522056 36 H 6.152007 5.780721 4.323227 6.395748 6.579455 37 H 7.008178 4.632917 5.936801 5.357814 7.591617 38 H 3.679107 5.669678 5.131060 5.619071 3.143055 39 H 4.692621 7.283771 3.373841 7.427693 4.288524 40 H 5.042619 8.511470 2.162420 9.983783 6.325019 41 H 5.782201 9.438060 2.144951 9.846248 5.548938 42 H 1.081164 6.942570 5.166388 8.195480 3.149278 43 H 7.612268 1.080614 9.823251 2.949015 8.470718 44 H 3.135245 8.483090 6.222868 8.493033 1.081409 45 H 9.018924 2.733372 11.352806 2.164892 9.444923 46 H 7.344927 4.039224 8.860530 2.146571 7.005467 47 H 10.747015 5.073337 13.203917 3.408825 10.792103 48 H 9.408079 5.900110 11.153531 3.409494 8.755117 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809175 6.140475 8.076869 7.519650 8.393290 33 H 5.726223 4.944991 6.825819 6.182837 7.027883 34 H 7.074129 6.498739 8.292039 7.805530 8.620811 35 H 6.231081 4.686023 7.171648 5.872445 7.023140 36 H 7.688590 6.364393 8.747747 7.604521 8.716482 37 H 6.514649 5.552955 7.612910 6.804304 7.744583 38 H 6.945545 5.268737 7.798553 6.343920 7.541451 39 H 8.815693 7.029214 9.702192 8.105260 9.391206 40 H 11.151702 10.242950 12.388794 11.574232 12.588351 41 H 11.226541 9.499992 12.161288 10.580460 11.872498 42 H 9.178026 8.508162 10.291330 9.696795 10.532859 43 H 2.922754 4.322019 4.258670 5.322869 5.301755 44 H 9.617061 8.136566 10.323309 8.953971 10.023331 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344763 3.257869 0.000000 34 H 9.981563 2.609183 1.779648 0.000000 35 H 8.265169 3.059496 4.253877 4.743353 0.000000 36 H 9.995847 2.499026 4.713879 4.530877 1.776340 37 H 9.054171 2.476454 4.852335 4.878295 1.774386 38 H 8.707994 4.034412 2.593436 3.459704 3.483185 39 H 10.540158 4.309260 4.529279 4.583337 3.537612 40 H 13.946079 4.494157 6.149472 4.651480 6.451207 41 H 13.017692 5.796713 6.603376 6.120598 5.557134 42 H 11.802713 4.912390 3.586336 2.548796 6.839655 43 H 6.636518 5.146416 4.666352 5.387868 5.922139 44 H 10.998630 6.969317 4.764617 5.189278 7.117449 45 H 4.581840 6.841817 5.922754 7.089316 6.698112 46 H 4.598653 5.572182 4.465063 5.996984 3.825641 47 H 2.674798 8.955080 7.710635 9.129119 8.192138 48 H 2.675887 8.048527 6.678306 8.332583 6.087669 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817124 0.000000 39 H 3.153660 4.698823 2.421696 0.000000 40 H 4.950460 6.147349 6.059180 4.950865 0.000000 41 H 4.513225 6.281186 4.778152 2.500402 4.299670 42 H 6.418895 7.185359 4.509749 5.359439 4.681571 43 H 6.816083 5.593356 6.664916 8.344932 9.350638 44 H 7.263225 8.337615 3.667692 4.675051 7.143756 45 H 8.000802 6.729417 7.468105 9.319564 11.188596 46 H 5.531545 4.937889 4.364689 6.012995 9.487874 47 H 9.734420 8.528106 8.826519 10.759004 13.290950 48 H 7.849120 7.215629 6.434435 8.081272 11.917086 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483427 7.606898 0.000000 44 H 5.818819 4.166165 9.291842 0.000000 45 H 11.664053 9.217125 2.261059 10.089290 0.000000 46 H 8.481974 7.961170 4.792165 7.392770 4.297024 47 H 13.211958 11.101118 4.708320 11.248270 2.453835 48 H 10.525180 10.105599 6.344590 8.925339 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740324 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800735642 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3349. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 2534 2060. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3349. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000424 -0.000002439 -0.000001703 2 9 0.000000360 -0.000001763 -0.000000250 3 9 -0.000000072 0.000001095 0.000000266 4 8 -0.000000145 0.000001053 0.000000417 5 7 0.000000076 -0.000000753 0.000002223 6 7 -0.000000041 -0.000000319 -0.000001095 7 7 0.000000032 0.000000440 0.000002742 8 7 -0.000000015 -0.000000878 0.000004222 9 7 -0.000000325 0.000001793 -0.000000461 10 6 0.000000094 0.000000036 0.000000172 11 6 0.000000143 -0.000000321 -0.000001181 12 6 0.000000187 -0.000001135 0.000001081 13 6 0.000000091 0.000000397 0.000000042 14 6 -0.000000056 0.000000791 -0.000002170 15 6 0.000000242 -0.000000689 -0.000001252 16 6 -0.000000042 -0.000000620 0.000000127 17 6 -0.000000451 0.000001520 0.000000213 18 6 0.000000207 -0.000000860 -0.000001325 19 6 -0.000000012 -0.000000368 -0.000000111 20 6 -0.000000367 0.000001766 0.000000549 21 6 -0.000000069 -0.000001072 0.000003100 22 6 0.000000446 -0.000002146 -0.000001485 23 6 -0.000000170 0.000000891 0.000000064 24 6 0.000000218 -0.000000331 -0.000001067 25 6 -0.000000216 0.000000016 0.000004187 26 6 0.000000166 -0.000001019 -0.000001329 27 6 -0.000000116 0.000000869 -0.000000794 28 6 0.000000027 -0.000000529 -0.000000987 29 6 -0.000000326 0.000001391 -0.000000565 30 6 -0.000000081 0.000000827 -0.000000908 31 6 -0.000000203 0.000001296 -0.000000616 32 1 0.000000244 -0.000001009 -0.000001501 33 1 0.000000180 -0.000001119 0.000001081 34 1 0.000000267 -0.000001867 0.000000822 35 1 -0.000000228 0.000001547 -0.000001846 36 1 -0.000000150 0.000001193 -0.000002103 37 1 -0.000000018 0.000000558 -0.000003088 38 1 -0.000000325 0.000001279 0.000001368 39 1 -0.000000400 0.000002246 0.000000627 40 1 0.000000219 -0.000001092 -0.000000236 41 1 -0.000000494 0.000002710 0.000000692 42 1 0.000000328 -0.000002227 0.000002799 43 1 0.000000607 -0.000002897 -0.000001679 44 1 -0.000000324 0.000000924 0.000004733 45 1 0.000000432 -0.000001953 -0.000001653 46 1 -0.000000197 0.000001377 -0.000000537 47 1 0.000000275 -0.000000987 -0.000001310 48 1 -0.000000422 0.000002381 -0.000000275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004733 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000268 RMS 0.000000057 Search for a local minimum. Step number 124 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 124 DE= -1.96D-11 DEPred=-1.57D-11 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.68D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 124 123 122 121 120 119 118 117 116 115 RFO step: Lambda=-4.21387793D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38810 0.61190 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003081 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000204 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-2.419067D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568668 -1.110790 1.745517 3 9 0 -7.012476 -1.111385 -1.421984 4 8 0 -0.870879 0.268626 -1.268137 5 7 0 -2.116379 2.042200 0.709453 6 7 0 1.546303 -1.023602 0.239132 7 7 0 -1.807980 2.736012 -0.408249 8 7 0 -3.470228 3.763712 0.716451 9 7 0 8.641677 0.969525 -1.663923 10 6 0 -1.557701 -0.217214 -0.142854 11 6 0 -0.888938 -1.569575 0.262741 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036611 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929583 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263995 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850770 -0.476839 -2.109092 21 6 0 -3.108924 2.666773 1.363138 22 6 0 2.400800 -1.320534 2.369780 23 6 0 -5.723943 -0.900684 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650080 3.756350 -0.359984 26 6 0 5.123705 -0.597718 1.256082 27 6 0 4.007699 -0.131748 -0.833821 28 6 0 6.332108 -0.203675 0.705802 29 6 0 5.211377 0.264002 -1.395390 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628232 0.638170 -1.199048 32 1 0 -1.532964 -2.012615 1.028648 33 1 0 -0.366514 1.026409 1.160733 34 1 0 -1.844483 0.412606 1.939193 35 1 0 -0.148430 -2.116433 -1.697669 36 1 0 -1.795878 -2.689939 -1.362427 37 1 0 -0.407194 -3.492163 -0.607323 38 1 0 -1.058945 1.225545 -1.330612 39 1 0 -2.811906 0.059100 -2.526914 40 1 0 -5.991245 -1.450697 0.954950 41 1 0 -5.211342 -0.319950 -3.119400 42 1 0 -3.524134 2.297212 2.290468 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663333 4.517487 -1.128059 45 1 0 5.106113 -0.939023 2.285866 46 1 0 3.095982 -0.108468 -1.420072 47 1 0 7.239293 -0.232878 1.299861 48 1 0 5.250635 0.599933 -2.426216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128016 4.799541 7 N 5.939305 4.747274 6.551099 2.775889 1.351201 8 N 7.163231 4.982914 6.394294 4.786526 2.190105 9 N 9.353917 12.846965 15.793709 9.546550 11.068845 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195173 6.600191 25 C 7.080884 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561803 7.725722 27 C 4.975189 8.063054 11.079254 4.914209 6.679227 28 C 6.080283 9.996460 13.543608 7.483483 8.741905 29 C 6.293189 9.425738 12.301016 6.083589 7.828689 30 C 6.768107 10.318739 13.486561 7.282759 8.792824 31 C 8.193123 11.708966 14.746558 8.507421 10.028516 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942713 2.528821 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606488 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871160 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189220 6.696125 44 H 8.014986 6.383931 7.119385 4.613604 3.130920 45 H 4.437184 8.693291 12.674308 7.057888 7.971020 46 H 4.904183 7.446017 10.158090 3.987640 6.027351 47 H 6.780323 10.852712 14.535926 8.521796 9.646407 48 H 7.116508 9.905051 12.422600 6.238897 8.135445 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611735 10.672044 12.655904 0.000000 10 C 3.229708 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574085 2.427959 3.608926 10.418828 1.547212 13 C 4.671928 3.426351 4.411307 11.825719 1.535088 14 C 3.025941 5.382492 7.026888 10.100162 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924711 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852289 5.237899 5.242119 14.222893 3.868109 20 C 6.836348 4.740659 5.279381 13.577050 3.844191 21 C 6.045941 2.198878 1.323639 12.252362 3.604398 22 C 2.314734 6.472004 7.940530 7.775839 4.816676 23 C 7.397071 5.391268 5.495947 14.497084 4.333354 24 C 2.453501 6.693212 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703436 4.126699 26 C 3.743443 7.869689 9.652407 4.833095 6.836884 27 C 2.829328 6.498252 8.573059 4.834835 5.608780 28 C 4.877908 8.726047 10.574784 3.510855 7.935331 29 C 4.214541 7.507107 9.595734 3.512382 6.900785 30 C 5.071859 8.568659 10.553627 2.592162 7.968597 31 C 6.466816 9.698887 11.688198 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440838 2.159829 34 H 4.055902 3.303033 3.920211 11.101899 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983896 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144217 3.502097 38 H 3.782867 1.921800 4.055496 9.709723 1.934187 39 H 5.274205 3.558436 4.967591 11.522074 2.707974 40 H 7.583498 6.073430 5.796763 15.061155 4.731064 41 H 7.578960 5.317153 5.866986 13.988827 4.713754 42 H 6.398838 3.228127 2.151990 12.861062 4.013758 43 H 3.358569 7.331852 8.682590 7.747654 5.836286 44 H 7.091821 2.103190 2.149762 11.860795 4.960892 45 H 4.107131 8.280629 9.906181 5.634146 7.129243 46 H 2.447842 5.758793 7.916668 5.654756 4.826995 47 H 5.844700 9.673939 11.445826 3.492344 8.914526 48 H 4.843761 7.645853 9.794861 3.495262 7.227372 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702784 8.342753 6.607151 4.731102 27 C 5.219851 5.814728 7.061224 5.377018 4.120819 28 C 7.362437 7.829580 9.446209 7.682279 5.978374 29 C 6.582192 7.081372 8.330998 6.648945 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919257 9.322056 10.745924 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982772 45 H 6.358559 6.879958 8.610875 6.914330 4.862316 46 H 4.565772 5.215224 6.215229 4.616303 3.711690 47 H 8.302440 8.732172 10.430355 8.657482 6.875672 48 H 7.044970 7.512936 8.580085 6.978043 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997270 22 C 6.660008 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081565 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118184 7.584787 2.481637 9.420191 8.956443 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439072 8.753259 3.761651 10.724055 10.114595 30 C 10.470785 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931043 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092640 4.389424 5.367630 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899518 7.948316 6.361014 5.539910 45 H 9.254439 9.554128 2.745158 10.622531 10.893521 46 H 7.355412 6.624969 2.668191 8.612493 7.985069 47 H 11.257837 11.186766 4.656491 12.624896 12.563841 48 H 9.778551 8.835372 4.629256 11.008881 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072187 8.852158 0.000000 24 C 7.805590 2.539338 9.806886 0.000000 25 C 2.089705 7.664055 5.631430 7.930228 0.000000 26 C 8.856892 3.029356 11.108790 1.403345 9.055457 27 C 7.956423 3.776029 9.766143 1.402929 7.724496 28 C 9.889623 4.412638 12.213305 2.425529 9.874077 29 C 9.089016 4.958488 11.000637 2.426025 8.664356 30 C 9.999936 5.220286 12.170216 2.803607 9.700667 31 C 11.223482 6.625640 13.440797 4.232594 10.773614 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641712 3.870379 34 H 2.648002 4.605606 5.111624 6.043717 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669678 5.131057 5.619077 3.143056 39 H 4.692621 7.283770 3.373841 7.427695 4.288523 40 H 5.042613 8.511469 2.162420 9.983784 6.325011 41 H 5.782199 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166385 8.195485 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222860 8.493043 1.081409 45 H 9.018871 2.733370 11.352800 2.164892 9.444870 46 H 7.345004 4.039227 8.860543 2.146571 7.005557 47 H 10.746980 5.073336 13.203913 3.408825 10.792067 48 H 9.408149 5.900113 11.153542 3.409494 8.755202 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726201 4.945029 6.825804 6.182872 7.027893 34 H 7.074110 6.498766 8.292026 7.805555 8.620818 35 H 6.231094 4.686001 7.171658 5.872425 7.023136 36 H 7.688602 6.364375 8.747755 7.604504 8.716478 37 H 6.514670 5.552924 7.612926 6.804276 7.744577 38 H 6.945533 5.268769 7.798546 6.343950 7.541462 39 H 8.815690 7.029224 9.702190 8.105270 9.391209 40 H 11.151698 10.242959 12.388792 11.574240 12.588354 41 H 11.226539 9.500000 12.161287 10.580467 11.872501 42 H 9.178000 8.508204 10.291312 9.696837 10.532873 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617038 8.136623 10.323293 8.954031 10.023354 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344774 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253877 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530877 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483186 39 H 10.540163 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494157 6.149471 4.651480 6.451208 41 H 13.017696 5.796713 6.603376 6.120599 5.557135 42 H 11.802729 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146414 4.666351 5.387865 5.922139 44 H 10.998657 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841823 5.922710 7.089279 6.698139 46 H 4.598653 5.572177 4.465129 5.997030 3.825597 47 H 2.674798 8.955083 7.710607 9.129096 8.192155 48 H 2.675887 8.048522 6.678357 8.332622 6.087637 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359440 4.681567 43 H 6.816083 5.593358 6.664918 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675050 7.143748 45 H 8.000827 6.729460 7.468080 9.319556 11.188588 46 H 5.531511 4.937833 4.364747 6.013013 9.487887 47 H 9.734436 8.528133 8.826502 10.758999 13.290944 48 H 7.849092 7.215584 6.434481 8.081287 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291844 0.000000 45 H 11.664049 9.217071 2.261051 10.089236 0.000000 46 H 8.481985 7.961240 4.792171 7.392865 4.297025 47 H 13.211955 11.101082 4.708318 11.248234 2.453834 48 H 10.525191 10.105664 6.344595 8.925432 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798953790 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 208. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 3052 1943. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000485 -0.000002376 -0.000001626 2 9 0.000000328 -0.000001745 -0.000000351 3 9 -0.000000195 0.000001086 0.000000228 4 8 -0.000000212 0.000001132 0.000000469 5 7 0.000000133 -0.000000812 0.000002303 6 7 0.000000118 -0.000000182 -0.000001115 7 7 -0.000000172 0.000000299 0.000002949 8 7 0.000000045 -0.000000743 0.000004050 9 7 -0.000000286 0.000001797 -0.000000477 10 6 -0.000000007 0.000000074 0.000000142 11 6 0.000000086 -0.000000285 -0.000001217 12 6 0.000000137 -0.000000987 0.000001063 13 6 -0.000000061 0.000000319 0.000000195 14 6 -0.000000081 0.000000813 -0.000002119 15 6 0.000000159 -0.000000827 -0.000001286 16 6 0.000000082 -0.000000583 -0.000000078 17 6 -0.000000293 0.000001516 0.000000409 18 6 0.000000221 -0.000000927 -0.000001238 19 6 0.000000075 -0.000000347 -0.000000078 20 6 -0.000000359 0.000001782 0.000000451 21 6 0.000000146 -0.000001360 0.000003059 22 6 0.000000444 -0.000002134 -0.000001589 23 6 -0.000000155 0.000000839 0.000000230 24 6 0.000000055 -0.000000367 -0.000001119 25 6 -0.000000247 0.000000271 0.000004071 26 6 0.000000251 -0.000001025 -0.000001348 27 6 -0.000000119 0.000000885 -0.000000705 28 6 0.000000151 -0.000000469 -0.000001216 29 6 -0.000000225 0.000001439 -0.000000525 30 6 -0.000000109 0.000000750 -0.000000752 31 6 -0.000000287 0.000001301 -0.000000578 32 1 0.000000235 -0.000001020 -0.000001526 33 1 0.000000165 -0.000001108 0.000001093 34 1 0.000000311 -0.000001875 0.000000780 35 1 -0.000000213 0.000001554 -0.000001861 36 1 -0.000000151 0.000001187 -0.000002112 37 1 0.000000007 0.000000528 -0.000003085 38 1 -0.000000263 0.000001176 0.000001399 39 1 -0.000000417 0.000002239 0.000000601 40 1 0.000000209 -0.000001085 -0.000000260 41 1 -0.000000511 0.000002712 0.000000658 42 1 0.000000301 -0.000002264 0.000002836 43 1 0.000000576 -0.000002896 -0.000001696 44 1 -0.000000322 0.000000923 0.000004730 45 1 0.000000412 -0.000001991 -0.000001630 46 1 -0.000000232 0.000001396 -0.000000537 47 1 0.000000210 -0.000001008 -0.000001355 48 1 -0.000000426 0.000002392 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004730 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000098 RMS 0.000000015 Search for a local minimum. Step number 125 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 125 DE= 5.00D-12 DEPred=-2.42D-11 R=-2.07D-01 Trust test=-2.07D-01 RLast= 1.03D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 125 124 123 122 121 120 119 118 117 116 RFO step: Lambda=-2.87212943D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.78900 0.21100 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000685 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 -0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 -0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 -0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 -0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 0.00000 -0.00000 0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 -0.00000 -0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 -0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 -0.00000 0.00000 0.00000 2.09459 A54 1.92778 0.00000 -0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00280 0.00000 -0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 0.00000 2.07227 A72 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A75 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 -0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 -0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 0.00000 -2.79782 D6 -0.71853 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-0.00000 0.00000 0.00000 0.00544 D25 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 -0.00000 -0.00000 0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 -0.00000 -0.00000 0.00000 0.00000 1.25266 D32 -2.98202 0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 -0.00000 -0.00000 0.00000 0.00000 -0.81757 D35 1.23094 0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 -0.00000 -0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16051 -0.00000 -0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 0.00000 -0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 -0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 -0.00000 0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 -0.00000 0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 -0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 -0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 -0.00000 -0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 -0.00000 -0.00000 -0.00000 1.13228 D48 -3.09425 -0.00000 -0.00000 0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 -0.00000 0.00000 -0.00000 0.05352 D50 1.12909 0.00000 -0.00000 0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 -0.00000 0.00000 -0.00000 -2.00633 D52 -0.98340 -0.00000 -0.00000 0.00000 -0.00000 -0.98340 D53 2.16437 -0.00000 -0.00000 0.00000 -0.00000 2.16437 D54 1.12674 0.00000 -0.00000 0.00000 0.00000 1.12674 D55 -0.97580 0.00000 -0.00000 0.00000 0.00000 -0.97580 D56 -3.06491 0.00000 -0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 -0.00000 -0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 -0.00000 0.00000 0.00000 3.10985 D59 1.02073 -0.00000 -0.00000 0.00000 0.00000 1.02073 D60 -3.11796 0.00000 -0.00000 0.00000 0.00000 -3.11796 D61 1.06270 0.00000 -0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 -0.00000 0.00000 0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00000 0.00000 1.93530 D64 -1.23683 0.00000 0.00000 0.00000 0.00000 -1.23683 D65 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16755 D66 0.94350 0.00000 0.00000 0.00000 0.00000 0.94350 D67 -0.10284 0.00000 0.00000 0.00000 0.00000 -0.10284 D68 3.00821 0.00000 0.00000 0.00000 0.00000 3.00821 D69 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D71 3.13568 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 -0.00000 0.00000 0.00000 -0.00503 D73 3.14007 -0.00000 -0.00000 0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 0.00000 -0.00000 0.00000 0.00000 -3.13857 D78 0.00310 0.00000 -0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13584 0.00000 0.00000 -0.00000 0.00000 -3.13584 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D89 -3.05096 0.00000 0.00001 -0.00000 0.00001 -3.05095 D90 0.09123 0.00000 0.00001 -0.00000 0.00001 0.09124 D91 0.09488 0.00000 0.00001 -0.00000 0.00001 0.09490 D92 -3.04611 0.00000 0.00001 -0.00000 0.00001 -3.04610 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13678 D102 0.01185 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 -0.00000 0.00000 -3.13034 D105 3.13762 -0.00000 -0.00000 -0.00000 -0.00000 3.13762 D106 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D111 3.13250 0.00000 -0.00000 0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000046 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.482927D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572127 2 9 0 -3.568668 -1.110787 1.745518 3 9 0 -7.012477 -1.111385 -1.421982 4 8 0 -0.870878 0.268623 -1.268138 5 7 0 -2.116378 2.042200 0.709450 6 7 0 1.546303 -1.023603 0.239133 7 7 0 -1.807978 2.736011 -0.408253 8 7 0 -3.470225 3.763714 0.716445 9 7 0 8.641675 0.969531 -1.663922 10 6 0 -1.557701 -0.217215 -0.142854 11 6 0 -0.888938 -1.569576 0.262742 12 6 0 -1.426308 0.804080 1.011943 13 6 0 -3.036611 -0.461810 -0.473750 14 6 0 -0.805618 -2.526566 -0.929581 15 6 0 0.475066 -1.390089 0.874464 16 6 0 -3.968622 -0.892779 0.471571 17 6 0 -3.517897 -0.263997 -1.770260 18 6 0 2.648260 -0.974212 1.063732 19 6 0 -5.305125 -1.117975 0.185333 20 6 0 -4.850771 -0.476841 -2.109091 21 6 0 -3.108922 2.666775 1.363134 22 6 0 2.400800 -1.320534 2.369781 23 6 0 -5.723943 -0.900685 -1.119199 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650077 3.756349 -0.359990 26 6 0 5.123706 -0.597730 1.256078 27 6 0 4.007695 -0.131735 -0.833817 28 6 0 6.332109 -0.203686 0.705798 29 6 0 5.211374 0.264017 -1.395385 30 6 0 6.383513 0.231328 -0.627070 31 6 0 7.628230 0.638175 -1.199047 32 1 0 -1.532965 -2.012615 1.028651 33 1 0 -0.366513 1.026408 1.160731 34 1 0 -1.844483 0.412608 1.939192 35 1 0 -0.148430 -2.116437 -1.697666 36 1 0 -1.795879 -2.689942 -1.362424 37 1 0 -0.407196 -3.492165 -0.607318 38 1 0 -1.058945 1.225542 -1.330614 39 1 0 -2.811906 0.059096 -2.526915 40 1 0 -5.991245 -1.450694 0.954952 41 1 0 -5.211342 -0.319954 -3.119400 42 1 0 -3.524132 2.297216 2.290465 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663330 4.517486 -1.128066 45 1 0 5.106117 -0.939045 2.285859 46 1 0 3.095978 -0.108447 -1.420064 47 1 0 7.239296 -0.232897 1.299854 48 1 0 5.250629 0.599957 -2.426208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082422 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799539 7 N 5.939306 4.747275 6.551100 2.775889 1.351201 8 N 7.163233 4.982915 6.394294 4.786526 2.190105 9 N 9.353916 12.846964 15.793708 9.546549 11.068840 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098174 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824600 6.104843 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144293 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135700 5.195172 6.600189 25 C 7.080886 5.382006 6.622175 4.019268 2.089699 26 C 4.705557 8.721247 12.438761 6.561805 7.725727 27 C 4.975188 8.063051 11.079253 4.914204 6.679217 28 C 6.080283 9.996461 13.543609 7.483484 8.741907 29 C 6.293189 9.425736 12.301015 6.083585 7.828679 30 C 6.768106 10.318738 13.486560 7.282757 8.792820 31 C 8.193123 11.708965 14.746557 8.507420 10.028511 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416211 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942713 2.528821 5.192426 36 H 4.784361 3.910987 5.450531 3.101229 5.175766 37 H 3.818527 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606489 6.396415 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871162 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189220 6.696125 44 H 8.014987 6.383932 7.119386 4.613603 3.130920 45 H 4.437183 8.693294 12.674309 7.057891 7.971030 46 H 4.904183 7.446012 10.158087 3.987632 6.027335 47 H 6.780323 10.852714 14.535927 8.521798 9.646413 48 H 7.116508 9.905047 12.422598 6.238891 8.135429 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611735 10.672038 12.655897 0.000000 10 C 3.229708 2.975671 4.499327 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418825 1.547212 13 C 4.671928 3.426352 4.411308 11.825717 1.535088 14 C 3.025942 5.382492 7.026888 10.100164 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.314000 4.689487 12.924710 2.578071 17 C 5.500980 3.711999 4.733754 12.222442 2.548138 18 C 1.377212 5.982520 7.746252 6.865803 4.440608 19 C 6.852289 5.237899 5.242120 14.222892 3.868109 20 C 6.836348 4.740660 5.279381 13.577049 3.844191 21 C 6.045940 2.198878 1.323639 12.252356 3.604398 22 C 2.314734 6.472005 7.940531 7.775839 4.816677 23 C 7.397070 5.391269 5.495948 14.497083 4.333354 24 C 2.453501 6.693209 8.587756 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703429 4.126699 26 C 3.743442 7.869693 9.652412 4.833095 6.836885 27 C 2.829329 6.498240 8.573047 4.834835 5.608776 28 C 4.877907 8.726049 10.574787 3.510855 7.935332 29 C 4.214541 7.507095 9.595722 3.512382 6.900782 30 C 5.071859 8.568654 10.553622 2.592162 7.968596 31 C 6.466816 9.698881 11.688191 1.163175 9.285933 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951399 2.731716 4.162122 9.440834 2.159829 34 H 4.055901 3.303034 3.920211 11.101896 2.194045 35 H 2.795996 5.287999 7.172059 9.316130 2.830288 36 H 4.063477 5.509224 6.983896 11.064591 2.767392 37 H 3.259821 6.386861 7.986381 10.144220 3.502097 38 H 3.782866 1.921800 4.055495 9.709719 1.934187 39 H 5.274205 3.558437 4.967591 11.522073 2.707974 40 H 7.583498 6.073430 5.796764 15.061153 4.731064 41 H 7.578959 5.317154 5.866987 13.988826 4.713754 42 H 6.398837 3.228127 2.151990 12.861057 4.013758 43 H 3.358569 7.331852 8.682591 7.747653 5.836286 44 H 7.091819 2.103190 2.149761 11.860786 4.960892 45 H 4.107130 8.280639 9.906192 5.634146 7.129246 46 H 2.447843 5.758774 7.916648 5.654756 4.826988 47 H 5.844700 9.673945 11.445834 3.492344 8.914528 48 H 4.843761 7.645835 9.794842 3.495262 7.227367 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564975 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171150 6.702788 8.342754 6.607148 4.731102 27 C 5.219851 5.814721 7.061221 5.377023 4.120819 28 C 7.362437 7.829582 9.446209 7.682278 5.978374 29 C 6.582192 7.081364 8.330995 6.648949 5.506441 30 C 7.544770 8.000482 9.446834 7.705913 6.308196 31 C 8.919257 9.322053 10.745922 9.012103 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358557 6.879965 8.610877 6.914325 4.862315 46 H 4.565773 5.215212 6.215224 4.616311 3.711690 47 H 8.302439 8.732177 10.430356 8.657479 6.875672 48 H 7.044971 7.512925 8.580081 6.978050 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818473 4.531540 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269668 9.172501 25 C 4.903514 4.348007 7.244140 5.577248 5.081566 26 C 9.130879 9.162282 2.511288 10.496555 10.527543 27 C 8.118181 7.584785 2.481637 9.420189 8.956441 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439069 8.753256 3.761651 10.724053 10.114593 30 C 10.470784 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125252 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170701 5.120301 35 H 4.560350 3.845791 4.092856 5.579795 4.996954 36 H 3.363651 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092640 4.389424 5.367630 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539910 45 H 9.254441 9.554130 2.745158 10.622532 10.893522 46 H 7.355408 6.624966 2.668191 8.612489 7.985066 47 H 11.257839 11.186768 4.656491 12.624897 12.563842 48 H 9.778547 8.835369 4.629256 11.008878 10.163579 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072187 8.852158 0.000000 24 C 7.805588 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631431 7.930225 0.000000 26 C 8.856897 3.029356 11.108790 1.403345 9.055461 27 C 7.956412 3.776029 9.766141 1.402929 7.724483 28 C 9.889626 4.412638 12.213305 2.425529 9.874079 29 C 9.089004 4.958488 11.000635 2.426025 8.664343 30 C 9.999931 5.220286 12.170215 2.803607 9.700662 31 C 11.223477 6.625639 13.440796 4.232593 10.773607 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641711 3.870379 34 H 2.648002 4.605607 5.111624 6.043716 4.137127 35 H 6.404071 4.865815 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395748 6.579453 37 H 7.008177 4.632919 5.936800 5.357814 7.591617 38 H 3.679109 5.669679 5.131057 5.619076 3.143055 39 H 4.692621 7.283770 3.373841 7.427694 4.288523 40 H 5.042614 8.511469 2.162420 9.983784 6.325012 41 H 5.782199 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942567 5.166385 8.195483 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470720 44 H 3.135245 8.483090 6.222861 8.493040 1.081409 45 H 9.018882 2.733371 11.352801 2.164892 9.444881 46 H 7.344987 4.039227 8.860540 2.146571 7.005537 47 H 10.746987 5.073336 13.203913 3.408825 10.792074 48 H 9.408132 5.900112 11.153539 3.409494 8.755183 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726205 4.945019 6.825806 6.182863 7.027889 34 H 7.074114 6.498760 8.292028 7.805549 8.620816 35 H 6.231091 4.686006 7.171656 5.872430 7.023137 36 H 7.688599 6.364379 8.747754 7.604508 8.716479 37 H 6.514667 5.552932 7.612923 6.804283 7.744579 38 H 6.945536 5.268762 7.798547 6.343943 7.541459 39 H 8.815690 7.029222 9.702190 8.105268 9.391208 40 H 11.151698 10.242957 12.388792 11.574238 12.588353 41 H 11.226539 9.499998 12.161288 10.580466 11.872501 42 H 9.178005 8.508194 10.291315 9.696827 10.532869 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617042 8.136609 10.323295 8.954017 10.023348 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344771 3.257870 0.000000 34 H 9.981569 2.609182 1.779648 0.000000 35 H 8.265165 3.059497 4.253877 4.743353 0.000000 36 H 9.995843 2.499027 4.713879 4.530877 1.776339 37 H 9.054166 2.476453 4.852335 4.878295 1.774386 38 H 8.708003 4.034412 2.593437 3.459705 3.483186 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494157 6.149471 4.651480 6.451208 41 H 13.017695 5.796713 6.603376 6.120599 5.557135 42 H 11.802724 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666352 5.387866 5.922139 44 H 10.998650 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841822 5.922719 7.089286 6.698133 46 H 4.598653 5.572178 4.465114 5.997020 3.825607 47 H 2.674798 8.955083 7.710612 9.129100 8.192152 48 H 2.675887 8.048524 6.678344 8.332613 6.087644 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593357 6.664918 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675050 7.143750 45 H 8.000822 6.729451 7.468085 9.319558 11.188590 46 H 5.531518 4.937846 4.364734 6.013009 9.487884 47 H 9.734432 8.528128 8.826506 10.759000 13.290945 48 H 7.849098 7.215595 6.434470 8.081284 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664050 9.217082 2.261053 10.089247 0.000000 46 H 8.481983 7.961224 4.792170 7.392843 4.297024 47 H 13.211956 11.101089 4.708318 11.248241 2.453834 48 H 10.525188 10.105648 6.344594 8.925410 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799568158 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 739. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 739. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000528 -0.000002381 -0.000001577 2 9 0.000000302 -0.000001733 -0.000000434 3 9 -0.000000289 0.000001072 0.000000195 4 8 -0.000000220 0.000001164 0.000000479 5 7 0.000000130 -0.000000764 0.000002264 6 7 0.000000259 -0.000000142 -0.000001154 7 7 -0.000000225 0.000000153 0.000003172 8 7 -0.000000015 -0.000000634 0.000004007 9 7 -0.000000347 0.000001769 -0.000000449 10 6 -0.000000115 0.000000090 0.000000161 11 6 0.000000009 -0.000000269 -0.000001266 12 6 0.000000068 -0.000000865 0.000001065 13 6 -0.000000173 0.000000255 0.000000227 14 6 -0.000000095 0.000000805 -0.000002124 15 6 0.000000118 -0.000000855 -0.000001247 16 6 0.000000171 -0.000000547 -0.000000178 17 6 -0.000000152 0.000001514 0.000000580 18 6 0.000000209 -0.000000945 -0.000001160 19 6 0.000000171 -0.000000346 -0.000000015 20 6 -0.000000352 0.000001805 0.000000370 21 6 0.000000349 -0.000001580 0.000003018 22 6 0.000000445 -0.000002116 -0.000001666 23 6 -0.000000150 0.000000819 0.000000323 24 6 -0.000000023 -0.000000382 -0.000001105 25 6 -0.000000251 0.000000335 0.000004011 26 6 0.000000220 -0.000001008 -0.000001341 27 6 -0.000000150 0.000000846 -0.000000674 28 6 0.000000147 -0.000000489 -0.000001074 29 6 -0.000000359 0.000001415 -0.000000621 30 6 -0.000000219 0.000000699 -0.000000663 31 6 0.000000054 0.000001421 -0.000000741 32 1 0.000000257 -0.000001023 -0.000001527 33 1 0.000000159 -0.000001120 0.000001098 34 1 0.000000339 -0.000001866 0.000000751 35 1 -0.000000205 0.000001558 -0.000001865 36 1 -0.000000137 0.000001192 -0.000002104 37 1 0.000000016 0.000000516 -0.000003081 38 1 -0.000000238 0.000001153 0.000001371 39 1 -0.000000431 0.000002241 0.000000585 40 1 0.000000198 -0.000001087 -0.000000270 41 1 -0.000000529 0.000002718 0.000000624 42 1 0.000000285 -0.000002249 0.000002841 43 1 0.000000546 -0.000002898 -0.000001722 44 1 -0.000000327 0.000000946 0.000004717 45 1 0.000000415 -0.000001964 -0.000001625 46 1 -0.000000219 0.000001377 -0.000000550 47 1 0.000000228 -0.000000979 -0.000001350 48 1 -0.000000402 0.000002381 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004717 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000273 RMS 0.000000047 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-11 DEPred=-1.48D-12 R=-5.52D+01 Trust test=-5.52D+01 RLast= 2.18D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 126 125 124 123 122 121 120 119 118 117 RFO step: Lambda=-2.77346003D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006741 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -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 0.000448 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.764820D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720587 2.572112 2 9 0 -3.568665 -1.110810 1.745506 3 9 0 -7.012476 -1.111377 -1.421992 4 8 0 -0.870881 0.268648 -1.268132 5 7 0 -2.116388 2.042196 0.709480 6 7 0 1.546307 -1.023600 0.239122 7 7 0 -1.807993 2.736022 -0.408215 8 7 0 -3.470246 3.763701 0.716497 9 7 0 8.641692 0.969485 -1.663932 10 6 0 -1.557702 -0.217206 -0.142854 11 6 0 -0.888935 -1.569570 0.262725 12 6 0 -1.426313 0.804075 1.011957 13 6 0 -3.036611 -0.461802 -0.473754 14 6 0 -0.805612 -2.526545 -0.929611 15 6 0 0.475068 -1.390088 0.874449 16 6 0 -3.968621 -0.892786 0.471562 17 6 0 -3.517899 -0.263973 -1.770260 18 6 0 2.648262 -0.974209 1.063725 19 6 0 -5.305123 -1.117982 0.185322 20 6 0 -4.850772 -0.476816 -2.109094 21 6 0 -3.108936 2.666757 1.363172 22 6 0 2.400798 -1.320536 2.369772 23 6 0 -5.723943 -0.900676 -1.119206 24 6 0 3.942814 -0.566295 0.498529 25 6 0 -2.650098 3.756354 -0.359938 26 6 0 5.123688 -0.597611 1.256114 27 6 0 4.007725 -0.131860 -0.833861 28 6 0 6.332094 -0.203580 0.705833 29 6 0 5.211407 0.263879 -1.395431 30 6 0 6.383524 0.231305 -0.627077 31 6 0 7.628245 0.638139 -1.199056 32 1 0 -1.532960 -2.012621 1.028627 33 1 0 -0.366519 1.026405 1.160746 34 1 0 -1.844485 0.412589 1.939200 35 1 0 -0.148425 -2.116404 -1.697691 36 1 0 -1.795872 -2.689917 -1.362457 37 1 0 -0.407188 -3.492147 -0.607361 38 1 0 -1.058952 1.225567 -1.330598 39 1 0 -2.811909 0.059132 -2.526911 40 1 0 -5.991242 -1.450714 0.954937 41 1 0 -5.211344 -0.319917 -3.119400 42 1 0 -3.524143 2.297184 2.290499 43 1 0 3.083838 -1.358038 3.206298 44 1 0 -2.663356 4.517500 -1.128005 45 1 0 5.106080 -0.938817 2.285931 46 1 0 3.096024 -0.108660 -1.420138 47 1 0 7.239263 -0.232698 1.299920 48 1 0 5.250682 0.599720 -2.426286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436896 0.000000 3 F 8.748955 4.678982 0.000000 4 O 4.617825 4.273518 6.296613 0.000000 5 N 5.082410 3.622693 6.201602 2.933889 0.000000 6 N 2.562503 5.332892 8.718932 3.128021 4.799549 7 N 5.939296 4.747272 6.551096 2.775890 1.351201 8 N 7.163220 4.982911 6.394287 4.786527 2.190105 9 N 9.353919 12.846973 15.793717 9.546564 11.068879 10 C 3.866011 2.899725 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678899 2.965561 6.387353 2.407070 1.449358 13 C 5.018246 2.372638 4.138672 2.419707 2.918365 14 C 3.914637 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025498 4.303885 16 C 5.228879 1.352935 3.591432 3.737841 3.478720 17 C 6.258848 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255691 9.976345 4.400752 5.650316 19 C 6.534254 2.334419 2.344900 4.868036 4.519900 20 C 7.402936 4.111410 2.355364 4.135513 4.665473 21 C 5.965224 3.824596 6.104839 4.205184 1.342587 22 C 1.712817 6.005679 10.150416 5.144291 5.871073 23 C 7.495341 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633726 11.135704 5.195179 6.600201 25 C 7.080875 5.382002 6.622168 4.019269 2.089699 26 C 4.705557 8.721232 12.438757 6.561790 7.725678 27 C 4.975191 8.063074 11.079268 4.914244 6.679310 28 C 6.080284 9.996450 13.543606 7.483474 8.741874 29 C 6.293191 9.425759 12.301030 6.083622 7.828770 30 C 6.768109 10.318745 13.486567 7.282769 8.792850 31 C 8.193126 11.708974 14.746566 8.507434 10.028547 32 H 2.769297 2.339075 6.069832 3.304185 4.108988 33 H 3.283198 3.894018 7.443748 2.593843 2.073045 34 H 3.416197 2.308908 6.350450 3.354937 2.059553 35 H 4.380744 4.956296 6.942715 2.528822 5.192428 36 H 4.784365 3.910986 5.450531 3.101228 5.175765 37 H 3.818536 4.604529 7.068346 3.846454 5.940066 38 H 5.212958 4.606488 6.396413 0.977224 2.438641 39 H 6.468246 4.493885 4.498411 2.322932 3.858824 40 H 6.935511 2.570878 2.609188 5.840919 5.222563 41 H 8.358547 5.195308 2.598399 4.755337 5.460646 42 H 5.871147 3.451582 6.129383 4.880431 2.132232 43 H 2.447696 6.815485 11.109341 6.189219 6.696121 44 H 8.014977 6.383927 7.119377 4.613604 3.130920 45 H 4.437185 8.693264 12.674299 7.057860 7.970927 46 H 4.904185 7.446052 10.158111 3.987707 6.027495 47 H 6.780323 10.852693 14.535919 8.521776 9.646345 48 H 7.116511 9.905082 12.422620 6.238947 8.135569 6 7 8 9 10 6 N 0.000000 7 N 5.079874 0.000000 8 N 6.950679 2.254814 0.000000 9 N 7.611734 10.672085 12.655952 0.000000 10 C 3.229713 2.975671 4.499326 10.380248 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574092 2.427959 3.608926 10.418851 1.547212 13 C 4.671932 3.426350 4.411305 11.825729 1.535087 14 C 3.025939 5.382493 7.026887 10.100150 2.552973 15 C 1.298271 4.886959 6.492456 8.871568 2.557872 16 C 5.521374 4.313997 4.689482 12.924720 2.578070 17 C 5.500984 3.711996 4.733750 12.222454 2.548138 18 C 1.377212 5.982526 7.746257 6.865804 4.440610 19 C 6.852291 5.237896 5.242113 14.222901 3.868108 20 C 6.836352 4.740657 5.279375 13.577059 3.844191 21 C 6.045949 2.198877 1.323639 12.252401 3.604398 22 C 2.314734 6.472000 7.940525 7.775843 4.816674 23 C 7.397074 5.391265 5.495941 14.497093 4.333354 24 C 2.453501 6.693225 8.587773 5.395768 5.548776 25 C 6.388791 1.323839 1.353296 11.703485 4.126698 26 C 3.743447 7.869644 9.652354 4.833096 6.836870 27 C 2.829323 6.498346 8.573159 4.834835 5.608810 28 C 4.877910 8.726017 10.574748 3.510856 7.935322 29 C 4.214537 7.507200 9.595837 3.512382 6.900814 30 C 5.071859 8.568690 10.553662 2.592162 7.968607 31 C 6.466815 9.698923 11.688241 1.163175 9.285946 32 H 3.329169 4.968879 6.100524 10.939213 2.143943 33 H 2.951408 2.731716 4.162123 9.440864 2.159829 34 H 4.055906 3.303033 3.920210 11.101919 2.194046 35 H 2.795994 5.288001 7.172060 9.316116 2.830289 36 H 4.063475 5.509223 6.983893 11.064577 2.767391 37 H 3.259816 6.386861 7.986379 10.144197 3.502097 38 H 3.782876 1.921802 4.055497 9.709748 1.934188 39 H 5.274210 3.558435 4.967588 11.522085 2.707975 40 H 7.583499 6.073427 5.796757 15.061162 4.731063 41 H 7.578964 5.317151 5.866981 13.988837 4.713754 42 H 6.398844 3.228127 2.151989 12.861098 4.013758 43 H 3.358568 7.331851 8.682588 7.747660 5.836284 44 H 7.091832 2.103190 2.149761 11.860849 4.960891 45 H 4.107140 8.280535 9.906067 5.634145 7.129215 46 H 2.447832 5.758957 7.916836 5.654756 4.827050 47 H 5.844704 9.673875 11.445749 3.492345 8.914507 48 H 4.843755 7.645997 9.795021 3.495263 7.227414 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675299 4.446024 5.911361 4.279297 2.220710 19 C 4.439892 4.407130 2.451755 4.844865 5.827482 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435247 22 C 3.914589 4.583057 6.195844 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564984 7.047598 5.331953 3.584022 25 C 5.644012 3.477887 4.237356 6.572783 6.146238 26 C 6.171156 6.702750 8.342744 6.607177 4.731105 27 C 5.219846 5.814790 7.061247 5.376979 4.120816 28 C 7.362441 7.829556 9.446202 7.682298 5.978376 29 C 6.582187 7.081430 8.331020 6.648908 5.506439 30 C 7.544770 8.000503 9.446843 7.705903 6.308196 31 C 8.919256 9.322077 10.745933 9.012090 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829854 4.236489 3.124686 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221859 2.408354 2.737248 3.781973 3.749280 39 H 3.759331 3.872777 2.130098 3.641747 4.947091 40 H 5.150419 5.091748 3.427674 5.621360 6.467095 41 H 5.628821 5.714712 3.427687 5.392111 7.030745 42 H 5.099801 2.874880 3.935833 6.405300 5.620930 43 H 4.948969 5.461806 7.197633 5.796462 3.499175 44 H 6.491157 4.460856 5.035952 7.287602 6.982773 45 H 6.358571 6.879886 8.610855 6.914383 4.862324 46 H 4.565762 5.215333 6.215269 4.616228 3.711684 47 H 8.302446 8.732126 10.430340 8.657515 6.875675 48 H 7.044962 7.513024 8.580118 6.977985 6.136829 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823301 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157799 2.425257 0.000000 21 C 3.768869 4.309852 6.818476 4.531536 4.997267 22 C 6.660005 7.299805 1.373659 8.012120 8.564891 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803912 1.470274 9.269671 9.172506 25 C 4.903509 4.348002 7.244146 5.577242 5.081560 26 C 9.130867 9.162275 2.511289 10.496547 10.527539 27 C 8.118204 7.584808 2.481637 9.420208 8.956460 28 C 10.326404 10.156625 3.780552 11.684686 11.534945 29 C 9.439092 8.753279 3.761651 10.724072 10.114612 30 C 10.470792 9.979496 4.273670 11.794280 11.353731 31 C 11.816175 11.197169 5.702637 13.125261 12.561733 32 H 2.738027 3.851171 4.308382 3.967462 4.817869 33 H 4.139252 4.493002 3.619499 5.471715 5.749787 34 H 2.893081 4.125305 4.782723 4.170702 5.120302 35 H 4.560351 3.845793 4.092858 5.579796 4.996956 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539224 4.631410 4.297478 5.500434 5.576097 38 H 4.025093 2.908341 4.931048 5.081358 4.228718 39 H 3.351862 1.084131 6.616187 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927488 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389421 5.367629 43 H 7.578418 8.339427 2.219836 8.919563 9.591036 44 H 5.790814 4.899513 7.948322 6.361008 5.539903 45 H 9.254418 9.554115 2.745161 10.622514 10.893511 46 H 7.355447 6.625005 2.668190 8.612521 7.985097 47 H 11.257822 11.186756 4.656492 12.624884 12.563834 48 H 9.778581 8.835403 4.629256 11.008906 10.163607 21 22 23 24 25 21 C 0.000000 22 C 6.875239 0.000000 23 C 5.072183 8.852156 0.000000 24 C 7.805601 2.539339 9.806889 0.000000 25 C 2.089705 7.664051 5.631424 7.930243 0.000000 26 C 8.856842 3.029354 11.108784 1.403346 9.055407 27 C 7.956511 3.776033 9.766159 1.402929 7.724598 28 C 9.889588 4.412638 12.213301 2.425530 9.874042 29 C 9.089104 4.958492 11.000653 2.426026 8.664461 30 C 9.999965 5.220289 12.170222 2.803608 9.700704 31 C 11.223517 6.625643 13.440805 4.232594 10.773658 32 H 4.948958 4.213324 4.838796 5.688319 6.037978 33 H 3.201965 3.824646 6.133010 4.641721 3.870379 34 H 2.648002 4.605599 5.111625 6.043723 4.137126 35 H 6.404072 4.865819 5.735769 4.895351 6.522058 36 H 6.152003 5.780724 4.323227 6.395745 6.579450 37 H 7.008176 4.632925 5.936800 5.357809 7.591616 38 H 3.679111 5.669678 5.131055 5.619088 3.143057 39 H 4.692620 7.283770 3.373841 7.427701 4.288520 40 H 5.042610 8.511465 2.162420 9.983786 6.325006 41 H 5.782197 9.438059 2.144951 9.846255 5.548928 42 H 1.081164 6.942557 5.166383 8.195493 3.149278 43 H 7.612262 1.080614 9.823247 2.949018 8.470718 44 H 3.135244 8.483087 6.222853 8.493060 1.081409 45 H 9.018765 2.733366 11.352789 2.164894 9.444763 46 H 7.345153 4.039232 8.860568 2.146571 7.005732 47 H 10.746909 5.073334 13.203904 3.408825 10.791994 48 H 9.408285 5.900118 11.153566 3.409495 8.755367 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809183 6.140465 8.076875 7.519641 8.393288 33 H 5.726159 4.945103 6.825776 6.182939 7.027913 34 H 7.074076 6.498820 8.292002 7.805606 8.620834 35 H 6.231121 4.685958 7.171676 5.872385 7.023126 36 H 7.688626 6.364339 8.747773 7.604469 8.716469 37 H 6.514712 5.552863 7.612954 6.804219 7.744562 38 H 6.945510 5.268831 7.798530 6.344009 7.541482 39 H 8.815685 7.029247 9.702187 8.105292 9.391219 40 H 11.151689 10.242974 12.388785 11.574256 12.588359 41 H 11.226537 9.500016 12.161287 10.580483 11.872510 42 H 9.177950 8.508285 10.291277 9.696919 10.532899 43 H 2.922747 4.322032 4.258669 5.322882 5.301763 44 H 9.616987 8.136731 10.323258 8.954144 10.023394 45 H 1.085013 3.404506 2.130820 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344798 3.257870 0.000000 34 H 9.981590 2.609183 1.779648 0.000000 35 H 8.265152 3.059497 4.253878 4.743354 0.000000 36 H 9.995831 2.499027 4.713879 4.530877 1.776339 37 H 9.054145 2.476453 4.852336 4.878295 1.774386 38 H 8.708029 4.034413 2.593439 3.459707 3.483187 39 H 10.540173 4.309260 4.529279 4.583339 3.537614 40 H 13.946089 4.494157 6.149471 4.651480 6.451208 41 H 13.017705 5.796713 6.603376 6.120600 5.557138 42 H 11.802761 4.912386 3.586337 2.548795 6.839656 43 H 6.636527 5.146412 4.666349 5.387859 5.922140 44 H 10.998706 6.969314 4.764618 5.189277 7.117451 45 H 4.581838 6.841836 5.922624 7.089208 6.698192 46 H 4.598653 5.572164 4.465259 5.997123 3.825510 47 H 2.674798 8.955089 7.710553 9.129050 8.192188 48 H 2.675888 8.048512 6.678458 8.332699 6.087572 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153658 4.698823 2.421692 0.000000 40 H 4.950461 6.147347 6.059177 4.950865 0.000000 41 H 4.513225 6.281187 4.778147 2.500402 4.299670 42 H 6.418892 7.185356 4.509752 5.359439 4.681564 43 H 6.816083 5.593360 6.664920 8.344932 9.350631 44 H 7.263220 8.337614 3.667694 4.675046 7.143742 45 H 8.000877 6.729543 7.468029 9.319544 11.188572 46 H 5.531444 4.937721 4.364861 6.013051 9.487913 47 H 9.734467 8.528185 8.826468 10.758990 13.290931 48 H 7.849036 7.215494 6.434571 8.081320 11.917122 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483425 7.606888 0.000000 44 H 5.818806 4.166165 9.291844 0.000000 45 H 11.664042 9.216966 2.261036 10.089127 0.000000 46 H 8.482010 7.961377 4.792181 7.393048 4.297026 47 H 13.211950 11.101011 4.708314 11.248158 2.453832 48 H 10.525214 10.105789 6.344606 8.925610 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304880 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740330 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5794450664 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000003 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 554. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3345 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 554. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000002287 -0.000001690 2 9 0.000000380 -0.000001785 -0.000000155 3 9 -0.000000035 0.000001115 0.000000298 4 8 -0.000000347 0.000001087 0.000000545 5 7 -0.000000012 -0.000000603 0.000002369 6 7 -0.000000317 -0.000000178 -0.000001035 7 7 -0.000000208 0.000000580 0.000002466 8 7 0.000000121 -0.000001031 0.000004323 9 7 -0.000000253 0.000001792 -0.000000501 10 6 0.000000224 0.000000057 0.000000047 11 6 0.000000309 -0.000000321 -0.000001137 12 6 0.000000287 -0.000001181 0.000001052 13 6 0.000000198 0.000000483 0.000000110 14 6 -0.000000043 0.000000886 -0.000002065 15 6 0.000000298 -0.000000870 -0.000001494 16 6 0.000000039 -0.000000632 0.000000069 17 6 -0.000000587 0.000001518 0.000000093 18 6 0.000000315 -0.000000915 -0.000001473 19 6 -0.000000229 -0.000000367 -0.000000219 20 6 -0.000000278 0.000001751 0.000000621 21 6 -0.000000270 -0.000001226 0.000003376 22 6 0.000000420 -0.000002203 -0.000001351 23 6 -0.000000176 0.000000867 -0.000000007 24 6 0.000000327 -0.000000322 -0.000001166 25 6 0.000000098 0.000000131 0.000003870 26 6 0.000000060 -0.000001073 -0.000001359 27 6 -0.000000147 0.000000860 -0.000000517 28 6 0.000000132 -0.000000493 -0.000001225 29 6 -0.000000205 0.000001479 -0.000000544 30 6 -0.000000056 0.000000769 -0.000000860 31 6 -0.000000367 0.000001314 -0.000000508 32 1 0.000000153 -0.000001032 -0.000001538 33 1 0.000000164 -0.000001065 0.000001097 34 1 0.000000283 -0.000001924 0.000000813 35 1 -0.000000246 0.000001531 -0.000001832 36 1 -0.000000183 0.000001173 -0.000002137 37 1 0.000000001 0.000000554 -0.000003092 38 1 -0.000000260 0.000001152 0.000001526 39 1 -0.000000432 0.000002220 0.000000662 40 1 0.000000218 -0.000001084 -0.000000239 41 1 -0.000000465 0.000002697 0.000000763 42 1 0.000000344 -0.000002296 0.000002753 43 1 0.000000628 -0.000002893 -0.000001630 44 1 -0.000000323 0.000000962 0.000004687 45 1 0.000000408 -0.000001990 -0.000001695 46 1 -0.000000259 0.000001411 -0.000000529 47 1 0.000000265 -0.000001014 -0.000001358 48 1 -0.000000409 0.000002398 -0.000000182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004687 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000084 Search for a local minimum. Step number 127 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 127 DE= -5.00D-11 DEPred=-2.76D-11 R= 1.81D+00 Trust test= 1.81D+00 RLast= 2.24D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 127 126 125 124 123 122 121 120 119 118 RFO step: Lambda=-7.48099865D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40087 0.59913 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003961 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 -0.00000 0.00000 2.90089 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -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 0.000261 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-3.920322D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572123 2 9 0 -3.568668 -1.110799 1.745513 3 9 0 -7.012475 -1.111383 -1.421989 4 8 0 -0.870879 0.268634 -1.268134 5 7 0 -2.116383 2.042199 0.709463 6 7 0 1.546305 -1.023601 0.239129 7 7 0 -1.807984 2.736016 -0.408236 8 7 0 -3.470235 3.763709 0.716467 9 7 0 8.641682 0.969510 -1.663928 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888937 -1.569573 0.262736 12 6 0 -1.426311 0.804078 1.011950 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526557 -0.929592 15 6 0 0.475067 -1.390088 0.874458 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517897 -0.263987 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117979 0.185326 20 6 0 -4.850770 -0.476831 -2.109094 21 6 0 -3.108930 2.666767 1.363150 22 6 0 2.400799 -1.320533 2.369778 23 6 0 -5.723942 -0.900682 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650085 3.756352 -0.359967 26 6 0 5.123699 -0.597682 1.256092 27 6 0 4.007707 -0.131787 -0.833835 28 6 0 6.332103 -0.203643 0.705811 29 6 0 5.211387 0.263959 -1.395405 30 6 0 6.383517 0.231317 -0.627074 31 6 0 7.628236 0.638158 -1.199053 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366517 1.026407 1.160740 34 1 0 -1.844486 0.412600 1.939196 35 1 0 -0.148428 -2.116423 -1.697676 36 1 0 -1.795876 -2.689932 -1.362436 37 1 0 -0.407191 -3.492157 -0.607335 38 1 0 -1.058947 1.225553 -1.330605 39 1 0 -2.811906 0.059112 -2.526913 40 1 0 -5.991244 -1.450705 0.954943 41 1 0 -5.211341 -0.319938 -3.119401 42 1 0 -3.524140 2.297202 2.290478 43 1 0 3.083841 -1.358025 3.206304 44 1 0 -2.663339 4.517493 -1.128039 45 1 0 5.106102 -0.938952 2.285888 46 1 0 3.095996 -0.108534 -1.420094 47 1 0 7.239283 -0.232817 1.299880 48 1 0 5.250650 0.599859 -2.426241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082415 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799544 7 N 5.939300 4.747275 6.551099 2.775889 1.351201 8 N 7.163226 4.982915 6.394293 4.786526 2.190105 9 N 9.353918 12.846969 15.793711 9.546555 11.068858 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824600 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195174 6.600195 25 C 7.080879 5.382007 6.622173 4.019268 2.089699 26 C 4.705557 8.721243 12.438760 6.561798 7.725708 27 C 4.975189 8.063062 11.079258 4.914220 6.679257 28 C 6.080284 9.996458 13.543607 7.483479 8.741896 29 C 6.293190 9.425746 12.301020 6.083600 7.828718 30 C 6.768107 10.318742 13.486562 7.282762 8.792834 31 C 8.193124 11.708970 14.746560 8.507425 10.028528 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942712 2.528821 5.192427 36 H 4.784364 3.910984 5.450530 3.101230 5.175766 37 H 3.818532 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451584 6.129384 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696123 44 H 8.014980 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693284 12.674305 7.057878 7.970989 46 H 4.904184 7.446030 10.158096 3.987662 6.027402 47 H 6.780323 10.852707 14.535923 8.521788 9.646387 48 H 7.116509 9.905062 12.422605 6.238914 8.135488 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672058 12.655922 0.000000 10 C 3.229710 2.975671 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418838 1.547212 13 C 4.671929 3.426352 4.411307 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.314000 4.689486 12.924715 2.578070 17 C 5.500981 3.711998 4.733753 12.222446 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237899 5.242119 14.222896 3.868109 20 C 6.836349 4.740659 5.279379 13.577052 3.844191 21 C 6.045945 2.198878 1.323639 12.252378 3.604398 22 C 2.314734 6.472001 7.940528 7.775841 4.816675 23 C 7.397072 5.391268 5.495946 14.497086 4.333354 24 C 2.453501 6.693216 8.587764 5.395768 5.548773 25 C 6.388784 1.323839 1.353296 11.703453 4.126699 26 C 3.743444 7.869673 9.652389 4.833096 6.836879 27 C 2.829327 6.498284 8.573094 4.834835 5.608790 28 C 4.877909 8.726036 10.574773 3.510856 7.935328 29 C 4.214539 7.507139 9.595770 3.512382 6.900795 30 C 5.071859 8.568669 10.553640 2.592162 7.968601 31 C 6.466816 9.698899 11.688214 1.163175 9.285939 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951405 2.731716 4.162122 9.440849 2.159829 34 H 4.055905 3.303033 3.920211 11.101909 2.194045 35 H 2.795995 5.287999 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983895 11.064584 2.767392 37 H 3.259818 6.386861 7.986380 10.144209 3.502097 38 H 3.782869 1.921801 4.055495 9.709731 1.934187 39 H 5.274206 3.558435 4.967589 11.522076 2.707974 40 H 7.583499 6.073430 5.796763 15.061157 4.731064 41 H 7.578960 5.317152 5.866984 13.988829 4.713754 42 H 6.398842 3.228127 2.151990 12.861078 4.013758 43 H 3.358569 7.331849 8.682589 7.747656 5.836285 44 H 7.091824 2.103190 2.149761 11.860812 4.960892 45 H 4.107134 8.280596 9.906142 5.634146 7.129233 46 H 2.447839 5.758849 7.916726 5.654756 4.827014 47 H 5.844702 9.673917 11.445801 3.492345 8.914519 48 H 4.843759 7.645903 9.794917 3.495262 7.227387 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570582 3.640904 1.397033 3.630759 4.920000 18 C 3.675298 4.446024 5.911360 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702774 8.342750 6.607159 4.731103 27 C 5.219849 5.814751 7.061231 5.377004 4.120818 28 C 7.362438 7.829573 9.446206 7.682285 5.978375 29 C 6.582190 7.081393 8.331005 6.648931 5.506440 30 C 7.544770 8.000492 9.446837 7.705908 6.308196 31 C 8.919257 9.322065 10.745927 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358563 6.879934 8.610868 6.914348 4.862319 46 H 4.565769 5.215263 6.215242 4.616276 3.711688 47 H 8.302442 8.732158 10.430350 8.657493 6.875673 48 H 7.044967 7.512968 8.580096 6.978022 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309853 6.818476 4.531539 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903514 4.348005 7.244142 5.577247 5.081564 26 C 9.130875 9.162278 2.511289 10.496553 10.527541 27 C 8.118191 7.584793 2.481637 9.420197 8.956448 28 C 10.326409 10.156627 3.780551 11.684690 11.534945 29 C 9.439079 8.753265 3.761651 10.724061 10.114600 30 C 10.470788 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197162 5.702637 13.125256 12.561726 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471716 5.749788 34 H 2.893081 4.125304 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297476 5.500434 5.576097 38 H 4.025094 2.908343 4.931043 5.081360 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698920 4.800971 7.092643 4.389423 5.367628 43 H 7.578421 8.339427 2.219835 8.919567 9.591037 44 H 5.790820 4.899517 7.948317 6.361015 5.539909 45 H 9.254432 9.554123 2.745159 10.622526 10.893517 46 H 7.355424 6.624980 2.668190 8.612502 7.985077 47 H 11.257833 11.186762 4.656491 12.624892 12.563838 48 H 9.778561 8.835381 4.629256 11.008889 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805595 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631430 7.930233 0.000000 26 C 8.856877 3.029355 11.108788 1.403345 9.055439 27 C 7.956455 3.776030 9.766148 1.402929 7.724531 28 C 9.889613 4.412638 12.213303 2.425530 9.874064 29 C 9.089047 4.958490 11.000641 2.426026 8.664392 30 C 9.999948 5.220287 12.170217 2.803608 9.700680 31 C 11.223496 6.625641 13.440799 4.232594 10.773629 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641717 3.870379 34 H 2.648002 4.605605 5.111624 6.043721 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522057 36 H 6.152004 5.780723 4.323226 6.395746 6.579452 37 H 7.008177 4.632922 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042613 8.511469 2.162420 9.983785 6.325012 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166384 8.195490 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483087 6.222860 8.493048 1.081409 45 H 9.018836 2.733369 11.352796 2.164893 9.444833 46 H 7.345056 4.039229 8.860550 2.146571 7.005617 47 H 10.746957 5.073336 13.203909 3.408825 10.792041 48 H 9.408197 5.900115 11.153549 3.409494 8.755259 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393289 33 H 5.726188 4.945056 6.825796 6.182897 7.027902 34 H 7.074101 6.498787 8.292020 7.805575 8.620826 35 H 6.231103 4.685986 7.171664 5.872411 7.023132 36 H 7.688610 6.364362 8.747761 7.604492 8.716474 37 H 6.514683 5.552902 7.612934 6.804255 7.744571 38 H 6.945524 5.268789 7.798539 6.343970 7.541468 39 H 8.815687 7.029230 9.702188 8.105276 9.391211 40 H 11.151695 10.242964 12.388790 11.574246 12.588356 41 H 11.226537 9.500004 12.161286 10.580471 11.872503 42 H 9.177986 8.508234 10.291303 9.696868 10.532884 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617019 8.136659 10.323280 8.954069 10.023366 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344785 3.257869 0.000000 34 H 9.981580 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530876 1.776339 37 H 9.054155 2.476453 4.852336 4.878295 1.774386 38 H 8.708013 4.034412 2.593437 3.459705 3.483186 39 H 10.540165 4.309261 4.529279 4.583337 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451206 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802743 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666350 5.387864 5.922140 44 H 10.998673 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841828 5.922681 7.089257 6.698157 46 H 4.598653 5.572172 4.465176 5.997064 3.825567 47 H 2.674798 8.955086 7.710590 9.129083 8.192166 48 H 2.675887 8.048519 6.678394 8.332651 6.087614 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143749 45 H 8.000844 6.729488 7.468061 9.319551 11.188584 46 H 5.531487 4.937793 4.364786 6.013024 9.487896 47 H 9.734446 8.528150 8.826489 10.758995 13.290940 48 H 7.849072 7.215552 6.434511 8.081297 11.917106 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606893 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664046 9.217038 2.261046 10.089197 0.000000 46 H 8.481992 7.961289 4.792174 7.392927 4.297025 47 H 13.211952 11.101061 4.708317 11.248207 2.453833 48 H 10.525197 10.105709 6.344599 8.925492 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797126640 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 234. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 234. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3137 1947. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000488 -0.000002396 -0.000001648 2 9 0.000000320 -0.000001736 -0.000000387 3 9 -0.000000222 0.000001082 0.000000223 4 8 -0.000000211 0.000001118 0.000000474 5 7 -0.000000031 -0.000000766 0.000002454 6 7 0.000000094 -0.000000191 -0.000001160 7 7 -0.000000066 0.000000289 0.000002845 8 7 0.000000050 -0.000000886 0.000004207 9 7 -0.000000321 0.000001777 -0.000000462 10 6 -0.000000051 0.000000058 0.000000127 11 6 0.000000085 -0.000000299 -0.000001256 12 6 0.000000146 -0.000001012 0.000001058 13 6 -0.000000099 0.000000320 0.000000184 14 6 -0.000000071 0.000000815 -0.000002137 15 6 0.000000200 -0.000000807 -0.000001234 16 6 0.000000089 -0.000000582 -0.000000087 17 6 -0.000000239 0.000001516 0.000000472 18 6 0.000000151 -0.000000939 -0.000001286 19 6 0.000000125 -0.000000345 -0.000000041 20 6 -0.000000355 0.000001788 0.000000432 21 6 0.000000132 -0.000001301 0.000003024 22 6 0.000000442 -0.000002133 -0.000001499 23 6 -0.000000167 0.000000831 0.000000243 24 6 0.000000116 -0.000000362 -0.000001079 25 6 -0.000000254 0.000000296 0.000004027 26 6 0.000000271 -0.000001016 -0.000001305 27 6 -0.000000132 0.000000878 -0.000000757 28 6 0.000000138 -0.000000443 -0.000001227 29 6 -0.000000144 0.000001431 -0.000000532 30 6 -0.000000089 0.000000769 -0.000000796 31 6 -0.000000306 0.000001300 -0.000000564 32 1 0.000000232 -0.000001019 -0.000001518 33 1 0.000000187 -0.000001098 0.000001098 34 1 0.000000316 -0.000001872 0.000000767 35 1 -0.000000227 0.000001546 -0.000001841 36 1 -0.000000139 0.000001192 -0.000002103 37 1 0.000000004 0.000000535 -0.000003081 38 1 -0.000000257 0.000001200 0.000001393 39 1 -0.000000421 0.000002239 0.000000599 40 1 0.000000203 -0.000001085 -0.000000272 41 1 -0.000000519 0.000002715 0.000000642 42 1 0.000000339 -0.000002241 0.000002755 43 1 0.000000577 -0.000002895 -0.000001693 44 1 -0.000000316 0.000000943 0.000004700 45 1 0.000000405 -0.000001973 -0.000001643 46 1 -0.000000251 0.000001381 -0.000000542 47 1 0.000000208 -0.000000995 -0.000001349 48 1 -0.000000432 0.000002373 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004700 RMS 0.000001281 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 0.000000022 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= -7.28D-12 DEPred=-3.92D-11 R= 1.86D-01 Trust test= 1.86D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 128 127 126 125 124 123 122 121 120 119 RFO step: Lambda=-7.37553298D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73985 0.26015 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001035 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90089 -0.00000 -0.00000 0.00000 0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 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3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 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=-3.762019D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572120 2 9 0 -3.568668 -1.110801 1.745511 3 9 0 -7.012476 -1.111379 -1.421990 4 8 0 -0.870880 0.268637 -1.268133 5 7 0 -2.116384 2.042197 0.709467 6 7 0 1.546305 -1.023602 0.239127 7 7 0 -1.807985 2.736017 -0.408231 8 7 0 -3.470236 3.763707 0.716475 9 7 0 8.641684 0.969506 -1.663929 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888936 -1.569573 0.262733 12 6 0 -1.426311 0.804076 1.011951 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805615 -2.526555 -0.929597 15 6 0 0.475067 -1.390089 0.874456 16 6 0 -3.968622 -0.892784 0.471566 17 6 0 -3.517897 -0.263984 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305124 -1.117979 0.185325 20 6 0 -4.850770 -0.476826 -2.109094 21 6 0 -3.108930 2.666764 1.363156 22 6 0 2.400799 -1.320534 2.369776 23 6 0 -5.723943 -0.900679 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650087 3.756353 -0.359960 26 6 0 5.123696 -0.597663 1.256098 27 6 0 4.007712 -0.131806 -0.833842 28 6 0 6.332100 -0.203625 0.705817 29 6 0 5.211392 0.263939 -1.395412 30 6 0 6.383518 0.231315 -0.627074 31 6 0 7.628238 0.638155 -1.199053 32 1 0 -1.532962 -2.012619 1.028638 33 1 0 -0.366517 1.026406 1.160741 34 1 0 -1.844485 0.412597 1.939197 35 1 0 -0.148428 -2.116419 -1.697680 36 1 0 -1.795875 -2.689929 -1.362441 37 1 0 -0.407191 -3.492155 -0.607342 38 1 0 -1.058948 1.225556 -1.330603 39 1 0 -2.811906 0.059117 -2.526912 40 1 0 -5.991244 -1.450706 0.954942 41 1 0 -5.211342 -0.319932 -3.119401 42 1 0 -3.524140 2.297197 2.290483 43 1 0 3.083840 -1.358028 3.206302 44 1 0 -2.663341 4.517495 -1.128030 45 1 0 5.106096 -0.938916 2.285899 46 1 0 3.096003 -0.108567 -1.420106 47 1 0 7.239277 -0.232784 1.299891 48 1 0 5.250658 0.599823 -2.426253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082414 3.622694 6.201602 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128018 4.799545 7 N 5.939299 4.747275 6.551098 2.775890 1.351201 8 N 7.163224 4.982914 6.394291 4.786526 2.190105 9 N 9.353918 12.846970 15.793712 9.546556 11.068861 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678903 2.965562 6.387353 2.407070 1.449358 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400750 5.650315 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665473 21 C 5.965229 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005682 10.150417 5.144291 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135702 5.195175 6.600196 25 C 7.080878 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721240 12.438759 6.561795 7.725699 27 C 4.975190 8.063065 11.079260 4.914226 6.679269 28 C 6.080284 9.996456 13.543607 7.483477 8.741888 29 C 6.293190 9.425749 12.301022 6.083605 7.828730 30 C 6.768108 10.318742 13.486563 7.282763 8.792836 31 C 8.193124 11.708971 14.746561 8.507427 10.028531 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283200 3.894019 7.443749 2.593844 2.073045 34 H 3.416202 2.308909 6.350449 3.354936 2.059554 35 H 4.380742 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450531 3.101229 5.175766 37 H 3.818534 4.604530 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871152 3.451583 6.129383 4.880430 2.132232 43 H 2.447696 6.815489 11.109344 6.189218 6.696122 44 H 8.014979 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693278 12.674303 7.057873 7.970972 46 H 4.904184 7.446035 10.158100 3.987673 6.027425 47 H 6.780323 10.852703 14.535922 8.521785 9.646374 48 H 7.116510 9.905067 12.422609 6.238922 8.135508 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672063 12.655927 0.000000 10 C 3.229711 2.975672 4.499326 10.380242 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418840 1.547212 13 C 4.671930 3.426351 4.411306 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100156 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689485 12.924715 2.578071 17 C 5.500982 3.711998 4.733752 12.222447 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242117 14.222897 3.868109 20 C 6.836350 4.740658 5.279378 13.577053 3.844191 21 C 6.045945 2.198878 1.323639 12.252381 3.604398 22 C 2.314734 6.472000 7.940526 7.775841 4.816674 23 C 7.397072 5.391268 5.495945 14.497087 4.333354 24 C 2.453501 6.693217 8.587765 5.395768 5.548773 25 C 6.388785 1.323839 1.353296 11.703458 4.126699 26 C 3.743445 7.869664 9.652378 4.833095 6.836876 27 C 2.829326 6.498298 8.573109 4.834835 5.608795 28 C 4.877909 8.726029 10.574764 3.510856 7.935326 29 C 4.214539 7.507153 9.595785 3.512382 6.900799 30 C 5.071859 8.568673 10.553643 2.592162 7.968602 31 C 6.466815 9.698903 11.688218 1.163175 9.285940 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440851 2.159829 34 H 4.055904 3.303034 3.920211 11.101910 2.194045 35 H 2.795995 5.288000 7.172059 9.316122 2.830288 36 H 4.063476 5.509224 6.983895 11.064583 2.767392 37 H 3.259818 6.386861 7.986380 10.144207 3.502097 38 H 3.782870 1.921801 4.055496 9.709733 1.934187 39 H 5.274207 3.558435 4.967589 11.522078 2.707974 40 H 7.583499 6.073429 5.796762 15.061158 4.731064 41 H 7.578961 5.317152 5.866983 13.988830 4.713754 42 H 6.398841 3.228127 2.151990 12.861081 4.013758 43 H 3.358569 7.331849 8.682587 7.747657 5.836284 44 H 7.091826 2.103190 2.149762 11.860818 4.960892 45 H 4.107135 8.280579 9.906121 5.634145 7.129228 46 H 2.447837 5.758876 7.916753 5.654756 4.827022 47 H 5.844702 9.673904 11.445785 3.492344 8.914515 48 H 4.843758 7.645925 9.794942 3.495262 7.227393 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702766 8.342748 6.607164 4.731104 27 C 5.219848 5.814760 7.061235 5.376998 4.120817 28 C 7.362439 7.829568 9.446205 7.682289 5.978375 29 C 6.582189 7.081402 8.331009 6.648926 5.506440 30 C 7.544770 8.000494 9.446838 7.705908 6.308196 31 C 8.919256 9.322067 10.745928 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358565 6.879921 8.610864 6.914358 4.862321 46 H 4.565767 5.215280 6.215249 4.616264 3.711687 47 H 8.302443 8.732148 10.430347 8.657499 6.875674 48 H 7.044966 7.512981 8.580101 6.978013 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531538 4.997268 22 C 6.660007 7.299805 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269670 9.172503 25 C 4.903513 4.348005 7.244142 5.577246 5.081563 26 C 9.130873 9.162277 2.511289 10.496551 10.527540 27 C 8.118194 7.584797 2.481637 9.420199 8.956451 28 C 10.326407 10.156626 3.780552 11.684689 11.534945 29 C 9.439082 8.753268 3.761651 10.724064 10.114603 30 C 10.470789 9.979490 4.273669 11.794277 11.353726 31 C 11.816171 11.197163 5.702637 13.125257 12.561728 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749787 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800970 7.092641 4.389422 5.367628 43 H 7.578420 8.339427 2.219836 8.919566 9.591037 44 H 5.790819 4.899517 7.948317 6.361013 5.539908 45 H 9.254428 9.554121 2.745160 10.622523 10.893516 46 H 7.355430 6.624986 2.668190 8.612507 7.985082 47 H 11.257830 11.186760 4.656492 12.624890 12.563836 48 H 9.778566 8.835386 4.629256 11.008893 10.163593 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805595 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631429 7.930234 0.000000 26 C 8.856866 3.029355 11.108787 1.403345 9.055429 27 C 7.956468 3.776031 9.766150 1.402929 7.724547 28 C 9.889605 4.412638 12.213302 2.425530 9.874056 29 C 9.089060 4.958490 11.000644 2.426026 8.664408 30 C 9.999950 5.220288 12.170218 2.803608 9.700683 31 C 11.223499 6.625641 13.440800 4.232594 10.773634 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824647 6.133011 4.641717 3.870379 34 H 2.648002 4.605603 5.111624 6.043721 4.137127 35 H 6.404071 4.865818 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619080 3.143056 39 H 4.692619 7.283769 3.373841 7.427696 4.288522 40 H 5.042612 8.511468 2.162420 9.983785 6.325010 41 H 5.782197 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942561 5.166383 8.195490 3.149278 43 H 7.612263 1.080614 9.823248 2.949017 8.470716 44 H 3.135245 8.483086 6.222859 8.493050 1.081409 45 H 9.018816 2.733368 11.352794 2.164893 9.444813 46 H 7.345081 4.039230 8.860555 2.146571 7.005645 47 H 10.746943 5.073335 13.203908 3.408825 10.792026 48 H 9.408218 5.900116 11.153553 3.409494 8.755285 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076873 7.519644 8.393288 33 H 5.726179 4.945067 6.825789 6.182907 7.027903 34 H 7.074093 6.498794 8.292014 7.805582 8.620827 35 H 6.231108 4.685979 7.171668 5.872405 7.023131 36 H 7.688614 6.364356 8.747764 7.604486 8.716474 37 H 6.514692 5.552892 7.612940 6.804246 7.744569 38 H 6.945519 5.268799 7.798535 6.343979 7.541470 39 H 8.815686 7.029234 9.702187 8.105280 9.391213 40 H 11.151694 10.242966 12.388789 11.574248 12.588356 41 H 11.226537 9.500006 12.161286 10.580474 11.872504 42 H 9.177975 8.508246 10.291294 9.696879 10.532886 43 H 2.922749 4.322028 4.258670 5.322877 5.301761 44 H 9.617009 8.136676 10.323272 8.954086 10.023371 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344786 3.257870 0.000000 34 H 9.981581 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253878 4.743353 0.000000 36 H 9.995836 2.499026 4.713879 4.530876 1.776339 37 H 9.054154 2.476453 4.852336 4.878295 1.774386 38 H 8.708015 4.034412 2.593437 3.459705 3.483187 39 H 10.540166 4.309261 4.529279 4.583338 3.537613 40 H 13.946086 4.494158 6.149471 4.651480 6.451207 41 H 13.017698 5.796714 6.603375 6.120599 5.557136 42 H 11.802745 4.912387 3.586336 2.548795 6.839655 43 H 6.636524 5.146414 4.666349 5.387862 5.922141 44 H 10.998678 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841830 5.922665 7.089243 6.698167 46 H 4.598653 5.572170 4.465196 5.997079 3.825552 47 H 2.674798 8.955087 7.710579 9.129073 8.192173 48 H 2.675887 8.048517 6.678409 8.332662 6.087604 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816084 5.593360 6.664916 8.344931 9.350635 44 H 7.263223 8.337615 3.667694 4.675048 7.143748 45 H 8.000853 6.729503 7.468051 9.319549 11.188581 46 H 5.531476 4.937775 4.364804 6.013031 9.487900 47 H 9.734452 8.528160 8.826482 10.758993 13.290938 48 H 7.849063 7.215538 6.434525 8.081302 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664045 9.217018 2.261043 10.089177 0.000000 46 H 8.481997 7.961310 4.792176 7.392957 4.297025 47 H 13.211951 11.101046 4.708316 11.248191 2.453833 48 H 10.525201 10.105728 6.344601 8.925521 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796908558 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2115. Iteration 1 A*A^-1 deviation from orthogonality is 2.57D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 604. Iteration 1 A^-1*A deviation from orthogonality is 3.51D-15 for 3501 3069. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000476 -0.000002379 -0.000001682 2 9 0.000000339 -0.000001749 -0.000000316 3 9 -0.000000169 0.000001088 0.000000246 4 8 -0.000000230 0.000001137 0.000000479 5 7 0.000000093 -0.000000760 0.000002292 6 7 0.000000038 -0.000000201 -0.000001120 7 7 -0.000000187 0.000000372 0.000002892 8 7 -0.000000024 -0.000000754 0.000004162 9 7 -0.000000254 0.000001806 -0.000000493 10 6 0.000000029 0.000000068 0.000000153 11 6 0.000000131 -0.000000289 -0.000001201 12 6 0.000000173 -0.000001034 0.000001076 13 6 -0.000000018 0.000000353 0.000000123 14 6 -0.000000076 0.000000824 -0.000002116 15 6 0.000000169 -0.000000810 -0.000001266 16 6 0.000000091 -0.000000597 -0.000000041 17 6 -0.000000356 0.000001513 0.000000365 18 6 0.000000235 -0.000000927 -0.000001282 19 6 0.000000016 -0.000000357 -0.000000080 20 6 -0.000000331 0.000001776 0.000000502 21 6 0.000000109 -0.000001348 0.000003098 22 6 0.000000445 -0.000002128 -0.000001522 23 6 -0.000000162 0.000000859 0.000000128 24 6 0.000000133 -0.000000348 -0.000001125 25 6 -0.000000099 0.000000148 0.000003988 26 6 0.000000217 -0.000001034 -0.000001331 27 6 -0.000000136 0.000000876 -0.000000693 28 6 0.000000128 -0.000000477 -0.000001194 29 6 -0.000000224 0.000001438 -0.000000522 30 6 -0.000000056 0.000000779 -0.000000812 31 6 -0.000000359 0.000001277 -0.000000535 32 1 0.000000226 -0.000001018 -0.000001532 33 1 0.000000147 -0.000001099 0.000001094 34 1 0.000000305 -0.000001872 0.000000779 35 1 -0.000000221 0.000001547 -0.000001856 36 1 -0.000000151 0.000001186 -0.000002114 37 1 0.000000004 0.000000529 -0.000003087 38 1 -0.000000254 0.000001180 0.000001394 39 1 -0.000000425 0.000002230 0.000000627 40 1 0.000000203 -0.000001089 -0.000000248 41 1 -0.000000503 0.000002708 0.000000678 42 1 0.000000305 -0.000002264 0.000002823 43 1 0.000000582 -0.000002895 -0.000001693 44 1 -0.000000333 0.000000945 0.000004720 45 1 0.000000414 -0.000001988 -0.000001650 46 1 -0.000000232 0.000001398 -0.000000532 47 1 0.000000222 -0.000001011 -0.000001349 48 1 -0.000000431 0.000002393 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004720 RMS 0.000001282 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 0.000000018 Search for a local minimum. Step number 129 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 129 DE= -2.41D-11 DEPred=-3.76D-12 R= 6.41D+00 Trust test= 6.41D+00 RLast= 3.50D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 129 128 127 126 125 124 123 122 121 120 RFO step: Lambda=-4.53231932D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 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D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000182 0.000006 NO RMS Displacement 0.000028 0.000004 NO Predicted change in Energy=-4.695406D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720579 2.572127 2 9 0 -3.568669 -1.110794 1.745515 3 9 0 -7.012475 -1.111384 -1.421988 4 8 0 -0.870878 0.268628 -1.268134 5 7 0 -2.116381 2.042200 0.709456 6 7 0 1.546304 -1.023603 0.239132 7 7 0 -1.807979 2.736013 -0.408245 8 7 0 -3.470229 3.763712 0.716453 9 7 0 8.641677 0.969521 -1.663927 10 6 0 -1.557701 -0.217214 -0.142852 11 6 0 -0.888937 -1.569575 0.262741 12 6 0 -1.426311 0.804079 1.011947 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805617 -2.526563 -0.929584 15 6 0 0.475066 -1.390088 0.874463 16 6 0 -3.968623 -0.892782 0.471568 17 6 0 -3.517896 -0.263993 -1.770260 18 6 0 2.648261 -0.974210 1.063731 19 6 0 -5.305125 -1.117978 0.185328 20 6 0 -4.850769 -0.476836 -2.109093 21 6 0 -3.108927 2.666772 1.363140 22 6 0 2.400800 -1.320531 2.369780 23 6 0 -5.723942 -0.900684 -1.119203 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650079 3.756351 -0.359980 26 6 0 5.123704 -0.597712 1.256083 27 6 0 4.007700 -0.131755 -0.833824 28 6 0 6.332107 -0.203670 0.705802 29 6 0 5.211378 0.263994 -1.395394 30 6 0 6.383514 0.231323 -0.627073 31 6 0 7.628232 0.638167 -1.199051 32 1 0 -1.532964 -2.012615 1.028649 33 1 0 -0.366516 1.026408 1.160737 34 1 0 -1.844486 0.412605 1.939194 35 1 0 -0.148430 -2.116431 -1.697669 36 1 0 -1.795878 -2.689939 -1.362427 37 1 0 -0.407193 -3.492162 -0.607324 38 1 0 -1.058944 1.225547 -1.330608 39 1 0 -2.811904 0.059104 -2.526913 40 1 0 -5.991246 -1.450700 0.954946 41 1 0 -5.211340 -0.319946 -3.119401 42 1 0 -3.524138 2.297210 2.290469 43 1 0 3.083842 -1.358019 3.206306 44 1 0 -2.663331 4.517489 -1.128055 45 1 0 5.106112 -0.939010 2.285869 46 1 0 3.095984 -0.108480 -1.420075 47 1 0 7.239292 -0.232868 1.299862 48 1 0 5.250636 0.599920 -2.426222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082418 3.622696 6.201604 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799542 7 N 5.939302 4.747277 6.551100 2.775889 1.351201 8 N 7.163229 4.982917 6.394295 4.786526 2.190105 9 N 9.353917 12.846967 15.793707 9.546550 11.068848 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678907 2.965563 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478722 17 C 6.258852 3.616673 3.612679 2.746364 3.664936 18 C 2.538598 6.255694 9.976344 4.400748 5.650314 19 C 6.534261 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965235 3.824602 6.104842 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144291 5.871078 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633727 11.135700 5.195172 6.600192 25 C 7.080881 5.382009 6.622176 4.019267 2.089699 26 C 4.705557 8.721247 12.438761 6.561801 7.725721 27 C 4.975188 8.063056 11.079254 4.914209 6.679233 28 C 6.080284 9.996462 13.543608 7.483481 8.741904 29 C 6.293189 9.425741 12.301015 6.083590 7.828695 30 C 6.768107 10.318741 13.486560 7.282758 8.792826 31 C 8.193123 11.708968 14.746557 8.507421 10.028519 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283204 3.894019 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354936 2.059554 35 H 4.380741 4.956295 6.942711 2.528821 5.192426 36 H 4.784363 3.910984 5.450530 3.101230 5.175766 37 H 3.818530 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396416 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858822 40 H 6.935519 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871159 3.451586 6.129384 4.880429 2.132232 43 H 2.447697 6.815492 11.109346 6.189218 6.696123 44 H 8.014982 6.383934 7.119387 4.613603 3.130920 45 H 4.437184 8.693292 12.674308 7.057885 7.971016 46 H 4.904183 7.446019 10.158089 3.987643 6.027360 47 H 6.780323 10.852713 14.535925 8.521793 9.646404 48 H 7.116508 9.905054 12.422599 6.238899 8.135453 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672045 12.655907 0.000000 10 C 3.229709 2.975672 4.499327 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418832 1.547212 13 C 4.671928 3.426352 4.411308 11.825719 1.535088 14 C 3.025941 5.382493 7.026888 10.100160 2.552972 15 C 1.298271 4.886957 6.492456 8.871568 2.557872 16 C 5.521372 4.314001 4.689488 12.924712 2.578071 17 C 5.500980 3.711999 4.733753 12.222442 2.548138 18 C 1.377212 5.982520 7.746253 6.865803 4.440608 19 C 6.852290 5.237901 5.242121 14.222893 3.868109 20 C 6.836348 4.740660 5.279380 13.577048 3.844191 21 C 6.045943 2.198878 1.323639 12.252366 3.604398 22 C 2.314734 6.472001 7.940529 7.775840 4.816675 23 C 7.397071 5.391270 5.495948 14.497083 4.333354 24 C 2.453501 6.693211 8.587760 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703437 4.126700 26 C 3.743443 7.869685 9.652404 4.833095 6.836883 27 C 2.829328 6.498256 8.573065 4.834835 5.608781 28 C 4.877908 8.726044 10.574783 3.510855 7.935330 29 C 4.214541 7.507111 9.595740 3.512382 6.900787 30 C 5.071859 8.568659 10.553629 2.592162 7.968598 31 C 6.466816 9.698887 11.688200 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143944 33 H 2.951403 2.731716 4.162122 9.440842 2.159829 34 H 4.055904 3.303034 3.920211 11.101903 2.194045 35 H 2.795996 5.287999 7.172058 9.316127 2.830287 36 H 4.063476 5.509225 6.983896 11.064588 2.767392 37 H 3.259819 6.386861 7.986381 10.144214 3.502097 38 H 3.782865 1.921800 4.055495 9.709722 1.934187 39 H 5.274205 3.558435 4.967589 11.522072 2.707974 40 H 7.583498 6.073432 5.796766 15.061155 4.731064 41 H 7.578959 5.317153 5.866985 13.988824 4.713754 42 H 6.398840 3.228127 2.151990 12.861068 4.013758 43 H 3.358569 7.331848 8.682589 7.747654 5.836285 44 H 7.091821 2.103190 2.149762 11.860794 4.960893 45 H 4.107131 8.280623 9.906174 5.634146 7.129241 46 H 2.447841 5.758802 7.916677 5.654756 4.826998 47 H 5.844701 9.673934 11.445822 3.492344 8.914525 48 H 4.843760 7.645860 9.794870 3.495262 7.227374 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630759 4.919999 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827484 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702784 8.342753 6.607152 4.731102 27 C 5.219850 5.814733 7.061224 5.377015 4.120818 28 C 7.362437 7.829580 9.446208 7.682280 5.978374 29 C 6.582191 7.081377 8.330998 6.648942 5.506441 30 C 7.544770 8.000487 9.446835 7.705911 6.308196 31 C 8.919257 9.322059 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124689 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781973 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628821 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620932 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035957 7.287603 6.982771 45 H 6.358559 6.879955 8.610874 6.914333 4.862317 46 H 4.565772 5.215232 6.215230 4.616297 3.711689 47 H 8.302440 8.732171 10.430354 8.657484 6.875672 48 H 7.044969 7.512943 8.580086 6.978039 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385239 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309853 6.818475 4.531541 4.997269 22 C 6.660009 7.299806 1.373659 8.012125 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269670 9.172500 25 C 4.903516 4.348006 7.244140 5.577250 5.081566 26 C 9.130878 9.162280 2.511288 10.496555 10.527542 27 C 8.118185 7.584787 2.481637 9.420192 8.956442 28 C 10.326411 10.156627 3.780551 11.684692 11.534946 29 C 9.439073 8.753258 3.761651 10.724056 10.114594 30 C 10.470786 9.979486 4.273669 11.794274 11.353722 31 C 11.816168 11.197158 5.702636 13.125254 12.561723 32 H 2.738028 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125304 4.782726 4.170701 5.120300 35 H 4.560349 3.845790 4.092857 5.579793 4.996952 36 H 3.363648 3.002813 5.346058 4.145048 3.845477 37 H 4.539225 4.631411 4.297476 5.500435 5.576097 38 H 4.025095 2.908345 4.931040 5.081360 4.228722 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698920 4.800970 7.092643 4.389423 5.367628 43 H 7.578423 8.339427 2.219835 8.919568 9.591038 44 H 5.790822 4.899519 7.948314 6.361017 5.539911 45 H 9.254439 9.554127 2.745158 10.622531 10.893520 46 H 7.355414 6.624970 2.668190 8.612493 7.985068 47 H 11.257837 11.186765 4.656491 12.624896 12.563840 48 H 9.778552 8.835372 4.629256 11.008881 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805592 2.539338 9.806885 0.000000 25 C 2.089705 7.664053 5.631432 7.930227 0.000000 26 C 8.856891 3.029356 11.108789 1.403345 9.055452 27 C 7.956430 3.776029 9.766143 1.402929 7.724500 28 C 9.889623 4.412638 12.213304 2.425529 9.874073 29 C 9.089022 4.958488 11.000636 2.426025 8.664360 30 C 9.999939 5.220287 12.170215 2.803607 9.700668 31 C 11.223486 6.625640 13.440796 4.232594 10.773615 32 H 4.948960 4.213326 4.838797 5.688319 6.037981 33 H 3.201965 3.824650 6.133011 4.641715 3.870378 34 H 2.648003 4.605607 5.111624 6.043721 4.137127 35 H 6.404071 4.865817 5.735765 4.895352 6.522057 36 H 6.152005 5.780722 4.323226 6.395747 6.579453 37 H 7.008177 4.632921 5.936800 5.357812 7.591617 38 H 3.679108 5.669675 5.131058 5.619075 3.143055 39 H 4.692619 7.283769 3.373841 7.427693 4.288522 40 H 5.042615 8.511471 2.162420 9.983785 6.325015 41 H 5.782197 9.438059 2.144950 9.846248 5.548933 42 H 1.081164 6.942567 5.166384 8.195488 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470716 44 H 3.135245 8.483086 6.222863 8.493042 1.081409 45 H 9.018867 2.733370 11.352800 2.164892 9.444863 46 H 7.345014 4.039227 8.860542 2.146571 7.005566 47 H 10.746978 5.073336 13.203912 3.408825 10.792061 48 H 9.408158 5.900113 11.153541 3.409494 8.755210 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726200 4.945036 6.825805 6.182878 7.027897 34 H 7.074112 6.498772 8.292028 7.805561 8.620822 35 H 6.231096 4.685998 7.171658 5.872422 7.023135 36 H 7.688603 6.364372 8.747756 7.604501 8.716477 37 H 6.514672 5.552919 7.612926 6.804271 7.744575 38 H 6.945529 5.268770 7.798542 6.343952 7.541460 39 H 8.815688 7.029223 9.702187 8.105269 9.391207 40 H 11.151698 10.242959 12.388792 11.574241 12.588354 41 H 11.226537 9.499998 12.161285 10.580465 11.872499 42 H 9.178001 8.508211 10.291314 9.696845 10.532877 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617032 8.136627 10.323288 8.954035 10.023353 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344778 3.257869 0.000000 34 H 9.981576 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253879 4.743353 0.000000 36 H 9.995840 2.499026 4.713880 4.530876 1.776339 37 H 9.054160 2.476454 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593436 3.459705 3.483186 39 H 10.540160 4.309261 4.529279 4.583337 3.537611 40 H 13.946083 4.494158 6.149471 4.651480 6.451206 41 H 13.017693 5.796714 6.603376 6.120598 5.557134 42 H 11.802734 4.912388 3.586336 2.548796 6.839654 43 H 6.636521 5.146415 4.666349 5.387866 5.922140 44 H 10.998657 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922706 7.089278 6.698142 46 H 4.598653 5.572176 4.465139 5.997038 3.825591 47 H 2.674798 8.955084 7.710606 9.129096 8.192157 48 H 2.675887 8.048522 6.678366 8.332629 6.087632 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698824 2.421695 0.000000 40 H 4.950459 6.147348 6.059179 4.950865 0.000000 41 H 4.513225 6.281187 4.778150 2.500402 4.299670 42 H 6.418892 7.185358 4.509749 5.359437 4.681567 43 H 6.816083 5.593359 6.664914 8.344931 9.350638 44 H 7.263224 8.337615 3.667693 4.675049 7.143752 45 H 8.000829 6.729464 7.468074 9.319554 11.188589 46 H 5.531506 4.937825 4.364752 6.013013 9.487888 47 H 9.734437 8.528135 8.826498 10.758996 13.290944 48 H 7.849088 7.215577 6.434484 8.081286 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818814 4.166165 9.291840 0.000000 45 H 11.664047 9.217069 2.261051 10.089227 0.000000 46 H 8.481984 7.961250 4.792171 7.392873 4.297024 47 H 13.211953 11.101082 4.708318 11.248227 2.453834 48 H 10.525189 10.105673 6.344596 8.925440 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798510963 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1650. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 3398 442. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1650. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000506 -0.000002409 -0.000001615 2 9 0.000000302 -0.000001723 -0.000000459 3 9 -0.000000271 0.000001072 0.000000200 4 8 -0.000000152 0.000001095 0.000000444 5 7 -0.000000104 -0.000000809 0.000002568 6 7 0.000000166 -0.000000214 -0.000001200 7 7 0.000000068 0.000000213 0.000002840 8 7 0.000000084 -0.000000976 0.000004201 9 7 -0.000000321 0.000001789 -0.000000459 10 6 -0.000000117 0.000000032 0.000000147 11 6 -0.000000003 -0.000000293 -0.000001267 12 6 0.000000131 -0.000001020 0.000001047 13 6 -0.000000182 0.000000283 0.000000202 14 6 -0.000000088 0.000000786 -0.000002151 15 6 0.000000223 -0.000000776 -0.000001195 16 6 0.000000116 -0.000000563 -0.000000103 17 6 -0.000000150 0.000001512 0.000000566 18 6 0.000000061 -0.000000921 -0.000001224 19 6 0.000000225 -0.000000342 0.000000015 20 6 -0.000000363 0.000001804 0.000000373 21 6 0.000000179 -0.000001201 0.000002902 22 6 0.000000427 -0.000002154 -0.000001521 23 6 -0.000000175 0.000000823 0.000000308 24 6 0.000000090 -0.000000369 -0.000001047 25 6 -0.000000438 0.000000397 0.000004146 26 6 0.000000392 -0.000001002 -0.000001282 27 6 -0.000000104 0.000000921 -0.000000901 28 6 0.000000117 -0.000000414 -0.000001323 29 6 -0.000000038 0.000001421 -0.000000456 30 6 -0.000000030 0.000000795 -0.000000819 31 6 -0.000000462 0.000001229 -0.000000503 32 1 0.000000265 -0.000001008 -0.000001519 33 1 0.000000200 -0.000001105 0.000001095 34 1 0.000000317 -0.000001848 0.000000756 35 1 -0.000000212 0.000001555 -0.000001854 36 1 -0.000000125 0.000001197 -0.000002093 37 1 0.000000003 0.000000533 -0.000003081 38 1 -0.000000282 0.000001235 0.000001359 39 1 -0.000000413 0.000002248 0.000000578 40 1 0.000000202 -0.000001086 -0.000000275 41 1 -0.000000535 0.000002720 0.000000607 42 1 0.000000365 -0.000002214 0.000002723 43 1 0.000000576 -0.000002898 -0.000001703 44 1 -0.000000302 0.000000923 0.000004705 45 1 0.000000396 -0.000001966 -0.000001622 46 1 -0.000000256 0.000001365 -0.000000541 47 1 0.000000174 -0.000000991 -0.000001335 48 1 -0.000000459 0.000002356 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004705 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000294 RMS 0.000000053 Search for a local minimum. Step number 130 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 130 DE= 2.86D-11 DEPred=-4.70D-12 R=-6.10D+00 Trust test=-6.10D+00 RLast= 9.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 130 129 128 127 126 125 124 123 122 121 RFO step: Lambda=-3.51977962D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27188 0.72812 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002010 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 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-0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000132 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.584616D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572122 2 9 0 -3.568668 -1.110799 1.745513 3 9 0 -7.012476 -1.111381 -1.421989 4 8 0 -0.870879 0.268634 -1.268134 5 7 0 -2.116383 2.042198 0.709464 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807984 2.736016 -0.408235 8 7 0 -3.470234 3.763708 0.716469 9 7 0 8.641682 0.969510 -1.663928 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262735 12 6 0 -1.426311 0.804077 1.011950 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805616 -2.526557 -0.929593 15 6 0 0.475067 -1.390089 0.874458 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517897 -0.263986 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117978 0.185326 20 6 0 -4.850770 -0.476829 -2.109093 21 6 0 -3.108929 2.666766 1.363151 22 6 0 2.400799 -1.320533 2.369777 23 6 0 -5.723943 -0.900680 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650085 3.756352 -0.359966 26 6 0 5.123698 -0.597676 1.256094 27 6 0 4.007709 -0.131792 -0.833837 28 6 0 6.332102 -0.203638 0.705813 29 6 0 5.211388 0.263954 -1.395407 30 6 0 6.383517 0.231318 -0.627074 31 6 0 7.628236 0.638158 -1.199052 32 1 0 -1.532963 -2.012618 1.028641 33 1 0 -0.366516 1.026407 1.160739 34 1 0 -1.844485 0.412599 1.939196 35 1 0 -0.148428 -2.116422 -1.697677 36 1 0 -1.795876 -2.689931 -1.362437 37 1 0 -0.407192 -3.492157 -0.607337 38 1 0 -1.058947 1.225554 -1.330604 39 1 0 -2.811906 0.059113 -2.526913 40 1 0 -5.991244 -1.450704 0.954943 41 1 0 -5.211341 -0.319936 -3.119401 42 1 0 -3.524139 2.297200 2.290479 43 1 0 3.083841 -1.358026 3.206303 44 1 0 -2.663339 4.517493 -1.128037 45 1 0 5.106101 -0.938942 2.285891 46 1 0 3.095998 -0.108543 -1.420097 47 1 0 7.239281 -0.232807 1.299883 48 1 0 5.250652 0.599850 -2.426244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082415 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799544 7 N 5.939300 4.747275 6.551098 2.775889 1.351201 8 N 7.163226 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846969 15.793711 9.546554 11.068858 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600195 25 C 7.080879 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721242 12.438759 6.561797 7.725705 27 C 4.975189 8.063063 11.079259 4.914222 6.679260 28 C 6.080284 9.996457 13.543607 7.483478 8.741893 29 C 6.293190 9.425747 12.301020 6.083601 7.828721 30 C 6.768107 10.318742 13.486562 7.282762 8.792834 31 C 8.193124 11.708970 14.746560 8.507425 10.028527 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450531 3.101229 5.175766 37 H 3.818533 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451583 6.129383 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696122 44 H 8.014980 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693282 12.674305 7.057876 7.970984 46 H 4.904184 7.446031 10.158097 3.987665 6.027407 47 H 6.780323 10.852706 14.535923 8.521787 9.646382 48 H 7.116509 9.905063 12.422606 6.238916 8.135493 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672058 12.655922 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418837 1.547212 13 C 4.671929 3.426351 4.411307 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689486 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222446 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237898 5.242117 14.222896 3.868109 20 C 6.836349 4.740658 5.279378 13.577052 3.844191 21 C 6.045945 2.198878 1.323639 12.252377 3.604398 22 C 2.314734 6.472001 7.940527 7.775840 4.816675 23 C 7.397072 5.391268 5.495945 14.497086 4.333354 24 C 2.453501 6.693216 8.587763 5.395767 5.548773 25 C 6.388784 1.323839 1.353296 11.703453 4.126699 26 C 3.743445 7.869670 9.652385 4.833095 6.836878 27 C 2.829326 6.498287 8.573097 4.834835 5.608791 28 C 4.877909 8.726034 10.574769 3.510855 7.935327 29 C 4.214539 7.507142 9.595774 3.512382 6.900796 30 C 5.071859 8.568669 10.553640 2.592162 7.968601 31 C 6.466815 9.698899 11.688213 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440848 2.159829 34 H 4.055904 3.303034 3.920211 11.101908 2.194045 35 H 2.795995 5.288000 7.172059 9.316123 2.830288 36 H 4.063476 5.509224 6.983895 11.064584 2.767392 37 H 3.259818 6.386861 7.986380 10.144209 3.502097 38 H 3.782869 1.921801 4.055496 9.709730 1.934187 39 H 5.274206 3.558435 4.967589 11.522076 2.707974 40 H 7.583499 6.073429 5.796762 15.061157 4.731064 41 H 7.578961 5.317152 5.866984 13.988829 4.713754 42 H 6.398841 3.228127 2.151990 12.861077 4.013758 43 H 3.358569 7.331849 8.682588 7.747656 5.836284 44 H 7.091825 2.103190 2.149762 11.860812 4.960892 45 H 4.107134 8.280591 9.906136 5.634145 7.129232 46 H 2.447838 5.758856 7.916733 5.654756 4.827016 47 H 5.844702 9.673912 11.445795 3.492344 8.914518 48 H 4.843758 7.645908 9.794923 3.495262 7.227388 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702771 8.342749 6.607161 4.731103 27 C 5.219849 5.814753 7.061232 5.377003 4.120818 28 C 7.362438 7.829571 9.446206 7.682286 5.978375 29 C 6.582190 7.081395 8.331006 6.648930 5.506440 30 C 7.544770 8.000492 9.446837 7.705908 6.308196 31 C 8.919256 9.322064 10.745926 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358563 6.879930 8.610867 6.914351 4.862320 46 H 4.565768 5.215267 6.215244 4.616273 3.711687 47 H 8.302442 8.732154 10.430349 8.657495 6.875673 48 H 7.044967 7.512971 8.580097 6.978020 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531538 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081563 26 C 9.130874 9.162278 2.511289 10.496552 10.527541 27 C 8.118192 7.584794 2.481637 9.420197 8.956449 28 C 10.326408 10.156626 3.780551 11.684690 11.534945 29 C 9.439079 8.753266 3.761651 10.724062 10.114600 30 C 10.470788 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197161 5.702636 13.125256 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389422 5.367628 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790819 4.899517 7.948317 6.361013 5.539908 45 H 9.254431 9.554123 2.745159 10.622525 10.893517 46 H 7.355425 6.624982 2.668190 8.612503 7.985078 47 H 11.257832 11.186761 4.656491 12.624891 12.563837 48 H 9.778562 8.835383 4.629256 11.008890 10.163590 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072185 8.852157 0.000000 24 C 7.805595 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631429 7.930232 0.000000 26 C 8.856873 3.029355 11.108788 1.403345 9.055436 27 C 7.956458 3.776031 9.766148 1.402929 7.724535 28 C 9.889610 4.412638 12.213303 2.425529 9.874061 29 C 9.089050 4.958490 11.000642 2.426026 8.664395 30 C 9.999947 5.220287 12.170218 2.803607 9.700680 31 C 11.223496 6.625641 13.440799 4.232594 10.773629 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641716 3.870379 34 H 2.648002 4.605604 5.111624 6.043721 4.137127 35 H 6.404071 4.865818 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427696 4.288522 40 H 5.042612 8.511468 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942563 5.166383 8.195489 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483087 6.222859 8.493048 1.081409 45 H 9.018830 2.733369 11.352796 2.164893 9.444827 46 H 7.345062 4.039229 8.860552 2.146571 7.005624 47 H 10.746952 5.073335 13.203909 3.408825 10.792036 48 H 9.408202 5.900115 11.153550 3.409494 8.755265 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726185 4.945058 6.825793 6.182899 7.027901 34 H 7.074098 6.498788 8.292018 7.805576 8.620825 35 H 6.231105 4.685984 7.171665 5.872409 7.023132 36 H 7.688611 6.364361 8.747762 7.604491 8.716474 37 H 6.514686 5.552900 7.612937 6.804254 7.744571 38 H 6.945522 5.268791 7.798537 6.343972 7.541467 39 H 8.815686 7.029231 9.702187 8.105277 9.391211 40 H 11.151695 10.242965 12.388790 11.574246 12.588356 41 H 11.226537 9.500004 12.161286 10.580472 11.872503 42 H 9.177982 8.508236 10.291299 9.696870 10.532884 43 H 2.922750 4.322027 4.258670 5.322876 5.301760 44 H 9.617016 8.136663 10.323277 8.954073 10.023367 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344784 3.257870 0.000000 34 H 9.981579 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995837 2.499026 4.713879 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708013 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802742 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666349 5.387863 5.922140 44 H 10.998673 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841829 5.922676 7.089253 6.698160 46 H 4.598652 5.572172 4.465181 5.997067 3.825563 47 H 2.674798 8.955086 7.710586 9.129079 8.192168 48 H 2.675887 8.048518 6.678397 8.332653 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816084 5.593360 6.664916 8.344931 9.350635 44 H 7.263223 8.337615 3.667693 4.675048 7.143748 45 H 8.000846 6.729492 7.468058 9.319550 11.188583 46 H 5.531485 4.937789 4.364790 6.013026 9.487897 47 H 9.734448 8.528153 8.826487 10.758994 13.290939 48 H 7.849070 7.215549 6.434514 8.081298 11.917107 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664045 9.217032 2.261045 10.089191 0.000000 46 H 8.481993 7.961294 4.792175 7.392935 4.297025 47 H 13.211952 11.101055 4.708316 11.248202 2.453833 48 H 10.525198 10.105713 6.344599 8.925499 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797482203 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 244. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3373 1645. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 244. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 2566 2083. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000469 -0.000002370 -0.000001672 2 9 0.000000341 -0.000001752 -0.000000304 3 9 -0.000000167 0.000001089 0.000000243 4 8 -0.000000237 0.000001140 0.000000481 5 7 0.000000144 -0.000000715 0.000002192 6 7 0.000000045 -0.000000204 -0.000001114 7 7 -0.000000239 0.000000352 0.000002973 8 7 -0.000000055 -0.000000685 0.000004125 9 7 -0.000000272 0.000001800 -0.000000485 10 6 0.000000031 0.000000081 0.000000151 11 6 0.000000131 -0.000000287 -0.000001204 12 6 0.000000146 -0.000000993 0.000001078 13 6 -0.000000015 0.000000344 0.000000135 14 6 -0.000000073 0.000000820 -0.000002118 15 6 0.000000159 -0.000000825 -0.000001278 16 6 0.000000081 -0.000000588 -0.000000064 17 6 -0.000000347 0.000001513 0.000000370 18 6 0.000000262 -0.000000909 -0.000001263 19 6 0.000000016 -0.000000356 -0.000000092 20 6 -0.000000340 0.000001776 0.000000496 21 6 0.000000140 -0.000001434 0.000003137 22 6 0.000000443 -0.000002142 -0.000001552 23 6 -0.000000154 0.000000855 0.000000156 24 6 0.000000088 -0.000000356 -0.000001127 25 6 -0.000000053 0.000000113 0.000003972 26 6 0.000000214 -0.000001036 -0.000001332 27 6 -0.000000134 0.000000876 -0.000000692 28 6 0.000000136 -0.000000480 -0.000001182 29 6 -0.000000249 0.000001436 -0.000000531 30 6 -0.000000070 0.000000773 -0.000000796 31 6 -0.000000295 0.000001299 -0.000000568 32 1 0.000000227 -0.000001020 -0.000001529 33 1 0.000000142 -0.000001110 0.000001094 34 1 0.000000308 -0.000001876 0.000000782 35 1 -0.000000221 0.000001548 -0.000001855 36 1 -0.000000151 0.000001186 -0.000002112 37 1 0.000000004 0.000000532 -0.000003087 38 1 -0.000000257 0.000001167 0.000001399 39 1 -0.000000423 0.000002232 0.000000621 40 1 0.000000209 -0.000001087 -0.000000249 41 1 -0.000000503 0.000002709 0.000000676 42 1 0.000000289 -0.000002262 0.000002848 43 1 0.000000586 -0.000002895 -0.000001687 44 1 -0.000000339 0.000000951 0.000004723 45 1 0.000000415 -0.000001993 -0.000001643 46 1 -0.000000229 0.000001402 -0.000000531 47 1 0.000000224 -0.000001014 -0.000001347 48 1 -0.000000430 0.000002399 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004723 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000103 RMS 0.000000021 Search for a local minimum. Step number 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= -2.46D-11 DEPred=-1.58D-11 R= 1.55D+00 Trust test= 1.55D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 131 130 129 128 127 126 125 124 123 122 RFO step: Lambda=-7.07939179D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67713 0.32287 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98154 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-0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 -0.00000 0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 0.00000 2.07222 A66 2.00281 0.00000 -0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 -0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 -0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 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0.00000 -0.71853 D7 1.40478 0.00000 0.00000 -0.00000 0.00000 1.40478 D8 3.11190 -0.00000 0.00000 -0.00000 0.00000 3.11190 D9 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 0.00000 -0.00000 0.00000 -0.00000 -0.98591 D11 1.09985 -0.00000 -0.00000 0.00000 0.00000 1.09985 D12 -3.12375 0.00000 -0.00000 0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 -0.00000 0.00000 2.11949 D14 -2.07793 -0.00000 0.00000 -0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 -0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 -0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 -0.00000 -0.00000 0.00000 -0.00000 -3.13929 D18 -3.11303 0.00000 -0.00000 0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 -0.00000 0.00000 -0.00000 0.03548 D20 -0.00695 0.00000 0.00000 -0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 -0.00000 0.00000 -3.11994 D22 0.00362 0.00000 -0.00000 0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 -0.00000 0.00000 -0.00000 0.00544 D25 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D26 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 0.00000 -0.00812 D29 3.13844 -0.00000 -0.00000 0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 -0.00000 0.00000 0.00000 -0.91568 D31 1.25266 -0.00000 -0.00000 0.00000 -0.00000 1.25266 D32 -2.98202 0.00000 -0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 -0.00000 0.00000 -0.00000 -2.98591 D34 -0.81757 -0.00000 -0.00000 0.00000 -0.00000 -0.81757 D35 1.23094 0.00000 -0.00000 0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 -0.00000 0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 -0.00000 0.00000 -0.00000 -2.93432 D38 -0.88582 0.00000 -0.00000 0.00000 0.00000 -0.88582 D39 1.16051 -0.00000 -0.00000 0.00000 -0.00000 1.16051 D40 -0.92406 0.00000 -0.00000 0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 -0.00000 0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 -0.00000 0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 -0.00000 0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 -0.00000 0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 -0.00000 0.00000 -0.00000 -0.96637 D46 -3.05094 0.00000 -0.00000 0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 -0.00000 0.00000 -0.00000 1.13228 D48 -3.09425 0.00000 -0.00000 0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 -0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 -0.00000 0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 -0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 -0.00000 -0.00000 0.00000 -0.00000 -0.98340 D53 2.16436 -0.00000 -0.00000 0.00000 0.00000 2.16436 D54 1.12674 0.00000 -0.00000 0.00000 -0.00000 1.12674 D55 -0.97580 0.00000 -0.00000 0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 -0.00000 0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 -0.00000 0.00000 -0.00000 -1.07080 D58 3.10985 -0.00000 -0.00000 0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 -0.00000 0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 -0.00000 0.00000 -0.00000 -3.11796 D61 1.06270 0.00000 -0.00000 0.00000 -0.00000 1.06270 D62 -1.02642 0.00000 -0.00000 0.00000 -0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00000 0.00000 1.93530 D64 -1.23684 0.00000 0.00000 0.00000 0.00000 -1.23684 D65 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16756 D66 0.94349 0.00000 0.00000 0.00000 0.00000 0.94349 D67 -0.10284 0.00000 0.00000 0.00000 0.00000 -0.10284 D68 3.00821 0.00000 0.00000 0.00000 0.00000 3.00821 D69 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D71 3.13568 0.00000 -0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 -0.00000 0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 -0.00000 0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 -0.00000 0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 -0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 -0.00000 0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D78 0.00310 0.00000 0.00000 -0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05100 0.00000 0.00001 0.00000 0.00001 -3.05099 D90 0.09120 0.00000 0.00001 0.00000 0.00001 0.09121 D91 0.09484 0.00000 0.00001 -0.00000 0.00001 0.09486 D92 -3.04615 0.00000 0.00001 -0.00000 0.00001 -3.04614 D93 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 -0.00000 0.00000 -3.13679 D102 0.01184 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13763 D106 -0.00198 0.00000 -0.00000 0.00000 -0.00000 -0.00198 D107 -0.00338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00338 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 -0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-2.604990D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572123 2 9 0 -3.568668 -1.110797 1.745514 3 9 0 -7.012476 -1.111381 -1.421988 4 8 0 -0.870879 0.268632 -1.268134 5 7 0 -2.116382 2.042198 0.709461 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807982 2.736015 -0.408239 8 7 0 -3.470232 3.763709 0.716464 9 7 0 8.641680 0.969515 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262737 12 6 0 -1.426310 0.804078 1.011949 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526559 -0.929590 15 6 0 0.475067 -1.390089 0.874459 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517897 -0.263989 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850770 -0.476832 -2.109093 21 6 0 -3.108928 2.666768 1.363148 22 6 0 2.400799 -1.320534 2.369778 23 6 0 -5.723943 -0.900681 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756351 -0.359971 26 6 0 5.123700 -0.597688 1.256090 27 6 0 4.007705 -0.131780 -0.833833 28 6 0 6.332104 -0.203648 0.705809 29 6 0 5.211385 0.263968 -1.395402 30 6 0 6.383516 0.231320 -0.627073 31 6 0 7.628234 0.638162 -1.199051 32 1 0 -1.532963 -2.012617 1.028643 33 1 0 -0.366516 1.026407 1.160738 34 1 0 -1.844485 0.412601 1.939195 35 1 0 -0.148429 -2.116426 -1.697674 36 1 0 -1.795877 -2.689934 -1.362434 37 1 0 -0.407193 -3.492159 -0.607332 38 1 0 -1.058946 1.225551 -1.330606 39 1 0 -2.811906 0.059110 -2.526913 40 1 0 -5.991245 -1.450702 0.954945 41 1 0 -5.211341 -0.319940 -3.119401 42 1 0 -3.524138 2.297204 2.290476 43 1 0 3.083841 -1.358025 3.206304 44 1 0 -2.663337 4.517492 -1.128043 45 1 0 5.106104 -0.938965 2.285884 46 1 0 3.095994 -0.108522 -1.420090 47 1 0 7.239284 -0.232827 1.299876 48 1 0 5.250647 0.599873 -2.426236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082417 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799543 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163228 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793709 9.546553 11.068853 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600194 25 C 7.080880 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721243 12.438760 6.561798 7.725710 27 C 4.975189 8.063060 11.079257 4.914217 6.679250 28 C 6.080284 9.996458 13.543607 7.483479 8.741896 29 C 6.293190 9.425745 12.301019 6.083597 7.828711 30 C 6.768107 10.318741 13.486561 7.282760 8.792831 31 C 8.193124 11.708969 14.746559 8.507423 10.028523 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101229 5.175766 37 H 3.818531 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451584 6.129383 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189218 6.696123 44 H 8.014982 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693285 12.674306 7.057879 7.970994 46 H 4.904184 7.446027 10.158094 3.987657 6.027391 47 H 6.780323 10.852708 14.535924 8.521789 9.646389 48 H 7.116509 9.905060 12.422604 6.238910 8.135479 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672053 12.655916 0.000000 10 C 3.229709 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418834 1.547212 13 C 4.671929 3.426352 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689486 12.924713 2.578071 17 C 5.500981 3.711998 4.733753 12.222444 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222895 3.868109 20 C 6.836349 4.740659 5.279379 13.577050 3.844191 21 C 6.045944 2.198878 1.323639 12.252372 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495946 14.497085 4.333354 24 C 2.453501 6.693214 8.587762 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703447 4.126699 26 C 3.743444 7.869675 9.652391 4.833095 6.836880 27 C 2.829327 6.498276 8.573086 4.834835 5.608788 28 C 4.877908 8.726037 10.574773 3.510855 7.935328 29 C 4.214540 7.507131 9.595762 3.512382 6.900793 30 C 5.071859 8.568665 10.553635 2.592162 7.968600 31 C 6.466815 9.698894 11.688208 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951403 2.731716 4.162122 9.440845 2.159829 34 H 4.055904 3.303034 3.920211 11.101905 2.194045 35 H 2.795995 5.288000 7.172059 9.316125 2.830288 36 H 4.063476 5.509224 6.983895 11.064585 2.767392 37 H 3.259819 6.386861 7.986380 10.144211 3.502097 38 H 3.782868 1.921801 4.055495 9.709727 1.934187 39 H 5.274206 3.558436 4.967589 11.522075 2.707974 40 H 7.583499 6.073430 5.796763 15.061156 4.731064 41 H 7.578960 5.317152 5.866984 13.988827 4.713754 42 H 6.398840 3.228127 2.151990 12.861072 4.013758 43 H 3.358569 7.331849 8.682589 7.747655 5.836285 44 H 7.091823 2.103190 2.149762 11.860806 4.960892 45 H 4.107133 8.280601 9.906148 5.634145 7.129235 46 H 2.447839 5.758838 7.916714 5.654755 4.827009 47 H 5.844701 9.673919 11.445803 3.492344 8.914520 48 H 4.843759 7.645892 9.794904 3.495262 7.227383 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702775 8.342750 6.607158 4.731103 27 C 5.219849 5.814746 7.061230 5.377007 4.120818 28 C 7.362438 7.829573 9.446206 7.682284 5.978375 29 C 6.582190 7.081388 8.331003 6.648934 5.506440 30 C 7.544770 8.000490 9.446836 7.705909 6.308196 31 C 8.919256 9.322062 10.745925 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358562 6.879938 8.610869 6.914345 4.862319 46 H 4.565769 5.215255 6.215239 4.616281 3.711688 47 H 8.302441 8.732159 10.430350 8.657492 6.875673 48 H 7.044968 7.512961 8.580093 6.978027 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903514 4.348005 7.244141 5.577247 5.081564 26 C 9.130875 9.162278 2.511289 10.496553 10.527541 27 C 8.118189 7.584792 2.481637 9.420195 8.956447 28 C 10.326409 10.156627 3.780551 11.684690 11.534945 29 C 9.439077 8.753263 3.761651 10.724060 10.114598 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816169 11.197160 5.702636 13.125255 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893081 4.125304 4.782724 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389422 5.367628 43 H 7.578422 8.339427 2.219836 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254433 9.554124 2.745159 10.622527 10.893518 46 H 7.355422 6.624978 2.668190 8.612500 7.985075 47 H 11.257833 11.186763 4.656491 12.624893 12.563838 48 H 9.778559 8.835379 4.629256 11.008887 10.163587 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805593 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631430 7.930230 0.000000 26 C 8.856878 3.029355 11.108788 1.403345 9.055441 27 C 7.956448 3.776030 9.766147 1.402929 7.724523 28 C 9.889613 4.412638 12.213303 2.425529 9.874065 29 C 9.089040 4.958489 11.000640 2.426026 8.664383 30 C 9.999944 5.220287 12.170217 2.803607 9.700675 31 C 11.223491 6.625640 13.440798 4.232593 10.773623 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641715 3.870379 34 H 2.648002 4.605605 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619078 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042613 8.511469 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166383 8.195488 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483087 6.222860 8.493046 1.081409 45 H 9.018841 2.733369 11.352797 2.164893 9.444839 46 H 7.345046 4.039229 8.860549 2.146571 7.005604 47 H 10.746960 5.073336 13.203910 3.408825 10.792044 48 H 9.408186 5.900114 11.153547 3.409494 8.755246 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393289 33 H 5.726189 4.945050 6.825796 6.182891 7.027899 34 H 7.074102 6.498782 8.292020 7.805571 8.620823 35 H 6.231102 4.685989 7.171663 5.872414 7.023133 36 H 7.688609 6.364365 8.747760 7.604494 8.716475 37 H 6.514682 5.552907 7.612934 6.804260 7.744573 38 H 6.945525 5.268784 7.798539 6.343965 7.541465 39 H 8.815687 7.029229 9.702187 8.105275 9.391210 40 H 11.151696 10.242963 12.388790 11.574244 12.588355 41 H 11.226538 9.500003 12.161286 10.580470 11.872502 42 H 9.177987 8.508227 10.291303 9.696860 10.532881 43 H 2.922750 4.322026 4.258670 5.322875 5.301759 44 H 9.617021 8.136651 10.323280 8.954060 10.023362 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257870 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530876 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708010 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309261 4.529279 4.583337 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802738 4.912387 3.586336 2.548796 6.839655 43 H 6.636522 5.146414 4.666350 5.387864 5.922140 44 H 10.998667 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841827 5.922686 7.089260 6.698154 46 H 4.598652 5.572173 4.465166 5.997057 3.825573 47 H 2.674798 8.955085 7.710592 9.129084 8.192165 48 H 2.675887 8.048520 6.678386 8.332644 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000841 6.729483 7.468063 9.319552 11.188585 46 H 5.531492 4.937802 4.364777 6.013022 9.487894 47 H 9.734444 8.528148 8.826490 10.758995 13.290941 48 H 7.849076 7.215559 6.434504 8.081294 11.917104 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664046 9.217043 2.261047 10.089203 0.000000 46 H 8.481991 7.961278 4.792174 7.392914 4.297025 47 H 13.211952 11.101063 4.708317 11.248210 2.453834 48 H 10.525195 10.105699 6.344598 8.925479 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798050759 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.00D-15 for 368. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000481 -0.000002382 -0.000001634 2 9 0.000000331 -0.000001749 -0.000000335 3 9 -0.000000195 0.000001085 0.000000231 4 8 -0.000000221 0.000001128 0.000000479 5 7 0.000000082 -0.000000743 0.000002303 6 7 0.000000077 -0.000000193 -0.000001114 7 7 -0.000000167 0.000000316 0.000002929 8 7 0.000000003 -0.000000773 0.000004138 9 7 -0.000000326 0.000001780 -0.000000460 10 6 -0.000000005 0.000000067 0.000000141 11 6 0.000000098 -0.000000290 -0.000001219 12 6 0.000000146 -0.000001002 0.000001068 13 6 -0.000000051 0.000000331 0.000000159 14 6 -0.000000079 0.000000818 -0.000002121 15 6 0.000000189 -0.000000811 -0.000001292 16 6 0.000000105 -0.000000579 -0.000000076 17 6 -0.000000305 0.000001514 0.000000410 18 6 0.000000228 -0.000000919 -0.000001267 19 6 0.000000050 -0.000000355 -0.000000072 20 6 -0.000000336 0.000001785 0.000000463 21 6 0.000000136 -0.000001379 0.000003086 22 6 0.000000443 -0.000002136 -0.000001562 23 6 -0.000000160 0.000000846 0.000000195 24 6 0.000000093 -0.000000363 -0.000001104 25 6 -0.000000161 0.000000216 0.000004006 26 6 0.000000186 -0.000001030 -0.000001333 27 6 -0.000000156 0.000000859 -0.000000679 28 6 0.000000108 -0.000000510 -0.000001072 29 6 -0.000000337 0.000001426 -0.000000591 30 6 -0.000000149 0.000000744 -0.000000756 31 6 -0.000000056 0.000001379 -0.000000680 32 1 0.000000232 -0.000001020 -0.000001525 33 1 0.000000162 -0.000001106 0.000001094 34 1 0.000000311 -0.000001874 0.000000777 35 1 -0.000000218 0.000001550 -0.000001855 36 1 -0.000000148 0.000001188 -0.000002110 37 1 0.000000006 0.000000531 -0.000003085 38 1 -0.000000261 0.000001182 0.000001396 39 1 -0.000000425 0.000002236 0.000000611 40 1 0.000000207 -0.000001088 -0.000000254 41 1 -0.000000510 0.000002711 0.000000664 42 1 0.000000311 -0.000002252 0.000002810 43 1 0.000000578 -0.000002896 -0.000001693 44 1 -0.000000328 0.000000943 0.000004718 45 1 0.000000417 -0.000001971 -0.000001647 46 1 -0.000000221 0.000001387 -0.000000538 47 1 0.000000248 -0.000000993 -0.000001340 48 1 -0.000000413 0.000002391 -0.000000264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004718 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000016 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= 3.18D-11 DEPred=-2.60D-12 R=-1.22D+01 Trust test=-1.22D+01 RLast= 2.21D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 132 131 130 129 128 127 126 125 124 123 RFO step: Lambda=-2.79761284D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000128 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-2.282777D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572119 2 9 0 -3.568668 -1.110803 1.745510 3 9 0 -7.012475 -1.111378 -1.421992 4 8 0 -0.870879 0.268639 -1.268132 5 7 0 -2.116385 2.042197 0.709470 6 7 0 1.546305 -1.023602 0.239126 7 7 0 -1.807986 2.736018 -0.408228 8 7 0 -3.470239 3.763705 0.716478 9 7 0 8.641685 0.969502 -1.663930 10 6 0 -1.557701 -0.217210 -0.142853 11 6 0 -0.888936 -1.569573 0.262732 12 6 0 -1.426312 0.804076 1.011953 13 6 0 -3.036610 -0.461805 -0.473753 14 6 0 -0.805615 -2.526553 -0.929598 15 6 0 0.475067 -1.390088 0.874455 16 6 0 -3.968622 -0.892784 0.471565 17 6 0 -3.517897 -0.263982 -1.770260 18 6 0 2.648262 -0.974210 1.063727 19 6 0 -5.305124 -1.117980 0.185324 20 6 0 -4.850770 -0.476824 -2.109094 21 6 0 -3.108932 2.666763 1.363158 22 6 0 2.400799 -1.320534 2.369776 23 6 0 -5.723942 -0.900678 -1.119206 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650089 3.756353 -0.359956 26 6 0 5.123695 -0.597654 1.256100 27 6 0 4.007714 -0.131815 -0.833845 28 6 0 6.332099 -0.203618 0.705819 29 6 0 5.211394 0.263928 -1.395415 30 6 0 6.383519 0.231313 -0.627075 31 6 0 7.628239 0.638152 -1.199054 32 1 0 -1.532962 -2.012619 1.028637 33 1 0 -0.366518 1.026406 1.160743 34 1 0 -1.844486 0.412595 1.939198 35 1 0 -0.148427 -2.116417 -1.697681 36 1 0 -1.795875 -2.689927 -1.362443 37 1 0 -0.407191 -3.492154 -0.607344 38 1 0 -1.058948 1.225558 -1.330601 39 1 0 -2.811906 0.059120 -2.526912 40 1 0 -5.991244 -1.450707 0.954940 41 1 0 -5.211341 -0.319929 -3.119401 42 1 0 -3.524141 2.297194 2.290486 43 1 0 3.083840 -1.358029 3.206302 44 1 0 -2.663344 4.517496 -1.128026 45 1 0 5.106094 -0.938899 2.285904 46 1 0 3.096007 -0.108583 -1.420111 47 1 0 7.239275 -0.232770 1.299895 48 1 0 5.250662 0.599806 -2.426259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082413 3.622694 6.201602 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799546 7 N 5.939298 4.747274 6.551097 2.775890 1.351201 8 N 7.163224 4.982913 6.394289 4.786526 2.190105 9 N 9.353918 12.846971 15.793711 9.546556 11.068865 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678902 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737842 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665473 21 C 5.965229 3.824598 6.104839 4.205183 1.342587 22 C 1.712817 6.005683 10.150417 5.144290 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195175 6.600197 25 C 7.080877 5.382005 6.622170 4.019268 2.089699 26 C 4.705557 8.721239 12.438758 6.561794 7.725696 27 C 4.975190 8.063067 11.079261 4.914228 6.679277 28 C 6.080284 9.996456 13.543606 7.483476 8.741887 29 C 6.293190 9.425751 12.301023 6.083607 7.828737 30 C 6.768108 10.318743 13.486563 7.282763 8.792839 31 C 8.193124 11.708972 14.746561 8.507427 10.028534 32 H 2.769297 2.339076 6.069834 3.304185 4.108988 33 H 3.283200 3.894018 7.443749 2.593844 2.073045 34 H 3.416202 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450530 3.101230 5.175765 37 H 3.818534 4.604530 7.068347 3.846455 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871152 3.451583 6.129382 4.880430 2.132232 43 H 2.447696 6.815489 11.109344 6.189218 6.696122 44 H 8.014979 6.383930 7.119380 4.613604 3.130920 45 H 4.437184 8.693277 12.674303 7.057870 7.970965 46 H 4.904184 7.446039 10.158101 3.987678 6.027437 47 H 6.780323 10.852702 14.535921 8.521783 9.646370 48 H 7.116510 9.905070 12.422609 6.238925 8.135518 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950675 2.254814 0.000000 9 N 7.611734 10.672066 12.655932 0.000000 10 C 3.229711 2.975671 4.499326 10.380243 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574090 2.427959 3.608926 10.418842 1.547212 13 C 4.671930 3.426351 4.411306 11.825724 1.535088 14 C 3.025940 5.382493 7.026887 10.100154 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689484 12.924716 2.578071 17 C 5.500982 3.711997 4.733751 12.222447 2.548138 18 C 1.377212 5.982523 7.746255 6.865803 4.440609 19 C 6.852291 5.237898 5.242116 14.222897 3.868109 20 C 6.836350 4.740657 5.279377 13.577053 3.844191 21 C 6.045947 2.198878 1.323639 12.252386 3.604398 22 C 2.314734 6.472000 7.940526 7.775841 4.816674 23 C 7.397072 5.391267 5.495943 14.497087 4.333354 24 C 2.453501 6.693218 8.587767 5.395768 5.548774 25 C 6.388786 1.323839 1.353296 11.703463 4.126699 26 C 3.743445 7.869661 9.652375 4.833095 6.836875 27 C 2.829325 6.498307 8.573118 4.834835 5.608797 28 C 4.877909 8.726027 10.574762 3.510855 7.935325 29 C 4.214539 7.507161 9.595795 3.512382 6.900801 30 C 5.071859 8.568676 10.553647 2.592162 7.968602 31 C 6.466815 9.698907 11.688222 1.163175 9.285941 32 H 3.329169 4.968880 6.100525 10.939214 2.143943 33 H 2.951406 2.731716 4.162122 9.440854 2.159829 34 H 4.055906 3.303034 3.920211 11.101912 2.194045 35 H 2.795995 5.288000 7.172059 9.316121 2.830288 36 H 4.063475 5.509224 6.983894 11.064582 2.767391 37 H 3.259817 6.386861 7.986380 10.144205 3.502097 38 H 3.782870 1.921801 4.055496 9.709735 1.934187 39 H 5.274207 3.558435 4.967589 11.522078 2.707975 40 H 7.583499 6.073429 5.796760 15.061159 4.731064 41 H 7.578961 5.317151 5.866982 13.988830 4.713754 42 H 6.398843 3.228127 2.151990 12.861085 4.013758 43 H 3.358569 7.331849 8.682588 7.747657 5.836284 44 H 7.091827 2.103190 2.149761 11.860824 4.960892 45 H 4.107136 8.280572 9.906112 5.634145 7.129226 46 H 2.447836 5.758890 7.916768 5.654756 4.827027 47 H 5.844703 9.673899 11.445780 3.492344 8.914514 48 H 4.843757 7.645938 9.794956 3.495262 7.227397 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195844 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564982 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171154 6.702764 8.342747 6.607166 4.731104 27 C 5.219848 5.814766 7.061237 5.376995 4.120817 28 C 7.362439 7.829566 9.446204 7.682290 5.978376 29 C 6.582189 7.081407 8.331010 6.648923 5.506440 30 C 7.544770 8.000496 9.446839 7.705907 6.308196 31 C 8.919256 9.322069 10.745928 9.012095 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358566 6.879916 8.610863 6.914362 4.862321 46 H 4.565766 5.215290 6.215252 4.616258 3.711686 47 H 8.302443 8.732145 10.430345 8.657502 6.875674 48 H 7.044965 7.512989 8.580103 6.978008 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309852 6.818476 4.531537 4.997267 22 C 6.660007 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386606 8.652422 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269671 9.172503 25 C 4.903512 4.348004 7.244143 5.577244 5.081562 26 C 9.130872 9.162276 2.511289 10.496550 10.527539 27 C 8.118196 7.584798 2.481637 9.420201 8.956452 28 C 10.326407 10.156625 3.780552 11.684688 11.534944 29 C 9.439083 8.753269 3.761651 10.724065 10.114603 30 C 10.470789 9.979490 4.273669 11.794277 11.353726 31 C 11.816171 11.197163 5.702636 13.125257 12.561727 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025093 2.908343 4.931044 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800970 7.092642 4.389421 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790817 4.899515 7.948318 6.361012 5.539906 45 H 9.254427 9.554119 2.745160 10.622522 10.893514 46 H 7.355432 6.624989 2.668190 8.612509 7.985083 47 H 11.257829 11.186759 4.656492 12.624889 12.563835 48 H 9.778568 8.835388 4.629256 11.008895 10.163594 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805597 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631427 7.930236 0.000000 26 C 8.856863 3.029355 11.108786 1.403345 9.055425 27 C 7.956476 3.776032 9.766151 1.402929 7.724556 28 C 9.889603 4.412638 12.213302 2.425529 9.874054 29 C 9.089069 4.958491 11.000645 2.426026 8.664417 30 C 9.999954 5.220288 12.170218 2.803608 9.700687 31 C 11.223503 6.625641 13.440800 4.232594 10.773638 32 H 4.948959 4.213325 4.838797 5.688319 6.037979 33 H 3.201965 3.824647 6.133011 4.641718 3.870379 34 H 2.648002 4.605603 5.111624 6.043722 4.137127 35 H 6.404071 4.865818 5.735767 4.895351 6.522058 36 H 6.152003 5.780723 4.323227 6.395746 6.579451 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131056 5.619081 3.143056 39 H 4.692619 7.283769 3.373841 7.427696 4.288521 40 H 5.042611 8.511468 2.162420 9.983786 6.325009 41 H 5.782196 9.438059 2.144950 9.846251 5.548930 42 H 1.081164 6.942561 5.166382 8.195491 3.149278 43 H 7.612263 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483086 6.222857 8.493052 1.081409 45 H 9.018808 2.733368 11.352793 2.164893 9.444805 46 H 7.345094 4.039230 8.860556 2.146571 7.005660 47 H 10.746938 5.073335 13.203907 3.408825 10.792021 48 H 9.408230 5.900116 11.153554 3.409494 8.755299 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140468 8.076873 7.519643 8.393288 33 H 5.726176 4.945074 6.825788 6.182913 7.027906 34 H 7.074091 6.498799 8.292013 7.805587 8.620829 35 H 6.231110 4.685975 7.171669 5.872401 7.023130 36 H 7.688616 6.364353 8.747766 7.604483 8.716473 37 H 6.514695 5.552887 7.612943 6.804242 7.744568 38 H 6.945517 5.268804 7.798534 6.343983 7.541471 39 H 8.815685 7.029235 9.702186 8.105281 9.391212 40 H 11.151693 10.242968 12.388789 11.574249 12.588357 41 H 11.226536 9.500007 12.161285 10.580474 11.872504 42 H 9.177972 8.508253 10.291293 9.696887 10.532890 43 H 2.922749 4.322028 4.258670 5.322878 5.301761 44 H 9.617005 8.136686 10.323270 8.954096 10.023375 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344789 3.257870 0.000000 34 H 9.981584 2.609182 1.779648 0.000000 35 H 8.265156 3.059497 4.253879 4.743354 0.000000 36 H 9.995835 2.499027 4.713879 4.530876 1.776339 37 H 9.054152 2.476453 4.852336 4.878295 1.774386 38 H 8.708017 4.034412 2.593437 3.459706 3.483187 39 H 10.540166 4.309261 4.529279 4.583338 3.537613 40 H 13.946087 4.494158 6.149471 4.651480 6.451207 41 H 13.017698 5.796714 6.603375 6.120599 5.557135 42 H 11.802749 4.912387 3.586336 2.548795 6.839655 43 H 6.636524 5.146414 4.666349 5.387863 5.922140 44 H 10.998683 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841831 5.922659 7.089238 6.698171 46 H 4.598652 5.572169 4.465208 5.997087 3.825545 47 H 2.674798 8.955087 7.710575 9.129070 8.192175 48 H 2.675887 8.048516 6.678418 8.332669 6.087598 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421693 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185356 4.509751 5.359438 4.681564 43 H 6.816084 5.593360 6.664916 8.344931 9.350635 44 H 7.263222 8.337615 3.667694 4.675047 7.143746 45 H 8.000857 6.729510 7.468047 9.319547 11.188580 46 H 5.531471 4.937766 4.364813 6.013033 9.487902 47 H 9.734454 8.528164 8.826479 10.758991 13.290937 48 H 7.849059 7.215530 6.434532 8.081303 11.917112 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818809 4.166165 9.291841 0.000000 45 H 11.664044 9.217010 2.261042 10.089169 0.000000 46 H 8.481998 7.961322 4.792177 7.392972 4.297025 47 H 13.211950 11.101041 4.708315 11.248186 2.453833 48 H 10.525201 10.105740 6.344601 8.925536 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796620377 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2151 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 548. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 3701 2019. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000500 -0.000002350 -0.000001634 2 9 0.000000317 -0.000001740 -0.000000377 3 9 -0.000000233 0.000001083 0.000000220 4 8 -0.000000252 0.000001144 0.000000498 5 7 0.000000020 -0.000000713 0.000002378 6 7 0.000000051 -0.000000160 -0.000001147 7 7 -0.000000197 0.000000278 0.000002932 8 7 0.000000009 -0.000000803 0.000004180 9 7 -0.000000279 0.000001790 -0.000000482 10 6 -0.000000040 0.000000074 0.000000130 11 6 0.000000098 -0.000000287 -0.000001240 12 6 0.000000139 -0.000000975 0.000001059 13 6 -0.000000096 0.000000316 0.000000198 14 6 -0.000000077 0.000000835 -0.000002113 15 6 0.000000186 -0.000000859 -0.000001297 16 6 0.000000146 -0.000000567 -0.000000120 17 6 -0.000000246 0.000001512 0.000000476 18 6 0.000000203 -0.000000947 -0.000001256 19 6 0.000000080 -0.000000349 -0.000000055 20 6 -0.000000328 0.000001792 0.000000426 21 6 0.000000187 -0.000001449 0.000003079 22 6 0.000000429 -0.000002155 -0.000001512 23 6 -0.000000163 0.000000826 0.000000247 24 6 0.000000103 -0.000000361 -0.000001116 25 6 -0.000000131 0.000000287 0.000003928 26 6 0.000000283 -0.000001027 -0.000001324 27 6 -0.000000110 0.000000896 -0.000000720 28 6 0.000000168 -0.000000428 -0.000001340 29 6 -0.000000093 0.000001455 -0.000000482 30 6 -0.000000062 0.000000763 -0.000000780 31 6 -0.000000445 0.000001265 -0.000000498 32 1 0.000000227 -0.000001023 -0.000001529 33 1 0.000000165 -0.000001100 0.000001099 34 1 0.000000327 -0.000001877 0.000000758 35 1 -0.000000224 0.000001545 -0.000001848 36 1 -0.000000144 0.000001186 -0.000002110 37 1 0.000000012 0.000000525 -0.000003083 38 1 -0.000000241 0.000001153 0.000001414 39 1 -0.000000432 0.000002231 0.000000602 40 1 0.000000202 -0.000001083 -0.000000266 41 1 -0.000000516 0.000002710 0.000000653 42 1 0.000000318 -0.000002252 0.000002786 43 1 0.000000577 -0.000002893 -0.000001692 44 1 -0.000000329 0.000000959 0.000004700 45 1 0.000000404 -0.000002009 -0.000001646 46 1 -0.000000264 0.000001410 -0.000000533 47 1 0.000000193 -0.000001028 -0.000001365 48 1 -0.000000441 0.000002399 -0.000000197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004700 RMS 0.000001283 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 0.000000036 Search for a local minimum. Step number 133 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 133 DE= -1.23D-11 DEPred=-2.28D-12 R= 5.38D+00 Trust test= 5.38D+00 RLast= 6.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 133 132 131 130 129 128 127 126 125 124 RFO step: Lambda=-2.53968231D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.21171 0.78829 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001507 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 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0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000100 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.156527D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572122 2 9 0 -3.568668 -1.110798 1.745513 3 9 0 -7.012475 -1.111381 -1.421989 4 8 0 -0.870879 0.268634 -1.268134 5 7 0 -2.116383 2.042198 0.709463 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807983 2.736015 -0.408236 8 7 0 -3.470234 3.763708 0.716467 9 7 0 8.641681 0.969511 -1.663928 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262736 12 6 0 -1.426311 0.804077 1.011950 13 6 0 -3.036610 -0.461807 -0.473752 14 6 0 -0.805616 -2.526558 -0.929592 15 6 0 0.475067 -1.390089 0.874458 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517897 -0.263987 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117979 0.185326 20 6 0 -4.850770 -0.476830 -2.109094 21 6 0 -3.108929 2.666767 1.363150 22 6 0 2.400799 -1.320533 2.369778 23 6 0 -5.723942 -0.900681 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650084 3.756352 -0.359968 26 6 0 5.123699 -0.597681 1.256092 27 6 0 4.007707 -0.131787 -0.833835 28 6 0 6.332103 -0.203642 0.705811 29 6 0 5.211387 0.263959 -1.395405 30 6 0 6.383517 0.231318 -0.627074 31 6 0 7.628235 0.638160 -1.199053 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366516 1.026407 1.160740 34 1 0 -1.844486 0.412600 1.939196 35 1 0 -0.148428 -2.116424 -1.697675 36 1 0 -1.795876 -2.689932 -1.362436 37 1 0 -0.407192 -3.492158 -0.607335 38 1 0 -1.058946 1.225553 -1.330605 39 1 0 -2.811905 0.059112 -2.526913 40 1 0 -5.991245 -1.450704 0.954943 41 1 0 -5.211341 -0.319937 -3.119401 42 1 0 -3.524139 2.297201 2.290478 43 1 0 3.083841 -1.358025 3.206304 44 1 0 -2.663338 4.517493 -1.128039 45 1 0 5.106102 -0.938950 2.285888 46 1 0 3.095996 -0.108535 -1.420095 47 1 0 7.239283 -0.232815 1.299880 48 1 0 5.250650 0.599858 -2.426241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799544 7 N 5.939300 4.747275 6.551099 2.775889 1.351201 8 N 7.163227 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846969 15.793710 9.546553 11.068857 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824600 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600195 25 C 7.080879 5.382007 6.622173 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561797 7.725707 27 C 4.975189 8.063062 11.079258 4.914220 6.679256 28 C 6.080284 9.996458 13.543607 7.483478 8.741894 29 C 6.293190 9.425746 12.301019 6.083599 7.828717 30 C 6.768107 10.318742 13.486561 7.282761 8.792833 31 C 8.193124 11.708970 14.746559 8.507424 10.028526 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942712 2.528822 5.192427 36 H 4.784364 3.910985 5.450530 3.101230 5.175766 37 H 3.818532 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451584 6.129383 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696123 44 H 8.014980 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693283 12.674305 7.057877 7.970988 46 H 4.904184 7.446029 10.158096 3.987662 6.027401 47 H 6.780323 10.852707 14.535923 8.521788 9.646385 48 H 7.116509 9.905062 12.422605 6.238913 8.135488 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672056 12.655920 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418837 1.547212 13 C 4.671929 3.426351 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.314000 4.689486 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222445 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237899 5.242118 14.222895 3.868109 20 C 6.836349 4.740658 5.279378 13.577051 3.844191 21 C 6.045945 2.198878 1.323639 12.252376 3.604398 22 C 2.314734 6.472001 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693215 8.587763 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703451 4.126699 26 C 3.743444 7.869672 9.652388 4.833095 6.836879 27 C 2.829327 6.498283 8.573093 4.834835 5.608790 28 C 4.877909 8.726035 10.574771 3.510855 7.935327 29 C 4.214540 7.507138 9.595769 3.512382 6.900795 30 C 5.071859 8.568668 10.553638 2.592162 7.968600 31 C 6.466815 9.698897 11.688212 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440848 2.159829 34 H 4.055905 3.303034 3.920211 11.101907 2.194045 35 H 2.795995 5.288000 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983895 11.064584 2.767392 37 H 3.259818 6.386861 7.986380 10.144209 3.502097 38 H 3.782868 1.921801 4.055495 9.709729 1.934187 39 H 5.274206 3.558435 4.967589 11.522075 2.707974 40 H 7.583499 6.073430 5.796763 15.061157 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398841 3.228127 2.151990 12.861076 4.013758 43 H 3.358569 7.331849 8.682588 7.747656 5.836285 44 H 7.091824 2.103190 2.149761 11.860810 4.960892 45 H 4.107134 8.280595 9.906141 5.634145 7.129233 46 H 2.447839 5.758849 7.916726 5.654756 4.827013 47 H 5.844702 9.673915 11.445799 3.492344 8.914519 48 H 4.843759 7.645902 9.794916 3.495262 7.227386 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940441 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702773 8.342750 6.607160 4.731103 27 C 5.219849 5.814750 7.061231 5.377004 4.120818 28 C 7.362438 7.829572 9.446206 7.682286 5.978375 29 C 6.582190 7.081393 8.331005 6.648932 5.506440 30 C 7.544770 8.000491 9.446837 7.705909 6.308196 31 C 8.919256 9.322064 10.745926 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358563 6.879933 8.610868 6.914349 4.862319 46 H 4.565769 5.215263 6.215242 4.616276 3.711687 47 H 8.302442 8.732157 10.430349 8.657494 6.875673 48 H 7.044967 7.512967 8.580095 6.978022 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903514 4.348005 7.244142 5.577247 5.081563 26 C 9.130875 9.162278 2.511289 10.496552 10.527540 27 C 8.118191 7.584793 2.481637 9.420197 8.956448 28 C 10.326409 10.156626 3.780551 11.684690 11.534945 29 C 9.439078 8.753264 3.761651 10.724061 10.114599 30 C 10.470788 9.979488 4.273669 11.794276 11.353724 31 C 11.816169 11.197161 5.702636 13.125255 12.561725 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749788 34 H 2.893081 4.125304 4.782725 4.170701 5.120300 35 H 4.560349 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389422 5.367628 43 H 7.578422 8.339427 2.219836 8.919567 9.591037 44 H 5.790819 4.899517 7.948316 6.361014 5.539908 45 H 9.254432 9.554123 2.745159 10.622526 10.893517 46 H 7.355424 6.624980 2.668190 8.612502 7.985077 47 H 11.257832 11.186762 4.656491 12.624892 12.563837 48 H 9.778561 8.835381 4.629256 11.008889 10.163588 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805595 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631429 7.930232 0.000000 26 C 8.856876 3.029355 11.108788 1.403345 9.055438 27 C 7.956454 3.776031 9.766148 1.402929 7.724530 28 C 9.889612 4.412638 12.213303 2.425529 9.874063 29 C 9.089047 4.958490 11.000641 2.426026 8.664391 30 C 9.999946 5.220287 12.170217 2.803607 9.700678 31 C 11.223495 6.625641 13.440798 4.232594 10.773627 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641716 3.870379 34 H 2.648002 4.605605 5.111624 6.043721 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522057 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619078 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166383 8.195489 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483086 6.222860 8.493047 1.081409 45 H 9.018835 2.733369 11.352796 2.164893 9.444831 46 H 7.345056 4.039229 8.860550 2.146571 7.005616 47 H 10.746956 5.073335 13.203909 3.408825 10.792039 48 H 9.408196 5.900115 11.153548 3.409494 8.755258 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726187 4.945056 6.825795 6.182897 7.027901 34 H 7.074100 6.498786 8.292020 7.805575 8.620825 35 H 6.231104 4.685986 7.171664 5.872411 7.023132 36 H 7.688610 6.364362 8.747761 7.604492 8.716475 37 H 6.514684 5.552902 7.612935 6.804256 7.744572 38 H 6.945523 5.268788 7.798538 6.343969 7.541466 39 H 8.815686 7.029230 9.702187 8.105276 9.391210 40 H 11.151695 10.242964 12.388790 11.574245 12.588356 41 H 11.226537 9.500003 12.161285 10.580470 11.872502 42 H 9.177985 8.508233 10.291302 9.696867 10.532883 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617018 8.136658 10.323278 8.954068 10.023365 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344784 3.257870 0.000000 34 H 9.981579 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309261 4.529279 4.583337 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802741 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666349 5.387864 5.922140 44 H 10.998670 6.969315 4.764617 5.189277 7.117450 45 H 4.581838 6.841828 5.922680 7.089256 6.698157 46 H 4.598652 5.572172 4.465176 5.997064 3.825566 47 H 2.674798 8.955086 7.710589 9.129082 8.192167 48 H 2.675887 8.048519 6.678393 8.332650 6.087614 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816084 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143749 45 H 8.000844 6.729489 7.468060 9.319551 11.188584 46 H 5.531487 4.937794 4.364785 6.013024 9.487896 47 H 9.734446 8.528151 8.826488 10.758994 13.290940 48 H 7.849072 7.215552 6.434510 8.081296 11.917106 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606893 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664046 9.217037 2.261046 10.089196 0.000000 46 H 8.481992 7.961288 4.792174 7.392927 4.297025 47 H 13.211951 11.101059 4.708317 11.248205 2.453833 48 H 10.525196 10.105708 6.344599 8.925491 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797599234 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2877 217. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1905. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000480 -0.000002381 -0.000001634 2 9 0.000000328 -0.000001746 -0.000000345 3 9 -0.000000199 0.000001084 0.000000229 4 8 -0.000000217 0.000001120 0.000000477 5 7 0.000000026 -0.000000744 0.000002372 6 7 0.000000065 -0.000000196 -0.000001127 7 7 -0.000000122 0.000000320 0.000002870 8 7 0.000000022 -0.000000840 0.000004180 9 7 -0.000000316 0.000001783 -0.000000465 10 6 -0.000000014 0.000000061 0.000000133 11 6 0.000000095 -0.000000295 -0.000001229 12 6 0.000000154 -0.000001020 0.000001063 13 6 -0.000000060 0.000000332 0.000000166 14 6 -0.000000075 0.000000820 -0.000002126 15 6 0.000000205 -0.000000810 -0.000001285 16 6 0.000000096 -0.000000579 -0.000000076 17 6 -0.000000292 0.000001514 0.000000420 18 6 0.000000192 -0.000000922 -0.000001282 19 6 0.000000067 -0.000000353 -0.000000066 20 6 -0.000000339 0.000001786 0.000000457 21 6 0.000000116 -0.000001331 0.000003069 22 6 0.000000439 -0.000002145 -0.000001528 23 6 -0.000000160 0.000000842 0.000000208 24 6 0.000000118 -0.000000359 -0.000001093 25 6 -0.000000187 0.000000242 0.000004012 26 6 0.000000231 -0.000001022 -0.000001330 27 6 -0.000000134 0.000000874 -0.000000717 28 6 0.000000119 -0.000000477 -0.000001167 29 6 -0.000000228 0.000001432 -0.000000548 30 6 -0.000000113 0.000000759 -0.000000778 31 6 -0.000000221 0.000001325 -0.000000604 32 1 0.000000232 -0.000001019 -0.000001522 33 1 0.000000172 -0.000001102 0.000001095 34 1 0.000000310 -0.000001873 0.000000776 35 1 -0.000000221 0.000001548 -0.000001850 36 1 -0.000000145 0.000001189 -0.000002108 37 1 0.000000005 0.000000533 -0.000003084 38 1 -0.000000263 0.000001189 0.000001398 39 1 -0.000000422 0.000002237 0.000000608 40 1 0.000000207 -0.000001087 -0.000000259 41 1 -0.000000512 0.000002712 0.000000659 42 1 0.000000326 -0.000002247 0.000002784 43 1 0.000000581 -0.000002895 -0.000001690 44 1 -0.000000324 0.000000944 0.000004711 45 1 0.000000413 -0.000001978 -0.000001647 46 1 -0.000000237 0.000001390 -0.000000539 47 1 0.000000227 -0.000001000 -0.000001348 48 1 -0.000000424 0.000002387 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004711 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000053 RMS 0.000000007 Search for a local minimum. Step number 134 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 134 DE= -6.37D-12 DEPred=-1.16D-11 R= 5.50D-01 Trust test= 5.50D-01 RLast= 5.04D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 134 133 132 131 130 129 128 127 126 125 RFO step: Lambda=-4.67891310D-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= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000770 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 -0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 -0.00000 0.00000 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1.09985 0.00000 0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 -0.00000 0.00000 -0.00000 -0.00000 -3.12375 D13 2.11949 -0.00000 0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 0.00000 0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 -0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00695 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98202 -0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 -0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 -0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 0.00000 0.00000 2.16436 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 -0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 0.00000 -0.00000 -0.00000 1.93529 D64 -1.23684 -0.00000 0.00000 -0.00000 -0.00000 -1.23684 D65 -2.16756 -0.00000 0.00000 -0.00000 -0.00000 -2.16756 D66 0.94349 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0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05099 -0.00000 0.00000 -0.00001 -0.00001 -3.05100 D90 0.09120 -0.00000 0.00000 -0.00001 -0.00001 0.09119 D91 0.09485 -0.00000 0.00000 -0.00001 -0.00001 0.09484 D92 -3.04614 -0.00000 0.00000 -0.00001 -0.00001 -3.04616 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00000 -0.00000 -3.13035 D105 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 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=-3.642685D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572121 2 9 0 -3.568668 -1.110800 1.745512 3 9 0 -7.012475 -1.111380 -1.421990 4 8 0 -0.870879 0.268637 -1.268133 5 7 0 -2.116384 2.042197 0.709467 6 7 0 1.546305 -1.023602 0.239127 7 7 0 -1.807985 2.736017 -0.408232 8 7 0 -3.470237 3.763706 0.716473 9 7 0 8.641683 0.969506 -1.663929 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888936 -1.569573 0.262734 12 6 0 -1.426311 0.804077 1.011951 13 6 0 -3.036610 -0.461806 -0.473752 14 6 0 -0.805615 -2.526555 -0.929595 15 6 0 0.475067 -1.390088 0.874457 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517897 -0.263984 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305124 -1.117979 0.185325 20 6 0 -4.850770 -0.476827 -2.109094 21 6 0 -3.108931 2.666765 1.363154 22 6 0 2.400799 -1.320533 2.369777 23 6 0 -5.723942 -0.900680 -1.119205 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650087 3.756352 -0.359962 26 6 0 5.123697 -0.597667 1.256097 27 6 0 4.007711 -0.131802 -0.833840 28 6 0 6.332101 -0.203630 0.705815 29 6 0 5.211391 0.263943 -1.395410 30 6 0 6.383518 0.231316 -0.627075 31 6 0 7.628237 0.638155 -1.199053 32 1 0 -1.532962 -2.012618 1.028639 33 1 0 -0.366517 1.026407 1.160741 34 1 0 -1.844485 0.412597 1.939197 35 1 0 -0.148428 -2.116420 -1.697678 36 1 0 -1.795875 -2.689930 -1.362440 37 1 0 -0.407191 -3.492156 -0.607340 38 1 0 -1.058947 1.225556 -1.330603 39 1 0 -2.811906 0.059116 -2.526913 40 1 0 -5.991244 -1.450705 0.954942 41 1 0 -5.211341 -0.319933 -3.119401 42 1 0 -3.524140 2.297197 2.290482 43 1 0 3.083840 -1.358027 3.206303 44 1 0 -2.663342 4.517494 -1.128032 45 1 0 5.106098 -0.938924 2.285896 46 1 0 3.096002 -0.108560 -1.420103 47 1 0 7.239279 -0.232792 1.299888 48 1 0 5.250656 0.599831 -2.426250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082414 3.622694 6.201602 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799545 7 N 5.939299 4.747275 6.551098 2.775890 1.351201 8 N 7.163225 4.982913 6.394290 4.786526 2.190105 9 N 9.353917 12.846970 15.793711 9.546555 11.068861 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678903 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965229 3.824598 6.104839 4.205183 1.342587 22 C 1.712817 6.005683 10.150417 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195175 6.600196 25 C 7.080878 5.382005 6.622171 4.019268 2.089699 26 C 4.705557 8.721241 12.438759 6.561796 7.725701 27 C 4.975189 8.063064 11.079260 4.914224 6.679267 28 C 6.080284 9.996457 13.543607 7.483477 8.741891 29 C 6.293190 9.425749 12.301021 6.083603 7.828728 30 C 6.768108 10.318742 13.486562 7.282762 8.792836 31 C 8.193124 11.708971 14.746560 8.507426 10.028531 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593844 2.073045 34 H 3.416203 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450530 3.101230 5.175765 37 H 3.818533 4.604530 7.068347 3.846455 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871153 3.451583 6.129382 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696122 44 H 8.014979 6.383930 7.119382 4.613604 3.130920 45 H 4.437184 8.693280 12.674304 7.057874 7.970976 46 H 4.904184 7.446034 10.158098 3.987671 6.027420 47 H 6.780323 10.852704 14.535922 8.521785 9.646378 48 H 7.116509 9.905066 12.422608 6.238920 8.135504 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672062 12.655927 0.000000 10 C 3.229710 2.975672 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427960 3.608926 10.418840 1.547212 13 C 4.671930 3.426351 4.411306 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100156 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689485 12.924715 2.578071 17 C 5.500981 3.711997 4.733752 12.222446 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242116 14.222896 3.868109 20 C 6.836349 4.740658 5.279377 13.577052 3.844191 21 C 6.045946 2.198878 1.323639 12.252381 3.604398 22 C 2.314734 6.472001 7.940527 7.775841 4.816674 23 C 7.397072 5.391267 5.495944 14.497087 4.333354 24 C 2.453501 6.693217 8.587765 5.395767 5.548773 25 C 6.388785 1.323839 1.353296 11.703458 4.126699 26 C 3.743445 7.869667 9.652382 4.833095 6.836877 27 C 2.829326 6.498296 8.573106 4.834835 5.608794 28 C 4.877909 8.726031 10.574767 3.510855 7.935326 29 C 4.214539 7.507150 9.595783 3.512382 6.900798 30 C 5.071859 8.568672 10.553643 2.592162 7.968602 31 C 6.466815 9.698903 11.688218 1.163175 9.285940 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440851 2.159829 34 H 4.055905 3.303034 3.920211 11.101910 2.194045 35 H 2.795995 5.288000 7.172059 9.316122 2.830288 36 H 4.063476 5.509224 6.983894 11.064583 2.767392 37 H 3.259818 6.386861 7.986380 10.144207 3.502097 38 H 3.782870 1.921801 4.055496 9.709732 1.934187 39 H 5.274207 3.558435 4.967589 11.522077 2.707974 40 H 7.583499 6.073429 5.796761 15.061158 4.731064 41 H 7.578961 5.317152 5.866983 13.988829 4.713754 42 H 6.398842 3.228127 2.151990 12.861081 4.013758 43 H 3.358569 7.331849 8.682588 7.747657 5.836284 44 H 7.091826 2.103190 2.149761 11.860818 4.960892 45 H 4.107135 8.280583 9.906126 5.634145 7.129229 46 H 2.447837 5.758870 7.916747 5.654756 4.827020 47 H 5.844702 9.673907 11.445789 3.492344 8.914516 48 H 4.843758 7.645921 9.794937 3.495262 7.227392 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564981 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702768 8.342749 6.607163 4.731104 27 C 5.219848 5.814758 7.061234 5.376999 4.120817 28 C 7.362439 7.829569 9.446205 7.682288 5.978375 29 C 6.582189 7.081400 8.331008 6.648927 5.506440 30 C 7.544770 8.000494 9.446838 7.705908 6.308196 31 C 8.919256 9.322066 10.745927 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358564 6.879924 8.610865 6.914355 4.862320 46 H 4.565768 5.215277 6.215247 4.616267 3.711687 47 H 8.302443 8.732151 10.430347 8.657498 6.875674 48 H 7.044966 7.512978 8.580100 6.978015 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309853 6.818476 4.531537 4.997267 22 C 6.660007 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903512 4.348004 7.244143 5.577245 5.081562 26 C 9.130873 9.162277 2.511289 10.496551 10.527540 27 C 8.118193 7.584796 2.481637 9.420199 8.956450 28 C 10.326408 10.156626 3.780552 11.684689 11.534945 29 C 9.439081 8.753267 3.761651 10.724063 10.114602 30 C 10.470789 9.979490 4.273669 11.794276 11.353725 31 C 11.816170 11.197162 5.702636 13.125256 12.561727 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800970 7.092642 4.389421 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790818 4.899516 7.948318 6.361012 5.539907 45 H 9.254429 9.554121 2.745159 10.622524 10.893516 46 H 7.355428 6.624985 2.668190 8.612505 7.985080 47 H 11.257830 11.186760 4.656492 12.624890 12.563836 48 H 9.778565 8.835385 4.629256 11.008892 10.163591 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631428 7.930234 0.000000 26 C 8.856869 3.029355 11.108787 1.403345 9.055432 27 C 7.956466 3.776031 9.766150 1.402929 7.724544 28 C 9.889607 4.412638 12.213302 2.425529 9.874059 29 C 9.089058 4.958490 11.000643 2.426026 8.664405 30 C 9.999950 5.220288 12.170218 2.803608 9.700683 31 C 11.223499 6.625641 13.440799 4.232594 10.773633 32 H 4.948959 4.213325 4.838797 5.688319 6.037979 33 H 3.201965 3.824648 6.133011 4.641717 3.870379 34 H 2.648002 4.605603 5.111624 6.043721 4.137127 35 H 6.404071 4.865818 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619080 3.143056 39 H 4.692619 7.283769 3.373841 7.427696 4.288522 40 H 5.042611 8.511468 2.162420 9.983786 6.325010 41 H 5.782197 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942562 5.166382 8.195490 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483086 6.222858 8.493050 1.081409 45 H 9.018821 2.733368 11.352795 2.164893 9.444818 46 H 7.345075 4.039230 8.860554 2.146571 7.005639 47 H 10.746947 5.073335 13.203908 3.408825 10.792031 48 H 9.408214 5.900115 11.153552 3.409494 8.755279 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393288 33 H 5.726182 4.945065 6.825791 6.182905 7.027903 34 H 7.074095 6.498793 8.292016 7.805581 8.620827 35 H 6.231107 4.685981 7.171667 5.872406 7.023131 36 H 7.688613 6.364358 8.747763 7.604488 8.716474 37 H 6.514690 5.552895 7.612939 6.804249 7.744570 38 H 6.945520 5.268797 7.798536 6.343977 7.541469 39 H 8.815686 7.029233 9.702187 8.105279 9.391212 40 H 11.151694 10.242966 12.388789 11.574248 12.588356 41 H 11.226537 9.500005 12.161285 10.580473 11.872503 42 H 9.177978 8.508243 10.291297 9.696877 10.532886 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617012 8.136673 10.323275 8.954083 10.023371 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344786 3.257870 0.000000 34 H 9.981581 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253878 4.743353 0.000000 36 H 9.995836 2.499026 4.713879 4.530876 1.776339 37 H 9.054154 2.476453 4.852336 4.878295 1.774386 38 H 8.708015 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583338 3.537612 40 H 13.946086 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802745 4.912387 3.586336 2.548795 6.839655 43 H 6.636524 5.146414 4.666349 5.387863 5.922140 44 H 10.998678 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841830 5.922669 7.089247 6.698164 46 H 4.598652 5.572171 4.465192 5.997075 3.825555 47 H 2.674798 8.955086 7.710582 9.129075 8.192171 48 H 2.675887 8.048518 6.678406 8.332660 6.087606 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185357 4.509750 5.359438 4.681564 43 H 6.816084 5.593360 6.664916 8.344931 9.350635 44 H 7.263222 8.337615 3.667694 4.675048 7.143747 45 H 8.000850 6.729499 7.468054 9.319549 11.188582 46 H 5.531479 4.937780 4.364800 6.013029 9.487899 47 H 9.734450 8.528158 8.826484 10.758993 13.290938 48 H 7.849065 7.215541 6.434522 8.081300 11.917109 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818810 4.166165 9.291841 0.000000 45 H 11.664045 9.217023 2.261044 10.089183 0.000000 46 H 8.481995 7.961306 4.792176 7.392951 4.297025 47 H 13.211951 11.101050 4.708316 11.248196 2.453833 48 H 10.525199 10.105724 6.344600 8.925515 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797170625 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2103. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 3501 3069. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.64D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000002376 -0.000001626 2 9 0.000000339 -0.000001750 -0.000000312 3 9 -0.000000164 0.000001091 0.000000241 4 8 -0.000000215 0.000001095 0.000000479 5 7 0.000000009 -0.000000822 0.000002486 6 7 0.000000051 -0.000000191 -0.000001107 7 7 -0.000000072 0.000000401 0.000002695 8 7 0.000000121 -0.000000951 0.000004175 9 7 -0.000000303 0.000001787 -0.000000471 10 6 0.000000030 0.000000056 0.000000108 11 6 0.000000116 -0.000000303 -0.000001230 12 6 0.000000193 -0.000001088 0.000001049 13 6 -0.000000008 0.000000358 0.000000189 14 6 -0.000000072 0.000000832 -0.000002116 15 6 0.000000222 -0.000000805 -0.000001313 16 6 0.000000052 -0.000000598 -0.000000048 17 6 -0.000000357 0.000001516 0.000000339 18 6 0.000000189 -0.000000924 -0.000001323 19 6 0.000000028 -0.000000348 -0.000000105 20 6 -0.000000346 0.000001776 0.000000488 21 6 -0.000000017 -0.000001165 0.000003064 22 6 0.000000444 -0.000002145 -0.000001515 23 6 -0.000000158 0.000000844 0.000000188 24 6 0.000000135 -0.000000361 -0.000001091 25 6 -0.000000256 0.000000279 0.000004078 26 6 0.000000217 -0.000001036 -0.000001333 27 6 -0.000000147 0.000000878 -0.000000693 28 6 0.000000124 -0.000000484 -0.000001185 29 6 -0.000000219 0.000001448 -0.000000544 30 6 -0.000000097 0.000000762 -0.000000782 31 6 -0.000000247 0.000001320 -0.000000589 32 1 0.000000213 -0.000001021 -0.000001518 33 1 0.000000186 -0.000001088 0.000001095 34 1 0.000000297 -0.000001879 0.000000791 35 1 -0.000000223 0.000001548 -0.000001849 36 1 -0.000000154 0.000001187 -0.000002112 37 1 0.000000005 0.000000534 -0.000003083 38 1 -0.000000273 0.000001202 0.000001418 39 1 -0.000000413 0.000002236 0.000000613 40 1 0.000000213 -0.000001084 -0.000000257 41 1 -0.000000502 0.000002709 0.000000673 42 1 0.000000343 -0.000002267 0.000002776 43 1 0.000000585 -0.000002894 -0.000001683 44 1 -0.000000310 0.000000921 0.000004715 45 1 0.000000413 -0.000001994 -0.000001656 46 1 -0.000000243 0.000001405 -0.000000533 47 1 0.000000230 -0.000001016 -0.000001353 48 1 -0.000000428 0.000002403 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004715 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000210 RMS 0.000000028 Search for a local minimum. Step number 135 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 135 Trust test= 0.00D+00 RLast= 2.54D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 135 134 133 132 131 130 129 128 127 126 RFO step: Lambda=-1.15802934D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004654 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 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0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 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-0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000308 0.000006 NO RMS Displacement 0.000047 0.000004 NO Predicted change in Energy=-1.318833D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720577 2.572131 2 9 0 -3.568669 -1.110786 1.745520 3 9 0 -7.012476 -1.111387 -1.421983 4 8 0 -0.870878 0.268620 -1.268138 5 7 0 -2.116378 2.042201 0.709446 6 7 0 1.546303 -1.023604 0.239134 7 7 0 -1.807976 2.736010 -0.408258 8 7 0 -3.470224 3.763715 0.716437 9 7 0 8.641673 0.969534 -1.663922 10 6 0 -1.557700 -0.217216 -0.142853 11 6 0 -0.888938 -1.569576 0.262746 12 6 0 -1.426308 0.804081 1.011942 13 6 0 -3.036610 -0.461811 -0.473750 14 6 0 -0.805619 -2.526569 -0.929575 15 6 0 0.475066 -1.390089 0.874466 16 6 0 -3.968623 -0.892779 0.471572 17 6 0 -3.517896 -0.264001 -1.770260 18 6 0 2.648260 -0.974211 1.063733 19 6 0 -5.305126 -1.117975 0.185333 20 6 0 -4.850769 -0.476845 -2.109092 21 6 0 -3.108923 2.666777 1.363128 22 6 0 2.400800 -1.320530 2.369783 23 6 0 -5.723943 -0.900687 -1.119199 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650074 3.756349 -0.359997 26 6 0 5.123710 -0.597750 1.256072 27 6 0 4.007691 -0.131715 -0.833810 28 6 0 6.332112 -0.203704 0.705792 29 6 0 5.211369 0.264038 -1.395379 30 6 0 6.383511 0.231330 -0.627070 31 6 0 7.628228 0.638178 -1.199047 32 1 0 -1.532965 -2.012613 1.028655 33 1 0 -0.366513 1.026409 1.160730 34 1 0 -1.844484 0.412611 1.939191 35 1 0 -0.148431 -2.116441 -1.697662 36 1 0 -1.795879 -2.689946 -1.362418 37 1 0 -0.407195 -3.492167 -0.607311 38 1 0 -1.058942 1.225539 -1.330614 39 1 0 -2.811904 0.059091 -2.526915 40 1 0 -5.991246 -1.450693 0.954952 41 1 0 -5.211340 -0.319959 -3.119401 42 1 0 -3.524134 2.297219 2.290458 43 1 0 3.083843 -1.358014 3.206309 44 1 0 -2.663325 4.517485 -1.128074 45 1 0 5.106124 -0.939083 2.285846 46 1 0 3.095970 -0.108412 -1.420052 47 1 0 7.239302 -0.232931 1.299842 48 1 0 5.250621 0.599995 -2.426197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296611 0.000000 5 N 5.082421 3.622696 6.201604 2.933888 0.000000 6 N 2.562503 5.332892 8.718928 3.128014 4.799539 7 N 5.939305 4.747277 6.551101 2.775889 1.351202 8 N 7.163232 4.982917 6.394296 4.786526 2.190105 9 N 9.353916 12.846964 15.793706 9.546547 11.068837 10 C 3.866016 2.899727 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478722 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400748 5.650313 19 C 6.534261 2.334420 2.344899 4.868036 4.519903 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824601 6.104842 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144292 5.871080 23 C 7.495347 3.591094 1.340295 4.994166 5.001905 24 C 3.980067 7.633725 11.135699 5.195171 6.600189 25 C 7.080884 5.382009 6.622177 4.019268 2.089699 26 C 4.705557 8.721251 12.438762 6.561807 7.725736 27 C 4.975188 8.063049 11.079250 4.914198 6.679204 28 C 6.080283 9.996464 13.543609 7.483485 8.741915 29 C 6.293188 9.425733 12.301012 6.083579 7.828667 30 C 6.768106 10.318738 13.486558 7.282755 8.792818 31 C 8.193123 11.708965 14.746556 8.507418 10.028508 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283207 3.894019 7.443749 2.593844 2.073045 34 H 3.416211 2.308909 6.350449 3.354936 2.059554 35 H 4.380740 4.956296 6.942712 2.528821 5.192426 36 H 4.784362 3.910985 5.450530 3.101230 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396416 0.977224 2.438637 39 H 6.468248 4.493885 4.498411 2.322930 3.858823 40 H 6.935519 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871162 3.451585 6.129383 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189218 6.696124 44 H 8.014985 6.383934 7.119389 4.613603 3.130920 45 H 4.437183 8.693300 12.674310 7.057896 7.971049 46 H 4.904182 7.446007 10.158083 3.987620 6.027310 47 H 6.780323 10.852719 14.535928 8.521801 9.646426 48 H 7.116508 9.905042 12.422593 6.238883 8.135409 6 7 8 9 10 6 N 0.000000 7 N 5.079861 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611735 10.672033 12.655892 0.000000 10 C 3.229707 2.975672 4.499327 10.380233 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574084 2.427960 3.608926 10.418823 1.547212 13 C 4.671927 3.426353 4.411308 11.825716 1.535088 14 C 3.025941 5.382493 7.026888 10.100165 2.552972 15 C 1.298271 4.886957 6.492455 8.871568 2.557871 16 C 5.521371 4.314001 4.689488 12.924709 2.578071 17 C 5.500979 3.712000 4.733754 12.222440 2.548138 18 C 1.377212 5.982519 7.746251 6.865802 4.440608 19 C 6.852289 5.237901 5.242121 14.222891 3.868109 20 C 6.836347 4.740661 5.279381 13.577046 3.844191 21 C 6.045940 2.198878 1.323639 12.252353 3.604399 22 C 2.314735 6.472003 7.940530 7.775838 4.816676 23 C 7.397070 5.391270 5.495949 14.497081 4.333354 24 C 2.453501 6.693207 8.587755 5.395767 5.548770 25 C 6.388777 1.323839 1.353296 11.703422 4.126700 26 C 3.743442 7.869702 9.652423 4.833095 6.836888 27 C 2.829330 6.498224 8.573030 4.834835 5.608771 28 C 4.877907 8.726056 10.574796 3.510855 7.935334 29 C 4.214542 7.507080 9.595705 3.512382 6.900777 30 C 5.071859 8.568650 10.553618 2.592162 7.968595 31 C 6.466816 9.698876 11.688187 1.163175 9.285932 32 H 3.329170 4.968881 6.100526 10.939216 2.143943 33 H 2.951399 2.731716 4.162121 9.440833 2.159829 34 H 4.055901 3.303034 3.920211 11.101895 2.194045 35 H 2.795996 5.287999 7.172058 9.316132 2.830287 36 H 4.063477 5.509225 6.983897 11.064592 2.767392 37 H 3.259821 6.386861 7.986381 10.144221 3.502097 38 H 3.782863 1.921799 4.055494 9.709715 1.934187 39 H 5.274204 3.558437 4.967590 11.522070 2.707974 40 H 7.583498 6.073432 5.796766 15.061153 4.731064 41 H 7.578958 5.317154 5.866987 13.988823 4.713754 42 H 6.398837 3.228128 2.151990 12.861055 4.013758 43 H 3.358569 7.331849 8.682589 7.747652 5.836285 44 H 7.091818 2.103190 2.149762 11.860778 4.960893 45 H 4.107128 8.280657 9.906215 5.634146 7.129251 46 H 2.447845 5.758745 7.916619 5.654756 4.826979 47 H 5.844699 9.673958 11.445850 3.492344 8.914531 48 H 4.843763 7.645811 9.794815 3.495262 7.227360 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397034 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564975 7.047592 5.331955 3.584022 25 C 5.644014 3.477888 4.237361 6.572784 6.146236 26 C 6.171149 6.702795 8.342756 6.607143 4.731101 27 C 5.219852 5.814711 7.061217 5.377029 4.120819 28 C 7.362436 7.829588 9.446211 7.682274 5.978374 29 C 6.582193 7.081356 8.330991 6.648955 5.506442 30 C 7.544770 8.000480 9.446832 7.705914 6.308196 31 C 8.919257 9.322051 10.745921 9.012104 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737250 3.781973 3.749276 39 H 3.759330 3.872776 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467097 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948971 5.461809 7.197635 5.796462 3.499176 44 H 6.491159 4.460857 5.035958 7.287604 6.982771 45 H 6.358555 6.879980 8.610881 6.914315 4.862314 46 H 4.565775 5.215193 6.215217 4.616324 3.711691 47 H 8.302438 8.732187 10.430359 8.657472 6.875671 48 H 7.044972 7.512911 8.580075 6.978060 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385239 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768873 4.309854 6.818474 4.531540 4.997269 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918212 7.803905 1.470274 9.269669 9.172500 25 C 4.903516 4.348008 7.244139 5.577250 5.081567 26 C 9.130881 9.162283 2.511288 10.496558 10.527544 27 C 8.118178 7.584780 2.481637 9.420186 8.956438 28 C 10.326414 10.156630 3.780551 11.684694 11.534947 29 C 9.439066 8.753252 3.761651 10.724051 10.114589 30 C 10.470784 9.979484 4.273669 11.794272 11.353720 31 C 11.816165 11.197156 5.702636 13.125251 12.561721 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125304 4.782724 4.170701 5.120300 35 H 4.560349 3.845790 4.092856 5.579794 4.996953 36 H 3.363650 3.002813 5.346057 4.145050 3.845477 37 H 4.539226 4.631411 4.297476 5.500436 5.576097 38 H 4.025094 2.908345 4.931039 5.081360 4.228722 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698920 4.800970 7.092641 4.389423 5.367628 43 H 7.578423 8.339428 2.219835 8.919569 9.591038 44 H 5.790822 4.899520 7.948313 6.361018 5.539913 45 H 9.254445 9.554132 2.745157 10.622536 10.893524 46 H 7.355402 6.624959 2.668191 8.612484 7.985060 47 H 11.257842 11.186769 4.656491 12.624900 12.563843 48 H 9.778542 8.835363 4.629256 11.008873 10.163573 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805588 2.539338 9.806885 0.000000 25 C 2.089705 7.664054 5.631433 7.930223 0.000000 26 C 8.856909 3.029356 11.108791 1.403345 9.055471 27 C 7.956399 3.776028 9.766138 1.402929 7.724466 28 C 9.889635 4.412638 12.213306 2.425529 9.874086 29 C 9.088991 4.958487 11.000632 2.426025 8.664325 30 C 9.999929 5.220286 12.170214 2.803607 9.700657 31 C 11.223474 6.625639 13.440794 4.232593 10.773602 32 H 4.948961 4.213326 4.838797 5.688320 6.037981 33 H 3.201965 3.824651 6.133011 4.641711 3.870378 34 H 2.648003 4.605608 5.111624 6.043717 4.137128 35 H 6.404071 4.865816 5.735766 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395748 6.579454 37 H 7.008178 4.632919 5.936801 5.357814 7.591617 38 H 3.679108 5.669676 5.131058 5.619073 3.143055 39 H 4.692620 7.283769 3.373841 7.427692 4.288524 40 H 5.042614 8.511471 2.162420 9.983784 6.325015 41 H 5.782198 9.438059 2.144950 9.846248 5.548935 42 H 1.081164 6.942568 5.166384 8.195484 3.149278 43 H 7.612266 1.080614 9.823251 2.949015 8.470716 44 H 3.135245 8.483088 6.222864 8.493037 1.081409 45 H 9.018903 2.733372 11.352803 2.164892 9.444901 46 H 7.344961 4.039225 8.860535 2.146571 7.005506 47 H 10.747003 5.073336 13.203915 3.408825 10.792089 48 H 9.408110 5.900111 11.153535 3.409494 8.755155 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140474 8.076870 7.519649 8.393289 33 H 5.726215 4.945008 6.825814 6.182853 7.027888 34 H 7.074122 6.498752 8.292035 7.805542 8.620816 35 H 6.231086 4.686014 7.171652 5.872436 7.023138 36 H 7.688594 6.364385 8.747750 7.604514 8.716480 37 H 6.514657 5.552941 7.612916 6.804292 7.744580 38 H 6.945539 5.268750 7.798549 6.343933 7.541455 39 H 8.815691 7.029217 9.702190 8.105263 9.391206 40 H 11.151701 10.242954 12.388794 11.574236 12.588353 41 H 11.226539 9.499994 12.161287 10.580461 11.872498 42 H 9.178017 8.508182 10.291325 9.696815 10.532868 43 H 2.922753 4.322021 4.258670 5.322870 5.301756 44 H 9.617052 8.136590 10.323302 8.953997 10.023341 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344769 3.257870 0.000000 34 H 9.981568 2.609182 1.779648 0.000000 35 H 8.265166 3.059497 4.253878 4.743353 0.000000 36 H 9.995844 2.499026 4.713880 4.530876 1.776340 37 H 9.054167 2.476454 4.852336 4.878295 1.774386 38 H 8.707999 4.034412 2.593435 3.459704 3.483186 39 H 10.540159 4.309260 4.529279 4.583337 3.537611 40 H 13.946081 4.494158 6.149472 4.651480 6.451207 41 H 13.017692 5.796713 6.603376 6.120598 5.557134 42 H 11.802722 4.912388 3.586337 2.548796 6.839654 43 H 6.636519 5.146416 4.666350 5.387866 5.922140 44 H 10.998642 6.969317 4.764617 5.189278 7.117450 45 H 4.581839 6.841820 5.922736 7.089301 6.698123 46 H 4.598653 5.572180 4.465092 5.997004 3.825622 47 H 2.674798 8.955082 7.710624 9.129111 8.192145 48 H 2.675887 8.048525 6.678329 8.332601 6.087655 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153659 4.698823 2.421696 0.000000 40 H 4.950460 6.147349 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778151 2.500402 4.299670 42 H 6.418893 7.185358 4.509748 5.359437 4.681566 43 H 6.816084 5.593358 6.664914 8.344931 9.350638 44 H 7.263225 8.337616 3.667693 4.675051 7.143753 45 H 8.000812 6.729434 7.468093 9.319559 11.188594 46 H 5.531530 4.937865 4.364713 6.013001 9.487880 47 H 9.734426 8.528117 8.826511 10.759001 13.290948 48 H 7.849108 7.215609 6.434454 8.081277 11.917091 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818816 4.166165 9.291840 0.000000 45 H 11.664050 9.217105 2.261056 10.089267 0.000000 46 H 8.481977 7.961201 4.792168 7.392811 4.297024 47 H 13.211956 11.101105 4.708319 11.248256 2.453835 48 H 10.525183 10.105629 6.344592 8.925379 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800206573 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 546. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2313 1077. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 546. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2505 993. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000496 -0.000002436 -0.000001675 2 9 0.000000312 -0.000001729 -0.000000416 3 9 -0.000000254 0.000001071 0.000000208 4 8 -0.000000155 0.000001144 0.000000437 5 7 0.000000086 -0.000000739 0.000002222 6 7 0.000000129 -0.000000256 -0.000001161 7 7 -0.000000112 0.000000203 0.000003140 8 7 -0.000000131 -0.000000638 0.000004133 9 7 -0.000000317 0.000001797 -0.000000461 10 6 -0.000000098 0.000000053 0.000000222 11 6 0.000000025 -0.000000278 -0.000001218 12 6 0.000000095 -0.000000937 0.000001094 13 6 -0.000000152 0.000000275 0.000000111 14 6 -0.000000085 0.000000780 -0.000002157 15 6 0.000000153 -0.000000748 -0.000001193 16 6 0.000000142 -0.000000560 -0.000000088 17 6 -0.000000190 0.000001510 0.000000543 18 6 0.000000174 -0.000000909 -0.000001186 19 6 0.000000163 -0.000000356 0.000000007 20 6 -0.000000351 0.000001802 0.000000408 21 6 0.000000335 -0.000001461 0.000002977 22 6 0.000000440 -0.000002125 -0.000001567 23 6 -0.000000164 0.000000851 0.000000233 24 6 0.000000059 -0.000000358 -0.000001089 25 6 -0.000000207 0.000000142 0.000004049 26 6 0.000000318 -0.000001007 -0.000001307 27 6 -0.000000100 0.000000899 -0.000000850 28 6 0.000000106 -0.000000467 -0.000001163 29 6 -0.000000218 0.000001403 -0.000000511 30 6 -0.000000094 0.000000790 -0.000000808 31 6 -0.000000291 0.000001270 -0.000000583 32 1 0.000000283 -0.000001005 -0.000001526 33 1 0.000000139 -0.000001131 0.000001089 34 1 0.000000322 -0.000001840 0.000000757 35 1 -0.000000211 0.000001552 -0.000001865 36 1 -0.000000125 0.000001196 -0.000002095 37 1 -0.000000001 0.000000529 -0.000003088 38 1 -0.000000266 0.000001217 0.000001311 39 1 -0.000000426 0.000002240 0.000000602 40 1 0.000000197 -0.000001093 -0.000000252 41 1 -0.000000530 0.000002717 0.000000624 42 1 0.000000297 -0.000002216 0.000002829 43 1 0.000000576 -0.000002896 -0.000001709 44 1 -0.000000337 0.000000957 0.000004718 45 1 0.000000418 -0.000001971 -0.000001620 46 1 -0.000000216 0.000001377 -0.000000538 47 1 0.000000209 -0.000000995 -0.000001329 48 1 -0.000000440 0.000002377 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004718 RMS 0.000001282 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 0.000000039 Search for a local minimum. Step number 136 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 136 DE= 3.73D-11 DEPred=-1.32D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 1.57D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 ITU= 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 136 135 134 133 132 131 130 129 128 127 RFO step: Lambda=-2.19564728D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43344 0.56656 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000172 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.519687D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572125 2 9 0 -3.568668 -1.110793 1.745515 3 9 0 -7.012476 -1.111382 -1.421986 4 8 0 -0.870879 0.268629 -1.268136 5 7 0 -2.116381 2.042199 0.709457 6 7 0 1.546304 -1.023603 0.239130 7 7 0 -1.807981 2.736013 -0.408244 8 7 0 -3.470231 3.763710 0.716457 9 7 0 8.641679 0.969519 -1.663925 10 6 0 -1.557701 -0.217213 -0.142854 11 6 0 -0.888937 -1.569575 0.262739 12 6 0 -1.426309 0.804079 1.011947 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526562 -0.929587 15 6 0 0.475066 -1.390089 0.874461 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263992 -1.770260 18 6 0 2.648261 -0.974211 1.063730 19 6 0 -5.305125 -1.117976 0.185329 20 6 0 -4.850770 -0.476835 -2.109093 21 6 0 -3.108926 2.666770 1.363143 22 6 0 2.400800 -1.320533 2.369779 23 6 0 -5.723943 -0.900682 -1.119201 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650082 3.756350 -0.359977 26 6 0 5.123702 -0.597703 1.256086 27 6 0 4.007702 -0.131763 -0.833827 28 6 0 6.332106 -0.203662 0.705805 29 6 0 5.211381 0.263985 -1.395396 30 6 0 6.383515 0.231323 -0.627072 31 6 0 7.628233 0.638166 -1.199050 32 1 0 -1.532964 -2.012616 1.028646 33 1 0 -0.366515 1.026408 1.160735 34 1 0 -1.844484 0.412603 1.939194 35 1 0 -0.148429 -2.116430 -1.697671 36 1 0 -1.795877 -2.689937 -1.362431 37 1 0 -0.407194 -3.492161 -0.607328 38 1 0 -1.058946 1.225548 -1.330609 39 1 0 -2.811906 0.059104 -2.526914 40 1 0 -5.991245 -1.450698 0.954947 41 1 0 -5.211341 -0.319945 -3.119400 42 1 0 -3.524136 2.297207 2.290472 43 1 0 3.083841 -1.358023 3.206305 44 1 0 -2.663336 4.517489 -1.128051 45 1 0 5.106109 -0.938994 2.285875 46 1 0 3.095988 -0.108495 -1.420081 47 1 0 7.239289 -0.232853 1.299868 48 1 0 5.250641 0.599904 -2.426226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082418 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939303 4.747275 6.551099 2.775889 1.351201 8 N 7.163229 4.982913 6.394291 4.786526 2.190105 9 N 9.353917 12.846967 15.793709 9.546552 11.068850 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918365 14 C 3.914634 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737842 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965234 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195173 6.600192 25 C 7.080882 5.382005 6.622172 4.019268 2.089699 26 C 4.705557 8.721245 12.438761 6.561801 7.725716 27 C 4.975189 8.063057 11.079256 4.914213 6.679239 28 C 6.080284 9.996460 13.543608 7.483481 8.741901 29 C 6.293189 9.425742 12.301018 6.083593 7.828700 30 C 6.768107 10.318740 13.486561 7.282759 8.792827 31 C 8.193123 11.708968 14.746559 8.507422 10.028520 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283205 3.894019 7.443749 2.593844 2.073045 34 H 3.416206 2.308908 6.350449 3.354937 2.059554 35 H 4.380741 4.956297 6.942713 2.528822 5.192427 36 H 4.784363 3.910986 5.450531 3.101229 5.175766 37 H 3.818530 4.604531 7.068347 3.846454 5.940066 38 H 5.212961 4.606488 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871157 3.451582 6.129383 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189219 6.696123 44 H 8.014983 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693288 12.674307 7.057884 7.971008 46 H 4.904183 7.446022 10.158092 3.987648 6.027371 47 H 6.780323 10.852710 14.535925 8.521792 9.646398 48 H 7.116509 9.905055 12.422602 6.238904 8.135462 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672049 12.655911 0.000000 10 C 3.229709 2.975672 4.499326 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427960 3.608926 10.418831 1.547212 13 C 4.671929 3.426351 4.411307 11.825720 1.535088 14 C 3.025941 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.313999 4.689485 12.924712 2.578071 17 C 5.500980 3.711998 4.733753 12.222444 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440608 19 C 6.852290 5.237898 5.242117 14.222894 3.868109 20 C 6.836348 4.740659 5.279379 13.577050 3.844191 21 C 6.045943 2.198878 1.323639 12.252368 3.604398 22 C 2.314734 6.472003 7.940529 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693213 8.587760 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703442 4.126699 26 C 3.743444 7.869682 9.652399 4.833095 6.836882 27 C 2.829328 6.498264 8.573073 4.834835 5.608784 28 C 4.877908 8.726042 10.574779 3.510855 7.935329 29 C 4.214540 7.507119 9.595748 3.512382 6.900789 30 C 5.071859 8.568662 10.553632 2.592162 7.968598 31 C 6.466815 9.698891 11.688204 1.163175 9.285936 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440842 2.159829 34 H 4.055902 3.303034 3.920211 11.101902 2.194045 35 H 2.795996 5.288000 7.172059 9.316127 2.830288 36 H 4.063476 5.509224 6.983895 11.064587 2.767392 37 H 3.259820 6.386861 7.986380 10.144214 3.502097 38 H 3.782867 1.921801 4.055495 9.709725 1.934187 39 H 5.274206 3.558436 4.967590 11.522074 2.707974 40 H 7.583498 6.073429 5.796761 15.061155 4.731064 41 H 7.578960 5.317152 5.866984 13.988827 4.713754 42 H 6.398839 3.228127 2.151990 12.861068 4.013758 43 H 3.358569 7.331850 8.682589 7.747654 5.836285 44 H 7.091823 2.103190 2.149762 11.860801 4.960892 45 H 4.107132 8.280616 9.906165 5.634145 7.129239 46 H 2.447841 5.758815 7.916691 5.654756 4.827002 47 H 5.844701 9.673930 11.445816 3.492344 8.914523 48 H 4.843760 7.645872 9.794883 3.495262 7.227378 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583061 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702779 8.342752 6.607154 4.731102 27 C 5.219850 5.814737 7.061227 5.377013 4.120818 28 C 7.362437 7.829576 9.446207 7.682282 5.978375 29 C 6.582191 7.081380 8.331001 6.648940 5.506441 30 C 7.544770 8.000487 9.446836 7.705911 6.308196 31 C 8.919256 9.322059 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358560 6.879948 8.610872 6.914338 4.862317 46 H 4.565771 5.215239 6.215234 4.616292 3.711689 47 H 8.302441 8.732166 10.430352 8.657487 6.875672 48 H 7.044969 7.512948 8.580089 6.978035 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309853 6.818474 4.531538 4.997268 22 C 6.660008 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172502 25 C 4.903513 4.348005 7.244141 5.577246 5.081564 26 C 9.130876 9.162280 2.511288 10.496554 10.527542 27 C 8.118187 7.584789 2.481637 9.420193 8.956445 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439075 8.753261 3.761651 10.724058 10.114597 30 C 10.470786 9.979488 4.273669 11.794274 11.353724 31 C 11.816168 11.197160 5.702636 13.125254 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389421 5.367628 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790818 4.899517 7.948316 6.361013 5.539908 45 H 9.254436 9.554126 2.745158 10.622529 10.893520 46 H 7.355417 6.624974 2.668190 8.612496 7.985072 47 H 11.257835 11.186765 4.656491 12.624894 12.563840 48 H 9.778555 8.835376 4.629256 11.008884 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805592 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631429 7.930230 0.000000 26 C 8.856886 3.029355 11.108789 1.403345 9.055449 27 C 7.956436 3.776030 9.766145 1.402929 7.724510 28 C 9.889619 4.412638 12.213304 2.425529 9.874071 29 C 9.089028 4.958489 11.000638 2.426025 8.664370 30 C 9.999940 5.220287 12.170216 2.803607 9.700672 31 C 11.223487 6.625640 13.440797 4.232593 10.773620 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641714 3.870379 34 H 2.648003 4.605605 5.111624 6.043718 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288523 40 H 5.042612 8.511469 2.162420 9.983785 6.325010 41 H 5.782198 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166383 8.195486 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470718 44 H 3.135245 8.483088 6.222859 8.493045 1.081409 45 H 9.018857 2.733370 11.352798 2.164892 9.444855 46 H 7.345025 4.039228 8.860546 2.146571 7.005581 47 H 10.746971 5.073336 13.203911 3.408825 10.792056 48 H 9.408168 5.900114 11.153545 3.409494 8.755225 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076872 7.519646 8.393289 33 H 5.726195 4.945039 6.825800 6.182881 7.027896 34 H 7.074106 6.498774 8.292023 7.805563 8.620821 35 H 6.231098 4.685995 7.171660 5.872420 7.023134 36 H 7.688605 6.364370 8.747758 7.604499 8.716477 37 H 6.514676 5.552916 7.612930 6.804269 7.744575 38 H 6.945529 5.268777 7.798543 6.343958 7.541464 39 H 8.815688 7.029226 9.702188 8.105272 9.391210 40 H 11.151697 10.242961 12.388791 11.574243 12.588354 41 H 11.226538 9.500001 12.161287 10.580468 11.872502 42 H 9.177994 8.508215 10.291308 9.696849 10.532877 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617030 8.136637 10.323288 8.954046 10.023359 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344778 3.257870 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499027 4.713879 4.530876 1.776339 37 H 9.054160 2.476453 4.852336 4.878295 1.774386 38 H 8.708008 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451208 41 H 13.017696 5.796713 6.603376 6.120599 5.557135 42 H 11.802734 4.912387 3.586337 2.548796 6.839655 43 H 6.636522 5.146414 4.666350 5.387864 5.922140 44 H 10.998663 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841825 5.922698 7.089269 6.698146 46 H 4.598652 5.572175 4.465147 5.997043 3.825585 47 H 2.674798 8.955084 7.710599 9.129090 8.192160 48 H 2.675887 8.048521 6.678371 8.332633 6.087628 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681564 43 H 6.816083 5.593359 6.664917 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143747 45 H 8.000834 6.729471 7.468072 9.319554 11.188587 46 H 5.531502 4.937818 4.364762 6.013017 9.487891 47 H 9.734440 8.528141 8.826497 10.758997 13.290942 48 H 7.849084 7.215572 6.434492 8.081291 11.917101 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664047 9.217058 2.261049 10.089221 0.000000 46 H 8.481988 7.961259 4.792172 7.392890 4.297025 47 H 13.211953 11.101073 4.708317 11.248223 2.453834 48 H 10.525193 10.105681 6.344597 8.925456 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798700489 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3159. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3583 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1628. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000469 -0.000002370 -0.000001636 2 9 0.000000325 -0.000001745 -0.000000349 3 9 -0.000000226 0.000001080 0.000000222 4 8 -0.000000237 0.000001164 0.000000489 5 7 0.000000117 -0.000000651 0.000002169 6 7 0.000000062 -0.000000202 -0.000001083 7 7 -0.000000273 0.000000263 0.000003098 8 7 -0.000000123 -0.000000629 0.000004152 9 7 -0.000000349 0.000001776 -0.000000450 10 6 -0.000000030 0.000000081 0.000000166 11 6 0.000000098 -0.000000281 -0.000001204 12 6 0.000000122 -0.000000939 0.000001082 13 6 -0.000000083 0.000000312 0.000000140 14 6 -0.000000081 0.000000819 -0.000002120 15 6 0.000000187 -0.000000823 -0.000001321 16 6 0.000000160 -0.000000560 -0.000000111 17 6 -0.000000268 0.000001510 0.000000467 18 6 0.000000262 -0.000000905 -0.000001276 19 6 0.000000050 -0.000000359 -0.000000056 20 6 -0.000000322 0.000001792 0.000000444 21 6 0.000000271 -0.000001577 0.000003117 22 6 0.000000451 -0.000002142 -0.000001582 23 6 -0.000000150 0.000000846 0.000000206 24 6 0.000000085 -0.000000363 -0.000001109 25 6 -0.000000010 0.000000138 0.000003899 26 6 0.000000142 -0.000001047 -0.000001356 27 6 -0.000000171 0.000000855 -0.000000629 28 6 0.000000107 -0.000000558 -0.000000981 29 6 -0.000000442 0.000001442 -0.000000638 30 6 -0.000000216 0.000000722 -0.000000714 31 6 0.000000121 0.000001434 -0.000000762 32 1 0.000000243 -0.000001019 -0.000001533 33 1 0.000000131 -0.000001119 0.000001094 34 1 0.000000325 -0.000001870 0.000000764 35 1 -0.000000220 0.000001546 -0.000001856 36 1 -0.000000142 0.000001186 -0.000002110 37 1 0.000000007 0.000000526 -0.000003089 38 1 -0.000000247 0.000001148 0.000001387 39 1 -0.000000437 0.000002230 0.000000613 40 1 0.000000201 -0.000001088 -0.000000250 41 1 -0.000000515 0.000002710 0.000000660 42 1 0.000000283 -0.000002243 0.000002840 43 1 0.000000580 -0.000002895 -0.000001690 44 1 -0.000000348 0.000000975 0.000004713 45 1 0.000000430 -0.000001996 -0.000001658 46 1 -0.000000213 0.000001415 -0.000000533 47 1 0.000000273 -0.000001014 -0.000001353 48 1 -0.000000400 0.000002427 -0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004713 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000344 RMS 0.000000043 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= -2.05D-11 DEPred=-1.52D-11 R= 1.35D+00 Trust test= 1.35D+00 RLast= 8.87D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 ITU= 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 137 136 135 134 133 132 131 130 129 128 RFO step: Lambda=-2.57413864D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48320 0.51680 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001390 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 -0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 -0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 -0.00000 -0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09704 0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 -0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 -0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 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0.00544 D25 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 -0.00000 -0.00000 0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 -0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 -0.00000 -0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 0.00000 0.00000 -0.00000 -0.00000 -2.98202 D33 -2.98591 0.00000 -0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81757 -0.00000 -0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 0.00000 -0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 -0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 -0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 -0.00000 -0.00000 0.00000 -0.00000 1.16051 D40 -0.92406 0.00000 -0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 -0.00000 0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 -0.00000 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0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 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=-9.957720D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720581 2.572128 2 9 0 -3.568669 -1.110788 1.745518 3 9 0 -7.012476 -1.111385 -1.421984 4 8 0 -0.870878 0.268624 -1.268137 5 7 0 -2.116379 2.042200 0.709452 6 7 0 1.546303 -1.023603 0.239133 7 7 0 -1.807979 2.736011 -0.408252 8 7 0 -3.470227 3.763713 0.716446 9 7 0 8.641676 0.969528 -1.663923 10 6 0 -1.557701 -0.217215 -0.142853 11 6 0 -0.888938 -1.569575 0.262743 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036610 -0.461810 -0.473751 14 6 0 -0.805618 -2.526565 -0.929581 15 6 0 0.475066 -1.390089 0.874464 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517896 -0.263997 -1.770260 18 6 0 2.648261 -0.974211 1.063732 19 6 0 -5.305125 -1.117975 0.185331 20 6 0 -4.850770 -0.476840 -2.109092 21 6 0 -3.108924 2.666774 1.363135 22 6 0 2.400800 -1.320532 2.369781 23 6 0 -5.723943 -0.900685 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650078 3.756349 -0.359988 26 6 0 5.123706 -0.597728 1.256079 27 6 0 4.007696 -0.131738 -0.833818 28 6 0 6.332109 -0.203684 0.705798 29 6 0 5.211375 0.264013 -1.395387 30 6 0 6.383513 0.231327 -0.627070 31 6 0 7.628231 0.638172 -1.199048 32 1 0 -1.532964 -2.012614 1.028651 33 1 0 -0.366514 1.026409 1.160733 34 1 0 -1.844484 0.412608 1.939192 35 1 0 -0.148430 -2.116436 -1.697666 36 1 0 -1.795878 -2.689941 -1.362424 37 1 0 -0.407195 -3.492164 -0.607319 38 1 0 -1.058944 1.225543 -1.330613 39 1 0 -2.811905 0.059097 -2.526914 40 1 0 -5.991245 -1.450696 0.954950 41 1 0 -5.211341 -0.319953 -3.119401 42 1 0 -3.524135 2.297214 2.290465 43 1 0 3.083842 -1.358020 3.206307 44 1 0 -2.663331 4.517486 -1.128064 45 1 0 5.106117 -0.939042 2.285860 46 1 0 3.095978 -0.108450 -1.420065 47 1 0 7.239296 -0.232895 1.299855 48 1 0 5.250630 0.599952 -2.426210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082421 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799540 7 N 5.939305 4.747275 6.551100 2.775889 1.351201 8 N 7.163232 4.982915 6.394294 4.786526 2.190105 9 N 9.353916 12.846965 15.793708 9.546549 11.068843 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824600 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144292 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135700 5.195172 6.600190 25 C 7.080885 5.382006 6.622174 4.019267 2.089699 26 C 4.705557 8.721248 12.438761 6.561804 7.725727 27 C 4.975188 8.063052 11.079253 4.914205 6.679220 28 C 6.080283 9.996462 13.543608 7.483483 8.741908 29 C 6.293189 9.425737 12.301014 6.083586 7.828682 30 C 6.768106 10.318739 13.486560 7.282757 8.792822 31 C 8.193123 11.708966 14.746557 8.507420 10.028514 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942712 2.528821 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871161 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014986 6.383932 7.119385 4.613603 3.130920 45 H 4.437183 8.693294 12.674309 7.057890 7.971029 46 H 4.904183 7.446014 10.158087 3.987633 6.027339 47 H 6.780323 10.852714 14.535926 8.521797 9.646413 48 H 7.116508 9.905048 12.422597 6.238892 8.135434 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611735 10.672041 12.655901 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574085 2.427959 3.608926 10.418827 1.547212 13 C 4.671928 3.426352 4.411307 11.825718 1.535088 14 C 3.025941 5.382492 7.026887 10.100163 2.552973 15 C 1.298271 4.886957 6.492456 8.871568 2.557872 16 C 5.521372 4.314000 4.689487 12.924711 2.578071 17 C 5.500979 3.711999 4.733754 12.222442 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852289 5.237899 5.242119 14.222892 3.868109 20 C 6.836348 4.740659 5.279380 13.577048 3.844191 21 C 6.045941 2.198878 1.323639 12.252360 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397070 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693210 8.587758 5.395767 5.548771 25 C 6.388779 1.323839 1.353296 11.703432 4.126699 26 C 3.743443 7.869693 9.652412 4.833095 6.836885 27 C 2.829329 6.498243 8.573050 4.834835 5.608777 28 C 4.877907 8.726050 10.574789 3.510856 7.935332 29 C 4.214541 7.507099 9.595725 3.512382 6.900783 30 C 5.071859 8.568656 10.553625 2.592162 7.968597 31 C 6.466816 9.698883 11.688195 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440837 2.159829 34 H 4.055902 3.303034 3.920211 11.101898 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983895 11.064590 2.767392 37 H 3.259821 6.386861 7.986380 10.144219 3.502097 38 H 3.782866 1.921800 4.055495 9.709720 1.934187 39 H 5.274204 3.558436 4.967590 11.522072 2.707974 40 H 7.583498 6.073430 5.796764 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398838 3.228127 2.151990 12.861061 4.013758 43 H 3.358569 7.331851 8.682591 7.747653 5.836286 44 H 7.091820 2.103190 2.149762 11.860790 4.960892 45 H 4.107130 8.280638 9.906192 5.634146 7.129245 46 H 2.447843 5.758778 7.916653 5.654756 4.826990 47 H 5.844700 9.673945 11.445834 3.492344 8.914527 48 H 4.843761 7.645840 9.794847 3.495262 7.227368 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702788 8.342754 6.607148 4.731102 27 C 5.219851 5.814723 7.061221 5.377022 4.120819 28 C 7.362437 7.829583 9.446209 7.682278 5.978374 29 C 6.582192 7.081367 8.330996 6.648948 5.506441 30 C 7.544770 8.000484 9.446834 7.705913 6.308196 31 C 8.919257 9.322055 10.745923 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737250 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358557 6.879965 8.610877 6.914325 4.862316 46 H 4.565773 5.215215 6.215225 4.616309 3.711690 47 H 8.302439 8.732177 10.430356 8.657479 6.875672 48 H 7.044971 7.512929 8.580081 6.978048 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997269 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244140 5.577248 5.081565 26 C 9.130879 9.162281 2.511288 10.496556 10.527543 27 C 8.118182 7.584785 2.481637 9.420189 8.956441 28 C 10.326412 10.156629 3.780551 11.684692 11.534947 29 C 9.439070 8.753256 3.761651 10.724054 10.114593 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125304 4.782724 4.170701 5.120301 35 H 4.560350 3.845790 4.092856 5.579795 4.996953 36 H 3.363650 3.002812 5.346057 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539910 45 H 9.254441 9.554130 2.745158 10.622532 10.893522 46 H 7.355409 6.624966 2.668191 8.612490 7.985066 47 H 11.257839 11.186767 4.656491 12.624897 12.563842 48 H 9.778548 8.835369 4.629256 11.008878 10.163579 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631431 7.930226 0.000000 26 C 8.856898 3.029356 11.108790 1.403345 9.055461 27 C 7.956416 3.776029 9.766141 1.402929 7.724486 28 C 9.889627 4.412638 12.213305 2.425529 9.874080 29 C 9.089008 4.958488 11.000635 2.426025 8.664346 30 C 9.999934 5.220286 12.170215 2.803607 9.700664 31 C 11.223480 6.625639 13.440796 4.232593 10.773610 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641712 3.870379 34 H 2.648003 4.605607 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735766 4.895353 6.522057 36 H 6.152005 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357814 7.591617 38 H 3.679109 5.669678 5.131057 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427693 4.288523 40 H 5.042613 8.511470 2.162420 9.983784 6.325012 41 H 5.782199 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942567 5.166385 8.195485 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222861 8.493041 1.081409 45 H 9.018881 2.733371 11.352801 2.164892 9.444880 46 H 7.344991 4.039227 8.860540 2.146571 7.005541 47 H 10.746988 5.073336 13.203913 3.408825 10.792074 48 H 9.408137 5.900112 11.153539 3.409494 8.755187 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726206 4.945023 6.825807 6.182866 7.027892 34 H 7.074115 6.498762 8.292029 7.805552 8.620818 35 H 6.231092 4.686005 7.171656 5.872428 7.023136 36 H 7.688599 6.364378 8.747754 7.604507 8.716478 37 H 6.514667 5.552930 7.612923 6.804281 7.744578 38 H 6.945535 5.268763 7.798547 6.343945 7.541460 39 H 8.815690 7.029221 9.702189 8.105267 9.391208 40 H 11.151699 10.242957 12.388792 11.574239 12.588353 41 H 11.226539 9.499997 12.161287 10.580465 11.872500 42 H 9.178006 8.508197 10.291317 9.696831 10.532872 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617042 8.136612 10.323296 8.954020 10.023350 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344773 3.257870 0.000000 34 H 9.981571 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530876 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494158 6.149471 4.651480 6.451207 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802728 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666351 5.387866 5.922139 44 H 10.998653 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841822 5.922718 7.089287 6.698134 46 H 4.598653 5.572178 4.465118 5.997023 3.825605 47 H 2.674798 8.955083 7.710613 9.129101 8.192152 48 H 2.675887 8.048523 6.678348 8.332616 6.087643 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950460 6.147349 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000822 6.729452 7.468084 9.319557 11.188591 46 H 5.531517 4.937844 4.364736 6.013009 9.487885 47 H 9.734433 8.528128 8.826505 10.758999 13.290945 48 H 7.849097 7.215592 6.434472 8.081283 11.917096 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664049 9.217082 2.261053 10.089246 0.000000 46 H 8.481982 7.961228 4.792170 7.392848 4.297024 47 H 13.211955 11.101090 4.708318 11.248241 2.453834 48 H 10.525188 10.105653 6.344594 8.925415 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799342434 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2621 2190. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 243. Iteration 1 A^-1*A deviation from orthogonality is 3.77D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000502 -0.000002363 -0.000001599 2 9 0.000000323 -0.000001748 -0.000000356 3 9 -0.000000209 0.000001083 0.000000221 4 8 -0.000000207 0.000001111 0.000000475 5 7 0.000000015 -0.000000739 0.000002395 6 7 0.000000071 -0.000000185 -0.000001145 7 7 -0.000000102 0.000000282 0.000002879 8 7 0.000000051 -0.000000876 0.000004162 9 7 -0.000000321 0.000001782 -0.000000462 10 6 -0.000000031 0.000000058 0.000000125 11 6 0.000000067 -0.000000294 -0.000001238 12 6 0.000000144 -0.000001015 0.000001053 13 6 -0.000000078 0.000000324 0.000000183 14 6 -0.000000085 0.000000812 -0.000002126 15 6 0.000000218 -0.000000820 -0.000001304 16 6 0.000000118 -0.000000566 -0.000000083 17 6 -0.000000273 0.000001513 0.000000438 18 6 0.000000181 -0.000000919 -0.000001224 19 6 0.000000077 -0.000000354 -0.000000061 20 6 -0.000000332 0.000001794 0.000000433 21 6 0.000000126 -0.000001328 0.000003051 22 6 0.000000419 -0.000002171 -0.000001544 23 6 -0.000000165 0.000000836 0.000000239 24 6 0.000000107 -0.000000363 -0.000001095 25 6 -0.000000245 0.000000317 0.000004037 26 6 0.000000272 -0.000001017 -0.000001328 27 6 -0.000000112 0.000000894 -0.000000760 28 6 0.000000122 -0.000000456 -0.000001238 29 6 -0.000000167 0.000001430 -0.000000509 30 6 -0.000000103 0.000000758 -0.000000780 31 6 -0.000000291 0.000001302 -0.000000575 32 1 0.000000238 -0.000001019 -0.000001520 33 1 0.000000185 -0.000001107 0.000001094 34 1 0.000000312 -0.000001875 0.000000776 35 1 -0.000000215 0.000001554 -0.000001854 36 1 -0.000000145 0.000001188 -0.000002108 37 1 0.000000006 0.000000533 -0.000003083 38 1 -0.000000276 0.000001187 0.000001410 39 1 -0.000000423 0.000002241 0.000000598 40 1 0.000000208 -0.000001086 -0.000000259 41 1 -0.000000516 0.000002714 0.000000655 42 1 0.000000333 -0.000002236 0.000002769 43 1 0.000000579 -0.000002897 -0.000001698 44 1 -0.000000320 0.000000935 0.000004717 45 1 0.000000406 -0.000001972 -0.000001634 46 1 -0.000000245 0.000001379 -0.000000542 47 1 0.000000211 -0.000000994 -0.000001344 48 1 -0.000000430 0.000002374 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004717 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000019 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= -3.41D-11 DEPred=-9.96D-12 R= 3.43D+00 Trust test= 3.43D+00 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 ITU= 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 138 137 136 135 134 133 132 131 130 129 RFO step: Lambda=-5.20695384D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.68210 0.31790 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 0.00000 -0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 -0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 -0.00000 0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 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3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000029 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.533181D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572127 2 9 0 -3.568668 -1.110790 1.745517 3 9 0 -7.012476 -1.111385 -1.421984 4 8 0 -0.870879 0.268626 -1.268137 5 7 0 -2.116380 2.042200 0.709453 6 7 0 1.546303 -1.023602 0.239132 7 7 0 -1.807980 2.736012 -0.408249 8 7 0 -3.470229 3.763712 0.716450 9 7 0 8.641677 0.969525 -1.663923 10 6 0 -1.557701 -0.217214 -0.142854 11 6 0 -0.888937 -1.569575 0.262741 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929583 15 6 0 0.475066 -1.390088 0.874463 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263995 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850770 -0.476839 -2.109092 21 6 0 -3.108925 2.666773 1.363138 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900684 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650080 3.756350 -0.359985 26 6 0 5.123705 -0.597720 1.256081 27 6 0 4.007698 -0.131746 -0.833821 28 6 0 6.332108 -0.203678 0.705801 29 6 0 5.211377 0.264004 -1.395390 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628232 0.638170 -1.199049 32 1 0 -1.532964 -2.012615 1.028649 33 1 0 -0.366514 1.026409 1.160733 34 1 0 -1.844484 0.412606 1.939193 35 1 0 -0.148429 -2.116434 -1.697668 36 1 0 -1.795878 -2.689939 -1.362426 37 1 0 -0.407194 -3.492163 -0.607322 38 1 0 -1.058945 1.225545 -1.330612 39 1 0 -2.811905 0.059099 -2.526914 40 1 0 -5.991245 -1.450696 0.954950 41 1 0 -5.211341 -0.319951 -3.119400 42 1 0 -3.524135 2.297212 2.290467 43 1 0 3.083842 -1.358021 3.206306 44 1 0 -2.663334 4.517487 -1.128060 45 1 0 5.106114 -0.939027 2.285865 46 1 0 3.095982 -0.108464 -1.420070 47 1 0 7.239294 -0.232882 1.299859 48 1 0 5.250634 0.599937 -2.426215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128016 4.799541 7 N 5.939304 4.747275 6.551099 2.775889 1.351201 8 N 7.163231 4.982914 6.394293 4.786526 2.190105 9 N 9.353917 12.846965 15.793709 9.546550 11.068845 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195173 6.600191 25 C 7.080884 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561804 7.725724 27 C 4.975188 8.063054 11.079254 4.914208 6.679226 28 C 6.080283 9.996461 13.543608 7.483483 8.741906 29 C 6.293189 9.425738 12.301016 6.083588 7.828688 30 C 6.768107 10.318739 13.486560 7.282758 8.792824 31 C 8.193123 11.708967 14.746558 8.507421 10.028516 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942713 2.528822 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606488 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871159 3.451583 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014985 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693292 12.674308 7.057889 7.971023 46 H 4.904183 7.446016 10.158089 3.987639 6.027349 47 H 6.780323 10.852713 14.535926 8.521796 9.646409 48 H 7.116508 9.905050 12.422599 6.238897 8.135443 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611735 10.672044 12.655905 0.000000 10 C 3.229708 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574086 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426352 4.411307 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100162 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924711 2.578071 17 C 5.500980 3.711999 4.733753 12.222443 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577050 3.844191 21 C 6.045942 2.198878 1.323639 12.252363 3.604398 22 C 2.314734 6.472004 7.940530 7.775839 4.816676 23 C 7.397071 5.391269 5.495946 14.497084 4.333354 24 C 2.453501 6.693212 8.587759 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703437 4.126699 26 C 3.743443 7.869690 9.652409 4.833095 6.836884 27 C 2.829328 6.498251 8.573058 4.834835 5.608779 28 C 4.877908 8.726048 10.574786 3.510855 7.935331 29 C 4.214541 7.507106 9.595734 3.512382 6.900785 30 C 5.071859 8.568659 10.553628 2.592162 7.968597 31 C 6.466816 9.698887 11.688199 1.163175 9.285935 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440839 2.159829 34 H 4.055902 3.303034 3.920211 11.101899 2.194045 35 H 2.795996 5.288000 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983895 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144217 3.502097 38 H 3.782867 1.921800 4.055495 9.709723 1.934187 39 H 5.274205 3.558437 4.967590 11.522074 2.707974 40 H 7.583498 6.073430 5.796762 15.061155 4.731064 41 H 7.578959 5.317153 5.866985 13.988827 4.713754 42 H 6.398838 3.228127 2.151990 12.861063 4.013758 43 H 3.358569 7.331851 8.682590 7.747654 5.836286 44 H 7.091821 2.103190 2.149762 11.860795 4.960892 45 H 4.107131 8.280632 9.906184 5.634146 7.129244 46 H 2.447842 5.758791 7.916665 5.654756 4.826994 47 H 5.844700 9.673941 11.445829 3.492344 8.914526 48 H 4.843761 7.645851 9.794860 3.495262 7.227371 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171150 6.702785 8.342754 6.607150 4.731102 27 C 5.219851 5.814727 7.061223 5.377019 4.120819 28 C 7.362437 7.829581 9.446209 7.682279 5.978374 29 C 6.582192 7.081371 8.330998 6.648945 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919257 9.322056 10.745924 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358558 6.879960 8.610876 6.914329 4.862316 46 H 4.565773 5.215223 6.215228 4.616304 3.711690 47 H 8.302440 8.732174 10.430355 8.657482 6.875672 48 H 7.044970 7.512935 8.580084 6.978044 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818474 4.531539 4.997269 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903513 4.348006 7.244141 5.577247 5.081565 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118184 7.584787 2.481637 9.420191 8.956443 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439072 8.753258 3.761651 10.724055 10.114595 30 C 10.470785 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899518 7.948316 6.361014 5.539909 45 H 9.254439 9.554129 2.745158 10.622531 10.893521 46 H 7.355412 6.624969 2.668191 8.612492 7.985068 47 H 11.257838 11.186767 4.656491 12.624896 12.563841 48 H 9.778550 8.835372 4.629256 11.008880 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806886 0.000000 25 C 2.089705 7.664055 5.631430 7.930228 0.000000 26 C 8.856894 3.029356 11.108790 1.403345 9.055458 27 C 7.956422 3.776029 9.766143 1.402929 7.724495 28 C 9.889625 4.412638 12.213305 2.425529 9.874078 29 C 9.089015 4.958488 11.000636 2.426025 8.664355 30 C 9.999937 5.220286 12.170216 2.803607 9.700668 31 C 11.223483 6.625640 13.440797 4.232594 10.773615 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648002 4.605606 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735767 4.895352 6.522058 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669678 5.131057 5.619077 3.143056 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042612 8.511469 2.162420 9.983784 6.325011 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166384 8.195485 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222860 8.493044 1.081409 45 H 9.018874 2.733370 11.352800 2.164892 9.444873 46 H 7.345002 4.039227 8.860542 2.146571 7.005554 47 H 10.746983 5.073336 13.203913 3.408825 10.792070 48 H 9.408147 5.900113 11.153542 3.409494 8.755200 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140472 8.076871 7.519647 8.393289 33 H 5.726202 4.945028 6.825805 6.182871 7.027893 34 H 7.074112 6.498766 8.292027 7.805555 8.620819 35 H 6.231094 4.686002 7.171657 5.872426 7.023136 36 H 7.688601 6.364375 8.747755 7.604505 8.716478 37 H 6.514669 5.552925 7.612925 6.804277 7.744577 38 H 6.945534 5.268768 7.798546 6.343950 7.541462 39 H 8.815690 7.029223 9.702190 8.105270 9.391209 40 H 11.151698 10.242958 12.388792 11.574240 12.588354 41 H 11.226539 9.499999 12.161287 10.580467 11.872501 42 H 9.178002 8.508203 10.291314 9.696837 10.532874 43 H 2.922752 4.322023 4.258670 5.322873 5.301758 44 H 9.617039 8.136621 10.323295 8.954030 10.023354 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530876 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451208 41 H 13.017695 5.796713 6.603376 6.120599 5.557135 42 H 11.802730 4.912387 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387865 5.922139 44 H 10.998657 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841823 5.922712 7.089281 6.698138 46 H 4.598653 5.572177 4.465127 5.997029 3.825599 47 H 2.674798 8.955083 7.710609 9.129097 8.192154 48 H 2.675887 8.048523 6.678355 8.332621 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359439 4.681565 43 H 6.816083 5.593358 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675050 7.143748 45 H 8.000826 6.729458 7.468081 9.319557 11.188589 46 H 5.531512 4.937836 4.364745 6.013012 9.487887 47 H 9.734435 8.528132 8.826503 10.758999 13.290944 48 H 7.849093 7.215586 6.434479 8.081286 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664049 9.217074 2.261051 10.089239 0.000000 46 H 8.481985 7.961238 4.792171 7.392862 4.297025 47 H 13.211955 11.101085 4.708318 11.248237 2.453834 48 H 10.525190 10.105662 6.344595 8.925430 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799094200 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.44D-15 for 2623. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2424 922. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2623. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000546 -0.000002393 -0.000001580 2 9 0.000000311 -0.000001738 -0.000000389 3 9 -0.000000217 0.000001084 0.000000217 4 8 -0.000000178 0.000001073 0.000000462 5 7 -0.000000081 -0.000000898 0.000002672 6 7 0.000000165 -0.000000160 -0.000001199 7 7 0.000000068 0.000000299 0.000002662 8 7 0.000000232 -0.000001072 0.000004153 9 7 -0.000000350 0.000001776 -0.000000449 10 6 -0.000000055 0.000000039 0.000000113 11 6 0.000000018 -0.000000291 -0.000001285 12 6 0.000000172 -0.000001078 0.000001028 13 6 -0.000000089 0.000000320 0.000000233 14 6 -0.000000085 0.000000817 -0.000002127 15 6 0.000000196 -0.000000806 -0.000001252 16 6 0.000000093 -0.000000579 -0.000000066 17 6 -0.000000256 0.000001515 0.000000436 18 6 0.000000125 -0.000000970 -0.000001190 19 6 0.000000119 -0.000000342 -0.000000055 20 6 -0.000000349 0.000001794 0.000000415 21 6 0.000000016 -0.000001073 0.000002937 22 6 0.000000406 -0.000002137 -0.000001544 23 6 -0.000000175 0.000000824 0.000000274 24 6 0.000000106 -0.000000371 -0.000001075 25 6 -0.000000508 0.000000480 0.000004182 26 6 0.000000287 -0.000001032 -0.000001309 27 6 -0.000000130 0.000000905 -0.000000775 28 6 0.000000123 -0.000000473 -0.000001218 29 6 -0.000000175 0.000001449 -0.000000528 30 6 -0.000000138 0.000000750 -0.000000761 31 6 -0.000000192 0.000001332 -0.000000619 32 1 0.000000234 -0.000001021 -0.000001507 33 1 0.000000223 -0.000001088 0.000001095 34 1 0.000000304 -0.000001869 0.000000781 35 1 -0.000000210 0.000001558 -0.000001857 36 1 -0.000000145 0.000001192 -0.000002104 37 1 0.000000010 0.000000529 -0.000003078 38 1 -0.000000281 0.000001233 0.000001399 39 1 -0.000000411 0.000002245 0.000000586 40 1 0.000000208 -0.000001083 -0.000000268 41 1 -0.000000519 0.000002714 0.000000643 42 1 0.000000373 -0.000002251 0.000002729 43 1 0.000000558 -0.000002892 -0.000001721 44 1 -0.000000287 0.000000899 0.000004710 45 1 0.000000407 -0.000001989 -0.000001648 46 1 -0.000000257 0.000001395 -0.000000539 47 1 0.000000219 -0.000001011 -0.000001349 48 1 -0.000000435 0.000002394 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001285 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 0.000000037 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= 5.00D-12 DEPred=-1.53D-12 R=-3.26D+00 Trust test=-3.26D+00 RLast= 1.47D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 ITU= -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 139 138 137 136 135 134 133 132 131 130 RFO step: Lambda=-9.67445491D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50131 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 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0.00001 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00199 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13249 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000169 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.244616D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572130 2 9 0 -3.568667 -1.110779 1.745523 3 9 0 -7.012479 -1.111387 -1.421974 4 8 0 -0.870879 0.268615 -1.268143 5 7 0 -2.116374 2.042202 0.709440 6 7 0 1.546302 -1.023604 0.239135 7 7 0 -1.807974 2.736008 -0.408267 8 7 0 -3.470219 3.763717 0.716430 9 7 0 8.641671 0.969545 -1.663915 10 6 0 -1.557700 -0.217218 -0.142856 11 6 0 -0.888939 -1.569578 0.262745 12 6 0 -1.426305 0.804082 1.011937 13 6 0 -3.036611 -0.461812 -0.473750 14 6 0 -0.805620 -2.526572 -0.929575 15 6 0 0.475065 -1.390090 0.874466 16 6 0 -3.968622 -0.892776 0.471575 17 6 0 -3.517899 -0.264005 -1.770259 18 6 0 2.648260 -0.974213 1.063733 19 6 0 -5.305126 -1.117971 0.185339 20 6 0 -4.850773 -0.476849 -2.109089 21 6 0 -3.108917 2.666780 1.363123 22 6 0 2.400800 -1.320534 2.369783 23 6 0 -5.723945 -0.900687 -1.119193 24 6 0 3.942809 -0.566295 0.498535 25 6 0 -2.650071 3.756348 -0.360005 26 6 0 5.123711 -0.597764 1.256069 27 6 0 4.007687 -0.131699 -0.833804 28 6 0 6.332113 -0.203716 0.705791 29 6 0 5.211365 0.264057 -1.395371 30 6 0 6.383510 0.231335 -0.627065 31 6 0 7.628227 0.638186 -1.199042 32 1 0 -1.532966 -2.012613 1.028655 33 1 0 -0.366509 1.026410 1.160722 34 1 0 -1.844479 0.412614 1.939187 35 1 0 -0.148431 -2.116446 -1.697661 36 1 0 -1.795880 -2.689949 -1.362418 37 1 0 -0.407198 -3.492170 -0.607309 38 1 0 -1.058944 1.225534 -1.330621 39 1 0 -2.811908 0.059084 -2.526917 40 1 0 -5.991245 -1.450687 0.954960 41 1 0 -5.211345 -0.319966 -3.119397 42 1 0 -3.524126 2.297224 2.290455 43 1 0 3.083842 -1.358018 3.206309 44 1 0 -2.663324 4.517481 -1.128084 45 1 0 5.106127 -0.939111 2.285839 46 1 0 3.095965 -0.108385 -1.420043 47 1 0 7.239305 -0.232954 1.299838 48 1 0 5.250616 0.600026 -2.426185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748958 4.678982 0.000000 4 O 4.617833 4.273519 6.296612 0.000000 5 N 5.082425 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332889 8.718929 3.128015 4.799536 7 N 5.939310 4.747275 6.551101 2.775889 1.351202 8 N 7.163236 4.982914 6.394296 4.786526 2.190105 9 N 9.353916 12.846959 15.793709 9.546547 11.068827 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392258 3.840714 12 C 3.678913 2.965561 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098176 6.385163 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025499 4.303884 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664938 18 C 2.538597 6.255690 9.976343 4.400750 5.650311 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665475 21 C 5.965241 3.824599 6.104843 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144296 5.871081 23 C 7.495346 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633722 11.135700 5.195173 6.600184 25 C 7.080889 5.382006 6.622176 4.019268 2.089699 26 C 4.705556 8.721249 12.438763 6.561811 7.725740 27 C 4.975188 8.063043 11.079251 4.914195 6.679189 28 C 6.080283 9.996462 13.543610 7.483489 8.741916 29 C 6.293188 9.425728 12.301013 6.083577 7.828652 30 C 6.768106 10.318734 13.486560 7.282756 8.792810 31 C 8.193123 11.708961 14.746558 8.507418 10.028500 32 H 2.769298 2.339077 6.069831 3.304185 4.108989 33 H 3.283213 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308908 6.350450 3.354936 2.059554 35 H 4.380738 4.956298 6.942716 2.528821 5.192426 36 H 4.784361 3.910990 5.450533 3.101228 5.175766 37 H 3.818525 4.604533 7.068348 3.846454 5.940066 38 H 5.212966 4.606488 6.396415 0.977224 2.438638 39 H 6.468250 4.493885 4.498411 2.322931 3.858825 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460648 42 H 5.871164 3.451583 6.129385 4.880429 2.132231 43 H 2.447697 6.815489 11.109344 6.189222 6.696125 44 H 8.014991 6.383931 7.119387 4.613604 3.130920 45 H 4.437183 8.693299 12.674311 7.057903 7.971059 46 H 4.904182 7.446000 10.158083 3.987613 6.027288 47 H 6.780323 10.852717 14.535930 8.521806 9.646431 48 H 7.116507 9.905036 12.422595 6.238878 8.135389 6 7 8 9 10 6 N 0.000000 7 N 5.079860 0.000000 8 N 6.950664 2.254814 0.000000 9 N 7.611735 10.672026 12.655881 0.000000 10 C 3.229707 2.975672 4.499327 10.380231 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574080 2.427960 3.608926 10.418815 1.547212 13 C 4.671927 3.426352 4.411308 11.825716 1.535088 14 C 3.025943 5.382493 7.026888 10.100168 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521370 4.314000 4.689487 12.924707 2.578071 17 C 5.500980 3.712000 4.733756 12.222442 2.548138 18 C 1.377212 5.982520 7.746249 6.865803 4.440608 19 C 6.852289 5.237900 5.242120 14.222890 3.868109 20 C 6.836348 4.740661 5.279383 13.577050 3.844191 21 C 6.045936 2.198878 1.323639 12.252342 3.604399 22 C 2.314735 6.472007 7.940532 7.775838 4.816678 23 C 7.397070 5.391270 5.495949 14.497083 4.333354 24 C 2.453501 6.693205 8.587751 5.395767 5.548769 25 C 6.388776 1.323839 1.353296 11.703414 4.126700 26 C 3.743441 7.869708 9.652427 4.833095 6.836890 27 C 2.829330 6.498211 8.573014 4.834835 5.608767 28 C 4.877907 8.726060 10.574798 3.510855 7.935335 29 C 4.214542 7.507066 9.595688 3.512382 6.900773 30 C 5.071859 8.568644 10.553609 2.592162 7.968593 31 C 6.466816 9.698870 11.688177 1.163175 9.285930 32 H 3.329170 4.968881 6.100526 10.939216 2.143943 33 H 2.951394 2.731716 4.162122 9.440822 2.159829 34 H 4.055896 3.303034 3.920211 11.101885 2.194045 35 H 2.795997 5.287999 7.172059 9.316135 2.830288 36 H 4.063478 5.509224 6.983897 11.064595 2.767392 37 H 3.259823 6.386861 7.986381 10.144228 3.502097 38 H 3.782864 1.921800 4.055495 9.709714 1.934187 39 H 5.274205 3.558438 4.967593 11.522073 2.707974 40 H 7.583497 6.073430 5.796764 15.061151 4.731064 41 H 7.578960 5.317155 5.866989 13.988828 4.713754 42 H 6.398832 3.228127 2.151989 12.861042 4.013758 43 H 3.358569 7.331853 8.682590 7.747651 5.836287 44 H 7.091817 2.103190 2.149762 11.860771 4.960893 45 H 4.107127 8.280670 9.906227 5.634146 7.129255 46 H 2.447846 5.758722 7.916594 5.654756 4.826971 47 H 5.844699 9.673966 11.445857 3.492344 8.914534 48 H 4.843763 7.645790 9.794790 3.495262 7.227354 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446020 5.911359 4.279297 2.220709 19 C 4.439893 4.407131 2.451755 4.844867 5.827482 20 C 4.745079 4.807137 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435247 22 C 3.914590 4.583063 6.195847 4.756197 2.439111 23 C 5.072913 5.090939 2.798387 5.183568 6.530078 24 C 4.940441 5.564971 7.047592 5.331957 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171149 6.702797 8.342758 6.607141 4.731101 27 C 5.219853 5.814698 7.061215 5.377036 4.120820 28 C 7.362436 7.829587 9.446212 7.682273 5.978373 29 C 6.582194 7.081343 8.330989 6.648961 5.506442 30 C 7.544771 8.000474 9.446832 7.705917 6.308196 31 C 8.919257 9.322044 10.745921 9.012107 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093039 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829852 4.236489 3.124685 35 H 2.165782 4.183822 3.546457 1.090898 2.744482 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621362 6.467095 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405301 5.620929 43 H 4.948971 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035957 7.287603 6.982772 45 H 6.358554 6.879986 8.610884 6.914309 4.862313 46 H 4.565777 5.215175 6.215213 4.616335 3.711692 47 H 8.302438 8.732189 10.430361 8.657470 6.875671 48 H 7.044974 7.512895 8.580072 6.978069 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309855 6.818471 4.531540 4.997271 22 C 6.660008 7.299808 1.373659 8.012123 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918211 7.803907 1.470274 9.269667 9.172501 25 C 4.903515 4.348008 7.244139 5.577248 5.081568 26 C 9.130881 9.162285 2.511288 10.496557 10.527546 27 C 8.118175 7.584781 2.481637 9.420184 8.956439 28 C 10.326413 10.156633 3.780551 11.684693 11.534950 29 C 9.439063 8.753253 3.761651 10.724049 10.114591 30 C 10.470782 9.979486 4.273669 11.794271 11.353723 31 C 11.816163 11.197158 5.702636 13.125251 12.561724 32 H 2.738027 3.851169 4.308382 3.967462 4.817867 33 H 4.139253 4.493003 3.619493 5.471716 5.749788 34 H 2.893081 4.125305 4.782719 4.170702 5.120301 35 H 4.560352 3.845793 4.092856 5.579798 4.996956 36 H 3.363653 3.002813 5.346058 4.145053 3.845478 37 H 4.539227 4.631410 4.297477 5.500437 5.576097 38 H 4.025094 2.908345 4.931042 5.081360 4.228722 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653317 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698920 4.800972 7.092637 4.389423 5.367630 43 H 7.578421 8.339429 2.219835 8.919566 9.591038 44 H 5.790820 4.899520 7.948314 6.361016 5.539913 45 H 9.254446 9.554136 2.745157 10.622536 10.893527 46 H 7.355398 6.624957 2.668191 8.612481 7.985060 47 H 11.257842 11.186773 4.656491 12.624900 12.563847 48 H 9.778539 8.835363 4.629256 11.008871 10.163575 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072187 8.852158 0.000000 24 C 7.805583 2.539338 9.806885 0.000000 25 C 2.089705 7.664057 5.631433 7.930221 0.000000 26 C 8.856911 3.029356 11.108793 1.403345 9.055478 27 C 7.956383 3.776027 9.766138 1.402929 7.724451 28 C 9.889635 4.412638 12.213307 2.425529 9.874091 29 C 9.088975 4.958487 11.000632 2.426025 8.664310 30 C 9.999920 5.220285 12.170215 2.803607 9.700651 31 C 11.223464 6.625639 13.440796 4.232593 10.773594 32 H 4.948961 4.213326 4.838794 5.688319 6.037981 33 H 3.201965 3.824653 6.133011 4.641705 3.870379 34 H 2.648003 4.605606 5.111625 6.043711 4.137128 35 H 6.404071 4.865815 5.735770 4.895354 6.522058 36 H 6.152006 5.780721 4.323229 6.395749 6.579453 37 H 7.008178 4.632918 5.936801 5.357817 7.591617 38 H 3.679108 5.669681 5.131058 5.619074 3.143056 39 H 4.692622 7.283772 3.373842 7.427695 4.288526 40 H 5.042613 8.511468 2.162420 9.983782 6.325012 41 H 5.782200 9.438060 2.144951 9.846250 5.548936 42 H 1.081164 6.942566 5.166385 8.195477 3.149278 43 H 7.612266 1.080614 9.823249 2.949015 8.470720 44 H 3.135245 8.483092 6.222863 8.493036 1.081409 45 H 9.018913 2.733372 11.352804 2.164892 9.444916 46 H 7.344938 4.039225 8.860534 2.146571 7.005482 47 H 10.747007 5.073337 13.203917 3.408825 10.792098 48 H 9.408087 5.900111 11.153535 3.409494 8.755131 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809175 6.140475 8.076870 7.519650 8.393290 33 H 5.726216 4.944992 6.825812 6.182838 7.027879 34 H 7.074121 6.498739 8.292031 7.805529 8.620807 35 H 6.231083 4.686021 7.171650 5.872443 7.023141 36 H 7.688592 6.364391 8.747749 7.604520 8.716482 37 H 6.514654 5.552952 7.612915 6.804303 7.744585 38 H 6.945546 5.268744 7.798554 6.343927 7.541455 39 H 8.815695 7.029218 9.702194 8.105265 9.391209 40 H 11.151699 10.242952 12.388793 11.574234 12.588351 41 H 11.226543 9.499997 12.161291 10.580465 11.872502 42 H 9.178017 8.508165 10.291322 9.696798 10.532857 43 H 2.922753 4.322020 4.258670 5.322869 5.301756 44 H 9.617060 8.136576 10.323308 8.953982 10.023337 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344760 3.257871 0.000000 34 H 9.981559 2.609183 1.779648 0.000000 35 H 8.265169 3.059497 4.253876 4.743352 0.000000 36 H 9.995847 2.499027 4.713879 4.530877 1.776340 37 H 9.054173 2.476453 4.852335 4.878295 1.774386 38 H 8.707998 4.034412 2.593436 3.459705 3.483186 39 H 10.540162 4.309258 4.529279 4.583338 3.537613 40 H 13.946080 4.494157 6.149471 4.651480 6.451211 41 H 13.017697 5.796711 6.603377 6.120600 5.557137 42 H 11.802711 4.912388 3.586337 2.548796 6.839655 43 H 6.636519 5.146415 4.666352 5.387864 5.922138 44 H 10.998636 6.969316 4.764617 5.189278 7.117450 45 H 4.581839 6.841818 5.922745 7.089305 6.698117 46 H 4.598653 5.572182 4.465068 5.996987 3.825635 47 H 2.674798 8.955081 7.710627 9.129110 8.192142 48 H 2.675887 8.048527 6.678308 8.332584 6.087666 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153657 4.698822 2.421696 0.000000 40 H 4.950465 6.147351 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778151 2.500402 4.299670 42 H 6.418894 7.185358 4.509749 5.359440 4.681566 43 H 6.816083 5.593357 6.664919 8.344933 9.350635 44 H 7.263224 8.337615 3.667693 4.675052 7.143750 45 H 8.000807 6.729425 7.468104 9.319564 11.188593 46 H 5.531540 4.937883 4.364700 6.013000 9.487877 47 H 9.734423 8.528113 8.826519 10.759006 13.290947 48 H 7.849117 7.215625 6.434443 8.081278 11.917089 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483427 7.606894 0.000000 44 H 5.818817 4.166165 9.291845 0.000000 45 H 11.664053 9.217112 2.261058 10.089284 0.000000 46 H 8.481979 7.961178 4.792166 7.392786 4.297024 47 H 13.211960 11.101107 4.708320 11.248267 2.453835 48 H 10.525186 10.105606 6.344591 8.925355 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801110380 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2167. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 2844 2649. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1147. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000408 -0.000002404 -0.000001701 2 9 0.000000353 -0.000001763 -0.000000254 3 9 -0.000000157 0.000001086 0.000000244 4 8 -0.000000208 0.000001162 0.000000464 5 7 0.000000234 -0.000000637 0.000001956 6 7 -0.000000065 -0.000000277 -0.000001018 7 7 -0.000000311 0.000000359 0.000003141 8 7 -0.000000222 -0.000000482 0.000004104 9 7 -0.000000259 0.000001808 -0.000000490 10 6 0.000000042 0.000000084 0.000000208 11 6 0.000000168 -0.000000297 -0.000001133 12 6 0.000000143 -0.000000961 0.000001123 13 6 0.000000005 0.000000338 0.000000055 14 6 -0.000000066 0.000000813 -0.000002130 15 6 0.000000180 -0.000000758 -0.000001348 16 6 0.000000090 -0.000000578 -0.000000058 17 6 -0.000000382 0.000001513 0.000000345 18 6 0.000000353 -0.000000854 -0.000001332 19 6 -0.000000045 -0.000000370 -0.000000119 20 6 -0.000000330 0.000001778 0.000000525 21 6 0.000000235 -0.000001586 0.000003199 22 6 0.000000445 -0.000002139 -0.000001575 23 6 -0.000000119 0.000000880 0.000000125 24 6 0.000000104 -0.000000344 -0.000001126 25 6 0.000000108 -0.000000094 0.000003932 26 6 0.000000159 -0.000001012 -0.000001372 27 6 -0.000000132 0.000000844 -0.000000674 28 6 0.000000093 -0.000000504 -0.000001058 29 6 -0.000000359 0.000001400 -0.000000573 30 6 -0.000000069 0.000000783 -0.000000802 31 6 -0.000000253 0.000001298 -0.000000597 32 1 0.000000252 -0.000001011 -0.000001535 33 1 0.000000091 -0.000001133 0.000001084 34 1 0.000000308 -0.000001863 0.000000789 35 1 -0.000000226 0.000001540 -0.000001861 36 1 -0.000000145 0.000001188 -0.000002111 37 1 -0.000000006 0.000000541 -0.000003100 38 1 -0.000000261 0.000001172 0.000001355 39 1 -0.000000436 0.000002230 0.000000641 40 1 0.000000211 -0.000001094 -0.000000229 41 1 -0.000000500 0.000002710 0.000000689 42 1 0.000000246 -0.000002255 0.000002917 43 1 0.000000619 -0.000002899 -0.000001658 44 1 -0.000000361 0.000000978 0.000004729 45 1 0.000000428 -0.000001966 -0.000001633 46 1 -0.000000186 0.000001383 -0.000000537 47 1 0.000000241 -0.000000990 -0.000001331 48 1 -0.000000418 0.000002384 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004729 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000254 RMS 0.000000045 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= -4.55D-13 DEPred=-4.24D-12 R= 1.07D-01 Trust test= 1.07D-01 RLast= 8.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 ITU= 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 140 139 138 137 136 135 134 133 132 131 RFO step: Lambda=-2.25321528D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825943D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005597 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50131 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13341 -0.00000 0.00000 0.00001 0.00001 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 -0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 -0.00000 0.00000 0.00000 0.00000 1.09985 D12 -3.12375 -0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 -0.00000 0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00695 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 0.00000 0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 -0.00000 0.00000 -0.00000 -0.00000 -2.98203 D33 -2.98591 -0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81756 -0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 -0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 -0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92405 D41 -3.02402 -0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 -0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 -0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 -0.00000 0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16437 0.00000 0.00000 -0.00000 -0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97579 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11795 D61 1.06270 -0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 0.00000 -0.00001 -0.00001 1.93530 D64 -1.23683 -0.00000 0.00000 -0.00001 -0.00001 -1.23684 D65 -2.16755 -0.00000 0.00000 -0.00001 -0.00001 -2.16756 D66 0.94350 -0.00000 0.00000 -0.00001 -0.00001 0.94349 D67 -0.10283 -0.00000 0.00000 -0.00001 -0.00001 -0.10284 D68 3.00822 -0.00000 0.00000 -0.00001 -0.00001 3.00821 D69 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 0.00000 0.00000 0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D75 0.00424 0.00000 0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 -0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13891 0.00000 0.00000 0.00001 0.00001 3.13892 D88 0.00166 -0.00000 0.00000 -0.00001 -0.00001 0.00166 D89 -3.05092 -0.00000 0.00000 -0.00009 -0.00009 -3.05101 D90 0.09127 -0.00000 0.00000 -0.00009 -0.00009 0.09119 D91 0.09493 -0.00000 0.00000 -0.00009 -0.00009 0.09483 D92 -3.04606 -0.00000 0.00000 -0.00009 -0.00009 -3.04616 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13678 0.00000 0.00000 -0.00001 -0.00001 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13035 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13249 -0.00000 0.00000 0.00001 0.00001 3.13250 D112 -0.00575 0.00000 0.00000 0.00001 0.00001 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000373 0.000006 NO RMS Displacement 0.000056 0.000004 NO Predicted change in Energy=-1.925404D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720584 2.572120 2 9 0 -3.568668 -1.110798 1.745512 3 9 0 -7.012475 -1.111379 -1.421991 4 8 0 -0.870878 0.268637 -1.268133 5 7 0 -2.116385 2.042198 0.709468 6 7 0 1.546305 -1.023601 0.239127 7 7 0 -1.807987 2.736017 -0.408231 8 7 0 -3.470240 3.763704 0.716473 9 7 0 8.641684 0.969504 -1.663929 10 6 0 -1.557701 -0.217210 -0.142853 11 6 0 -0.888936 -1.569572 0.262734 12 6 0 -1.426311 0.804077 1.011952 13 6 0 -3.036610 -0.461805 -0.473752 14 6 0 -0.805615 -2.526555 -0.929595 15 6 0 0.475067 -1.390088 0.874457 16 6 0 -3.968622 -0.892782 0.471566 17 6 0 -3.517896 -0.263984 -1.770260 18 6 0 2.648262 -0.974210 1.063728 19 6 0 -5.305124 -1.117977 0.185325 20 6 0 -4.850769 -0.476827 -2.109094 21 6 0 -3.108932 2.666763 1.363155 22 6 0 2.400800 -1.320534 2.369776 23 6 0 -5.723942 -0.900679 -1.119205 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650091 3.756351 -0.359961 26 6 0 5.123697 -0.597666 1.256097 27 6 0 4.007712 -0.131803 -0.833841 28 6 0 6.332101 -0.203629 0.705816 29 6 0 5.211392 0.263942 -1.395411 30 6 0 6.383519 0.231315 -0.627075 31 6 0 7.628238 0.638154 -1.199053 32 1 0 -1.532962 -2.012617 1.028640 33 1 0 -0.366517 1.026408 1.160741 34 1 0 -1.844484 0.412598 1.939197 35 1 0 -0.148427 -2.116420 -1.697678 36 1 0 -1.795875 -2.689928 -1.362440 37 1 0 -0.407192 -3.492155 -0.607340 38 1 0 -1.058949 1.225556 -1.330604 39 1 0 -2.811905 0.059115 -2.526913 40 1 0 -5.991244 -1.450703 0.954942 41 1 0 -5.211340 -0.319934 -3.119402 42 1 0 -3.524141 2.297196 2.290483 43 1 0 3.083841 -1.358029 3.206302 44 1 0 -2.663347 4.517492 -1.128032 45 1 0 5.106098 -0.938923 2.285897 46 1 0 3.096003 -0.108561 -1.420104 47 1 0 7.239279 -0.232791 1.299889 48 1 0 5.250657 0.599829 -2.426251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082415 3.622692 6.201601 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128017 4.799546 7 N 5.939301 4.747272 6.551096 2.775890 1.351201 8 N 7.163226 4.982909 6.394286 4.786527 2.190105 9 N 9.353918 12.846970 15.793711 9.546555 11.068863 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096784 6.367571 2.392257 3.840714 12 C 3.678904 2.965561 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419707 2.918365 14 C 3.914635 4.098174 6.385161 2.816374 5.027737 15 C 1.750889 4.145906 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737842 3.478719 17 C 6.258850 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255694 9.976344 4.400749 5.650316 19 C 6.534258 2.334420 2.344899 4.868036 4.519899 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824595 6.104838 4.205184 1.342587 22 C 1.712817 6.005684 10.150417 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633727 11.135701 5.195174 6.600197 25 C 7.080880 5.382001 6.622167 4.019268 2.089699 26 C 4.705557 8.721241 12.438759 6.561795 7.725702 27 C 4.975190 8.063065 11.079260 4.914225 6.679269 28 C 6.080284 9.996457 13.543607 7.483477 8.741891 29 C 6.293190 9.425750 12.301021 6.083604 7.828730 30 C 6.768107 10.318743 13.486562 7.282762 8.792838 31 C 8.193124 11.708971 14.746560 8.507426 10.028532 32 H 2.769297 2.339077 6.069833 3.304185 4.108987 33 H 3.283203 3.894018 7.443749 2.593843 2.073045 34 H 3.416203 2.308908 6.350450 3.354937 2.059554 35 H 4.380741 4.956297 6.942713 2.528822 5.192428 36 H 4.784363 3.910986 5.450530 3.101229 5.175765 37 H 3.818532 4.604531 7.068346 3.846455 5.940066 38 H 5.212960 4.606488 6.396412 0.977224 2.438641 39 H 6.468246 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222562 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451579 6.129382 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696124 44 H 8.014981 6.383926 7.119376 4.613604 3.130920 45 H 4.437184 8.693280 12.674304 7.057873 7.970976 46 H 4.904184 7.446035 10.158099 3.987671 6.027422 47 H 6.780323 10.852704 14.535922 8.521785 9.646378 48 H 7.116510 9.905067 12.422608 6.238920 8.135506 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950675 2.254814 0.000000 9 N 7.611734 10.672065 12.655931 0.000000 10 C 3.229710 2.975671 4.499325 10.380242 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574089 2.427960 3.608926 10.418840 1.547212 13 C 4.671930 3.426350 4.411304 11.825723 1.535088 14 C 3.025940 5.382493 7.026886 10.100156 2.552973 15 C 1.298271 4.886959 6.492456 8.871568 2.557872 16 C 5.521373 4.313996 4.689480 12.924716 2.578071 17 C 5.500981 3.711997 4.733750 12.222447 2.548138 18 C 1.377212 5.982525 7.746256 6.865803 4.440609 19 C 6.852291 5.237895 5.242111 14.222897 3.868109 20 C 6.836349 4.740657 5.279375 13.577052 3.844191 21 C 6.045946 2.198878 1.323639 12.252384 3.604398 22 C 2.314734 6.472003 7.940529 7.775841 4.816675 23 C 7.397072 5.391265 5.495940 14.497087 4.333354 24 C 2.453501 6.693219 8.587768 5.395767 5.548773 25 C 6.388786 1.323839 1.353296 11.703463 4.126698 26 C 3.743445 7.869668 9.652384 4.833095 6.836877 27 C 2.829326 6.498299 8.573110 4.834835 5.608794 28 C 4.877909 8.726034 10.574770 3.510856 7.935326 29 C 4.214539 7.507154 9.595787 3.512382 6.900799 30 C 5.071859 8.568675 10.553647 2.592162 7.968602 31 C 6.466815 9.698906 11.688222 1.163175 9.285940 32 H 3.329169 4.968879 6.100523 10.939214 2.143943 33 H 2.951405 2.731716 4.162123 9.440852 2.159829 34 H 4.055904 3.303033 3.920211 11.101910 2.194046 35 H 2.795995 5.288001 7.172059 9.316122 2.830288 36 H 4.063476 5.509223 6.983892 11.064583 2.767391 37 H 3.259818 6.386861 7.986379 10.144208 3.502097 38 H 3.782871 1.921802 4.055497 9.709735 1.934187 39 H 5.274206 3.558436 4.967589 11.522077 2.707975 40 H 7.583499 6.073426 5.796755 15.061158 4.731064 41 H 7.578960 5.317151 5.866981 13.988829 4.713754 42 H 6.398842 3.228128 2.151989 12.861082 4.013758 43 H 3.358569 7.331852 8.682591 7.747656 5.836285 44 H 7.091827 2.103190 2.149761 11.860824 4.960891 45 H 4.107135 8.280584 9.906128 5.634145 7.129229 46 H 2.447838 5.758874 7.916751 5.654756 4.827021 47 H 5.844702 9.673909 11.445792 3.492344 8.914516 48 H 4.843758 7.645925 9.794942 3.495262 7.227392 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395713 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628691 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530078 24 C 4.940442 5.564981 7.047595 5.331954 3.584022 25 C 5.644012 3.477887 4.237356 6.572783 6.146237 26 C 6.171153 6.702768 8.342748 6.607163 4.731103 27 C 5.219848 5.814759 7.061235 5.376999 4.120818 28 C 7.362439 7.829569 9.446205 7.682288 5.978375 29 C 6.582189 7.081401 8.331008 6.648927 5.506440 30 C 7.544770 8.000494 9.446838 7.705908 6.308196 31 C 8.919256 9.322067 10.745928 9.012096 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221859 2.408354 2.737248 3.781973 3.749279 39 H 3.759330 3.872777 2.130098 3.641745 4.947089 40 H 5.150421 5.091748 3.427674 5.621360 6.467097 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099801 2.874880 3.935832 6.405299 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491157 4.460857 5.035952 7.287602 6.982772 45 H 6.358564 6.879924 8.610865 6.914356 4.862320 46 H 4.565768 5.215278 6.215248 4.616266 3.711687 47 H 8.302443 8.732151 10.430347 8.657498 6.875674 48 H 7.044966 7.512980 8.580100 6.978015 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783488 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768867 4.309853 6.818477 4.531535 4.997267 22 C 6.660008 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269671 9.172502 25 C 4.903508 4.348002 7.244145 5.577240 5.081559 26 C 9.130873 9.162277 2.511289 10.496551 10.527540 27 C 8.118194 7.584796 2.481637 9.420199 8.956450 28 C 10.326408 10.156626 3.780551 11.684689 11.534945 29 C 9.439082 8.753267 3.761651 10.724063 10.114602 30 C 10.470789 9.979490 4.273669 11.794277 11.353725 31 C 11.816171 11.197162 5.702636 13.125257 12.561727 32 H 2.738029 3.851171 4.308382 3.967464 4.817870 33 H 4.139253 4.493003 3.619498 5.471715 5.749788 34 H 2.893081 4.125306 4.782724 4.170702 5.120302 35 H 4.560351 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002811 5.346058 4.145050 3.845476 37 H 4.539225 4.631409 4.297478 5.500435 5.576096 38 H 4.025093 2.908341 4.931045 5.081358 4.228718 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698917 4.800971 7.092642 4.389419 5.367628 43 H 7.578422 8.339427 2.219836 8.919567 9.591037 44 H 5.790813 4.899513 7.948320 6.361007 5.539903 45 H 9.254429 9.554121 2.745159 10.622524 10.893515 46 H 7.355429 6.624985 2.668190 8.612506 7.985081 47 H 11.257830 11.186760 4.656491 12.624890 12.563836 48 H 9.778565 8.835385 4.629256 11.008893 10.163592 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072182 8.852157 0.000000 24 C 7.805597 2.539339 9.806887 0.000000 25 C 2.089705 7.664054 5.631424 7.930237 0.000000 26 C 8.856870 3.029355 11.108787 1.403345 9.055434 27 C 7.956468 3.776031 9.766150 1.402929 7.724548 28 C 9.889609 4.412638 12.213302 2.425529 9.874062 29 C 9.089061 4.958490 11.000643 2.426026 8.664409 30 C 9.999953 5.220288 12.170218 2.803607 9.700687 31 C 11.223502 6.625641 13.440800 4.232594 10.773638 32 H 4.948958 4.213325 4.838797 5.688319 6.037978 33 H 3.201965 3.824649 6.133011 4.641718 3.870379 34 H 2.648002 4.605603 5.111625 6.043721 4.137127 35 H 6.404072 4.865817 5.735767 4.895351 6.522058 36 H 6.152002 5.780723 4.323226 6.395746 6.579450 37 H 7.008176 4.632923 5.936799 5.357812 7.591616 38 H 3.679110 5.669678 5.131055 5.619082 3.143057 39 H 4.692621 7.283769 3.373841 7.427695 4.288521 40 H 5.042608 8.511469 2.162420 9.983786 6.325004 41 H 5.782197 9.438059 2.144950 9.846250 5.548928 42 H 1.081164 6.942563 5.166382 8.195491 3.149278 43 H 7.612265 1.080614 9.823249 2.949017 8.470720 44 H 3.135245 8.483089 6.222852 8.493053 1.081409 45 H 9.018821 2.733368 11.352794 2.164893 9.444820 46 H 7.345078 4.039230 8.860554 2.146571 7.005644 47 H 10.746948 5.073335 13.203908 3.408825 10.792034 48 H 9.408217 5.900115 11.153552 3.409494 8.755285 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393288 33 H 5.726182 4.945066 6.825791 6.182906 7.027904 34 H 7.074095 6.498793 8.292016 7.805581 8.620827 35 H 6.231107 4.685980 7.171666 5.872405 7.023131 36 H 7.688613 6.364357 8.747763 7.604487 8.716473 37 H 6.514691 5.552895 7.612940 6.804249 7.744570 38 H 6.945522 5.268799 7.798538 6.343979 7.541472 39 H 8.815685 7.029233 9.702186 8.105278 9.391212 40 H 11.151694 10.242966 12.388789 11.574248 12.588357 41 H 11.226536 9.500005 12.161285 10.580472 11.872503 42 H 9.177978 8.508245 10.291298 9.696879 10.532888 43 H 2.922749 4.322028 4.258669 5.322877 5.301760 44 H 9.617015 8.136677 10.323279 8.954088 10.023376 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344787 3.257870 0.000000 34 H 9.981581 2.609182 1.779648 0.000000 35 H 8.265157 3.059497 4.253879 4.743354 0.000000 36 H 9.995836 2.499027 4.713879 4.530876 1.776339 37 H 9.054154 2.476453 4.852337 4.878295 1.774386 38 H 8.708017 4.034413 2.593438 3.459707 3.483187 39 H 10.540165 4.309260 4.529279 4.583339 3.537611 40 H 13.946086 4.494159 6.149471 4.651480 6.451208 41 H 13.017697 5.796714 6.603376 6.120600 5.557135 42 H 11.802747 4.912386 3.586337 2.548795 6.839655 43 H 6.636524 5.146413 4.666351 5.387863 5.922140 44 H 10.998684 6.969314 4.764618 5.189277 7.117451 45 H 4.581838 6.841829 5.922669 7.089246 6.698164 46 H 4.598652 5.572171 4.465194 5.997077 3.825555 47 H 2.674798 8.955086 7.710582 9.129075 8.192171 48 H 2.675887 8.048518 6.678407 8.332661 6.087605 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153657 4.698822 2.421692 0.000000 40 H 4.950460 6.147348 6.059177 4.950865 0.000000 41 H 4.513224 6.281185 4.778147 2.500402 4.299670 42 H 6.418891 7.185356 4.509752 5.359440 4.681562 43 H 6.816083 5.593360 6.664919 8.344931 9.350636 44 H 7.263220 8.337614 3.667693 4.675047 7.143741 45 H 8.000851 6.729500 7.468055 9.319549 11.188582 46 H 5.531478 4.937779 4.364803 6.013029 9.487900 47 H 9.734450 8.528159 8.826486 10.758992 13.290938 48 H 7.849065 7.215541 6.434524 8.081300 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606893 0.000000 44 H 5.818807 4.166165 9.291845 0.000000 45 H 11.664044 9.217022 2.261043 10.089185 0.000000 46 H 8.481995 7.961308 4.792176 7.392956 4.297025 47 H 13.211951 11.101050 4.708315 11.248200 2.453833 48 H 10.525199 10.105727 6.344600 8.925521 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797299047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2246. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2246. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.79D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000533 -0.000002306 -0.000001574 2 9 0.000000303 -0.000001730 -0.000000453 3 9 -0.000000280 0.000001082 0.000000208 4 8 -0.000000313 0.000001184 0.000000545 5 7 0.000000060 -0.000000691 0.000002383 6 7 0.000000115 -0.000000084 -0.000001143 7 7 -0.000000309 0.000000193 0.000003026 8 7 0.000000045 -0.000000773 0.000004136 9 7 -0.000000304 0.000001775 -0.000000471 10 6 -0.000000062 0.000000088 0.000000076 11 6 0.000000083 -0.000000268 -0.000001257 12 6 0.000000115 -0.000000913 0.000001034 13 6 -0.000000147 0.000000302 0.000000288 14 6 -0.000000093 0.000000832 -0.000002082 15 6 0.000000197 -0.000000942 -0.000001345 16 6 0.000000217 -0.000000562 -0.000000156 17 6 -0.000000191 0.000001515 0.000000537 18 6 0.000000194 -0.000000973 -0.000001226 19 6 0.000000117 -0.000000342 -0.000000030 20 6 -0.000000315 0.000001801 0.000000378 21 6 0.000000243 -0.000001577 0.000003083 22 6 0.000000442 -0.000002160 -0.000001556 23 6 -0.000000187 0.000000799 0.000000295 24 6 0.000000039 -0.000000381 -0.000001142 25 6 -0.000000128 0.000000425 0.000003864 26 6 0.000000238 -0.000001045 -0.000001321 27 6 -0.000000135 0.000000884 -0.000000626 28 6 0.000000214 -0.000000442 -0.000001314 29 6 -0.000000163 0.000001472 -0.000000534 30 6 -0.000000151 0.000000704 -0.000000709 31 6 -0.000000225 0.000001360 -0.000000593 32 1 0.000000205 -0.000001028 -0.000001548 33 1 0.000000171 -0.000001092 0.000001109 34 1 0.000000343 -0.000001899 0.000000741 35 1 -0.000000216 0.000001554 -0.000001850 36 1 -0.000000152 0.000001180 -0.000002119 37 1 0.000000024 0.000000514 -0.000003081 38 1 -0.000000219 0.000001088 0.000001466 39 1 -0.000000435 0.000002231 0.000000588 40 1 0.000000198 -0.000001080 -0.000000280 41 1 -0.000000524 0.000002713 0.000000644 42 1 0.000000318 -0.000002262 0.000002773 43 1 0.000000554 -0.000002895 -0.000001705 44 1 -0.000000330 0.000000967 0.000004696 45 1 0.000000397 -0.000001997 -0.000001644 46 1 -0.000000273 0.000001399 -0.000000539 47 1 0.000000203 -0.000001007 -0.000001376 48 1 -0.000000415 0.000002388 -0.000000198 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004696 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000171 RMS 0.000000042 Search for a local minimum. Step number 141 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 141 DE= 5.50D-11 DEPred=-1.93D-11 R=-2.86D+00 Trust test=-2.86D+00 RLast= 1.85D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 ITU= -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 141 140 139 138 137 136 135 134 133 132 RFO step: Lambda=-2.52122632D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.47976 0.52024 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002893 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 0.00000 -0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 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0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000192 0.000006 NO RMS Displacement 0.000029 0.000004 NO Predicted change in Energy=-1.632802D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568668 -1.110790 1.745517 3 9 0 -7.012476 -1.111384 -1.421984 4 8 0 -0.870878 0.268626 -1.268137 5 7 0 -2.116380 2.042200 0.709454 6 7 0 1.546303 -1.023602 0.239132 7 7 0 -1.807980 2.736012 -0.408249 8 7 0 -3.470229 3.763712 0.716451 9 7 0 8.641677 0.969525 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888938 -1.569575 0.262741 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929584 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263995 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850770 -0.476838 -2.109092 21 6 0 -3.108925 2.666773 1.363138 22 6 0 2.400800 -1.320534 2.369780 23 6 0 -5.723943 -0.900684 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756350 -0.359984 26 6 0 5.123704 -0.597717 1.256082 27 6 0 4.007699 -0.131749 -0.833822 28 6 0 6.332107 -0.203674 0.705802 29 6 0 5.211378 0.264001 -1.395391 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628232 0.638170 -1.199049 32 1 0 -1.532964 -2.012615 1.028649 33 1 0 -0.366514 1.026408 1.160734 34 1 0 -1.844484 0.412606 1.939193 35 1 0 -0.148430 -2.116433 -1.697669 36 1 0 -1.795878 -2.689939 -1.362427 37 1 0 -0.407195 -3.492163 -0.607323 38 1 0 -1.058945 1.225545 -1.330611 39 1 0 -2.811905 0.059100 -2.526914 40 1 0 -5.991245 -1.450697 0.954949 41 1 0 -5.211341 -0.319949 -3.119400 42 1 0 -3.524135 2.297211 2.290468 43 1 0 3.083842 -1.358023 3.206306 44 1 0 -2.663333 4.517487 -1.128059 45 1 0 5.106113 -0.939020 2.285867 46 1 0 3.095983 -0.108470 -1.420072 47 1 0 7.239293 -0.232876 1.299861 48 1 0 5.250635 0.599931 -2.426217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799541 7 N 5.939304 4.747275 6.551099 2.775889 1.351201 8 N 7.163231 4.982914 6.394293 4.786526 2.190105 9 N 9.353917 12.846965 15.793709 9.546550 11.068845 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195173 6.600191 25 C 7.080884 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561803 7.725722 27 C 4.975188 8.063054 11.079254 4.914208 6.679228 28 C 6.080283 9.996460 13.543608 7.483482 8.741905 29 C 6.293189 9.425739 12.301016 6.083589 7.828690 30 C 6.768107 10.318739 13.486560 7.282758 8.792824 31 C 8.193123 11.708967 14.746558 8.507421 10.028516 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528821 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871160 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696125 44 H 8.014985 6.383931 7.119384 4.613603 3.130920 45 H 4.437184 8.693291 12.674308 7.057888 7.971019 46 H 4.904183 7.446017 10.158089 3.987640 6.027353 47 H 6.780323 10.852712 14.535926 8.521795 9.646406 48 H 7.116508 9.905051 12.422600 6.238897 8.135446 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611735 10.672044 12.655905 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574086 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426351 4.411307 11.825719 1.535088 14 C 3.025941 5.382492 7.026887 10.100162 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924711 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252363 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397071 5.391269 5.495946 14.497084 4.333354 24 C 2.453501 6.693211 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703436 4.126699 26 C 3.743443 7.869688 9.652406 4.833095 6.836884 27 C 2.829328 6.498252 8.573060 4.834835 5.608780 28 C 4.877908 8.726046 10.574784 3.510855 7.935331 29 C 4.214541 7.507108 9.595735 3.512382 6.900785 30 C 5.071859 8.568659 10.553627 2.592162 7.968597 31 C 6.466816 9.698886 11.688198 1.163175 9.285935 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440838 2.159829 34 H 4.055902 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983895 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144217 3.502097 38 H 3.782866 1.921800 4.055495 9.709723 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073430 5.796763 15.061155 4.731064 41 H 7.578959 5.317153 5.866985 13.988827 4.713754 42 H 6.398838 3.228127 2.151990 12.861063 4.013758 43 H 3.358569 7.331851 8.682591 7.747654 5.836286 44 H 7.091821 2.103190 2.149762 11.860794 4.960892 45 H 4.107131 8.280628 9.906180 5.634146 7.129243 46 H 2.447842 5.758795 7.916669 5.654756 4.826995 47 H 5.844700 9.673938 11.445826 3.492344 8.914525 48 H 4.843761 7.645854 9.794863 3.495262 7.227372 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702784 8.342753 6.607151 4.731102 27 C 5.219851 5.814729 7.061224 5.377018 4.120819 28 C 7.362437 7.829580 9.446208 7.682280 5.978374 29 C 6.582192 7.081372 8.330998 6.648944 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919257 9.322056 10.745924 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358559 6.879957 8.610875 6.914331 4.862316 46 H 4.565772 5.215226 6.215229 4.616302 3.711689 47 H 8.302440 8.732172 10.430354 8.657483 6.875672 48 H 7.044970 7.512937 8.580085 6.978043 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818474 4.531539 4.997269 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081564 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118184 7.584787 2.481637 9.420191 8.956443 28 C 10.326411 10.156628 3.780551 11.684692 11.534947 29 C 9.439072 8.753259 3.761651 10.724055 10.114595 30 C 10.470785 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254439 9.554128 2.745158 10.622531 10.893521 46 H 7.355413 6.624970 2.668191 8.612493 7.985069 47 H 11.257837 11.186766 4.656491 12.624896 12.563841 48 H 9.778551 8.835372 4.629256 11.008881 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631430 7.930228 0.000000 26 C 8.856892 3.029356 11.108790 1.403345 9.055456 27 C 7.956424 3.776029 9.766143 1.402929 7.724496 28 C 9.889623 4.412638 12.213304 2.425529 9.874076 29 C 9.089017 4.958488 11.000637 2.426025 8.664356 30 C 9.999936 5.220286 12.170216 2.803607 9.700667 31 C 11.223483 6.625640 13.440797 4.232594 10.773614 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648003 4.605607 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669678 5.131057 5.619077 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042613 8.511469 2.162420 9.983784 6.325011 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166384 8.195485 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222860 8.493043 1.081409 45 H 9.018870 2.733370 11.352800 2.164892 9.444869 46 H 7.345006 4.039227 8.860543 2.146571 7.005559 47 H 10.746980 5.073336 13.203912 3.408825 10.792066 48 H 9.408150 5.900113 11.153542 3.409494 8.755204 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726201 4.945030 6.825804 6.182872 7.027893 34 H 7.074110 6.498767 8.292026 7.805556 8.620819 35 H 6.231095 4.686001 7.171658 5.872425 7.023136 36 H 7.688602 6.364374 8.747756 7.604504 8.716478 37 H 6.514671 5.552924 7.612926 6.804276 7.744577 38 H 6.945533 5.268769 7.798545 6.343951 7.541461 39 H 8.815689 7.029224 9.702189 8.105270 9.391209 40 H 11.151698 10.242959 12.388792 11.574240 12.588354 41 H 11.226539 9.499999 12.161287 10.580467 11.872501 42 H 9.178000 8.508205 10.291312 9.696838 10.532874 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617037 8.136623 10.323292 8.954031 10.023353 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530877 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796713 6.603376 6.120599 5.557135 42 H 11.802730 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146414 4.666351 5.387866 5.922139 44 H 10.998657 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922709 7.089279 6.698140 46 H 4.598653 5.572176 4.465131 5.997032 3.825596 47 H 2.674798 8.955083 7.710606 9.129096 8.192156 48 H 2.675887 8.048522 6.678358 8.332623 6.087636 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000828 6.729461 7.468079 9.319556 11.188589 46 H 5.531510 4.937832 4.364748 6.013013 9.487887 47 H 9.734436 8.528134 8.826501 10.758998 13.290944 48 H 7.849092 7.215583 6.434481 8.081287 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664048 9.217071 2.261051 10.089235 0.000000 46 H 8.481985 7.961242 4.792171 7.392866 4.297025 47 H 13.211954 11.101082 4.708318 11.248233 2.453834 48 H 10.525190 10.105665 6.344595 8.925433 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799064709 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 592. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 512. Iteration 1 A^-1*A deviation from orthogonality is 2.69D-15 for 2258 2098. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000474 -0.000002391 -0.000001650 2 9 0.000000338 -0.000001757 -0.000000296 3 9 -0.000000182 0.000001086 0.000000239 4 8 -0.000000231 0.000001122 0.000000481 5 7 0.000000027 -0.000000675 0.000002303 6 7 0.000000018 -0.000000211 -0.000001131 7 7 -0.000000156 0.000000338 0.000002904 8 7 -0.000000027 -0.000000813 0.000004228 9 7 -0.000000314 0.000001779 -0.000000466 10 6 -0.000000003 0.000000057 0.000000134 11 6 0.000000118 -0.000000301 -0.000001222 12 6 0.000000148 -0.000001019 0.000001076 13 6 -0.000000042 0.000000349 0.000000119 14 6 -0.000000073 0.000000821 -0.000002133 15 6 0.000000220 -0.000000797 -0.000001285 16 6 0.000000083 -0.000000572 -0.000000101 17 6 -0.000000313 0.000001511 0.000000414 18 6 0.000000204 -0.000000919 -0.000001300 19 6 0.000000040 -0.000000360 -0.000000065 20 6 -0.000000324 0.000001784 0.000000483 21 6 0.000000118 -0.000001400 0.000003125 22 6 0.000000439 -0.000002144 -0.000001491 23 6 -0.000000161 0.000000851 0.000000172 24 6 0.000000152 -0.000000352 -0.000001091 25 6 -0.000000089 0.000000179 0.000003939 26 6 0.000000215 -0.000001018 -0.000001323 27 6 -0.000000146 0.000000863 -0.000000719 28 6 0.000000102 -0.000000479 -0.000001140 29 6 -0.000000235 0.000001423 -0.000000559 30 6 -0.000000084 0.000000771 -0.000000803 31 6 -0.000000230 0.000001326 -0.000000600 32 1 0.000000232 -0.000001020 -0.000001523 33 1 0.000000173 -0.000001104 0.000001096 34 1 0.000000311 -0.000001874 0.000000775 35 1 -0.000000227 0.000001546 -0.000001844 36 1 -0.000000144 0.000001189 -0.000002107 37 1 0.000000002 0.000000538 -0.000003084 38 1 -0.000000262 0.000001189 0.000001399 39 1 -0.000000427 0.000002235 0.000000618 40 1 0.000000207 -0.000001088 -0.000000255 41 1 -0.000000511 0.000002712 0.000000667 42 1 0.000000325 -0.000002232 0.000002771 43 1 0.000000583 -0.000002896 -0.000001689 44 1 -0.000000335 0.000000955 0.000004716 45 1 0.000000412 -0.000001968 -0.000001652 46 1 -0.000000236 0.000001383 -0.000000541 47 1 0.000000232 -0.000000993 -0.000001343 48 1 -0.000000422 0.000002381 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001281 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 0.000000019 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= -3.37D-11 DEPred=-1.63D-11 R= 2.06D+00 Trust test= 2.06D+00 RLast= 9.60D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 142 141 140 139 138 137 136 135 134 133 RFO step: Lambda=-7.14758502D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.61921 0.38079 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000075 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-4.230595D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572124 2 9 0 -3.568668 -1.110794 1.745515 3 9 0 -7.012476 -1.111382 -1.421986 4 8 0 -0.870879 0.268630 -1.268135 5 7 0 -2.116381 2.042199 0.709459 6 7 0 1.546304 -1.023602 0.239130 7 7 0 -1.807982 2.736014 -0.408242 8 7 0 -3.470232 3.763709 0.716460 9 7 0 8.641680 0.969517 -1.663925 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262738 12 6 0 -1.426310 0.804079 1.011948 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526560 -0.929588 15 6 0 0.475067 -1.390089 0.874460 16 6 0 -3.968622 -0.892781 0.471568 17 6 0 -3.517897 -0.263991 -1.770260 18 6 0 2.648261 -0.974211 1.063730 19 6 0 -5.305125 -1.117977 0.185329 20 6 0 -4.850770 -0.476834 -2.109093 21 6 0 -3.108927 2.666769 1.363145 22 6 0 2.400800 -1.320534 2.369779 23 6 0 -5.723943 -0.900682 -1.119202 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756351 -0.359975 26 6 0 5.123702 -0.597697 1.256088 27 6 0 4.007704 -0.131770 -0.833829 28 6 0 6.332105 -0.203657 0.705807 29 6 0 5.211383 0.263978 -1.395398 30 6 0 6.383516 0.231321 -0.627072 31 6 0 7.628234 0.638164 -1.199050 32 1 0 -1.532963 -2.012616 1.028645 33 1 0 -0.366515 1.026408 1.160736 34 1 0 -1.844484 0.412603 1.939194 35 1 0 -0.148429 -2.116428 -1.697673 36 1 0 -1.795877 -2.689935 -1.362432 37 1 0 -0.407193 -3.492160 -0.607330 38 1 0 -1.058946 1.225549 -1.330608 39 1 0 -2.811906 0.059106 -2.526914 40 1 0 -5.991245 -1.450700 0.954946 41 1 0 -5.211341 -0.319943 -3.119401 42 1 0 -3.524137 2.297206 2.290474 43 1 0 3.083841 -1.358024 3.206305 44 1 0 -2.663337 4.517490 -1.128048 45 1 0 5.106107 -0.938982 2.285878 46 1 0 3.095990 -0.108506 -1.420084 47 1 0 7.239287 -0.232843 1.299872 48 1 0 5.250644 0.599891 -2.426230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082418 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799543 7 N 5.939302 4.747274 6.551098 2.775889 1.351201 8 N 7.163229 4.982913 6.394292 4.786526 2.190105 9 N 9.353917 12.846967 15.793710 9.546552 11.068852 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824598 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600193 25 C 7.080882 5.382005 6.622172 4.019268 2.089699 26 C 4.705557 8.721244 12.438760 6.561800 7.725714 27 C 4.975189 8.063058 11.079257 4.914215 6.679244 28 C 6.080284 9.996459 13.543608 7.483481 8.741899 29 C 6.293189 9.425743 12.301018 6.083595 7.828705 30 C 6.768107 10.318740 13.486561 7.282760 8.792829 31 C 8.193124 11.708968 14.746559 8.507423 10.028522 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283205 3.894018 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354936 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910986 5.450530 3.101230 5.175766 37 H 3.818531 4.604531 7.068347 3.846454 5.940066 38 H 5.212960 4.606488 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871157 3.451583 6.129384 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189219 6.696124 44 H 8.014983 6.383930 7.119383 4.613604 3.130920 45 H 4.437184 8.693287 12.674306 7.057882 7.971002 46 H 4.904183 7.446024 10.158093 3.987652 6.027380 47 H 6.780323 10.852709 14.535924 8.521791 9.646395 48 H 7.116509 9.905057 12.422603 6.238907 8.135469 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672052 12.655914 0.000000 10 C 3.229709 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418833 1.547212 13 C 4.671929 3.426351 4.411307 11.825721 1.535088 14 C 3.025941 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689485 12.924713 2.578071 17 C 5.500981 3.711998 4.733753 12.222445 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440609 19 C 6.852290 5.237898 5.242117 14.222895 3.868109 20 C 6.836349 4.740658 5.279379 13.577051 3.844191 21 C 6.045943 2.198878 1.323639 12.252370 3.604398 22 C 2.314734 6.472003 7.940529 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693214 8.587762 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703445 4.126699 26 C 3.743444 7.869680 9.652397 4.833095 6.836881 27 C 2.829327 6.498270 8.573079 4.834835 5.608786 28 C 4.877908 8.726041 10.574778 3.510855 7.935329 29 C 4.214540 7.507125 9.595755 3.512382 6.900790 30 C 5.071859 8.568665 10.553634 2.592162 7.968599 31 C 6.466816 9.698893 11.688206 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440843 2.159829 34 H 4.055903 3.303034 3.920211 11.101903 2.194045 35 H 2.795996 5.288000 7.172059 9.316126 2.830288 36 H 4.063476 5.509224 6.983895 11.064587 2.767392 37 H 3.259819 6.386861 7.986380 10.144213 3.502097 38 H 3.782868 1.921801 4.055496 9.709727 1.934187 39 H 5.274206 3.558436 4.967590 11.522075 2.707974 40 H 7.583498 6.073429 5.796762 15.061156 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398839 3.228127 2.151990 12.861070 4.013758 43 H 3.358569 7.331851 8.682590 7.747655 5.836285 44 H 7.091823 2.103190 2.149762 11.860805 4.960892 45 H 4.107133 8.280611 9.906159 5.634145 7.129237 46 H 2.447840 5.758825 7.916701 5.654756 4.827005 47 H 5.844701 9.673926 11.445812 3.492344 8.914522 48 H 4.843760 7.645881 9.794893 3.495262 7.227380 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583061 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702778 8.342751 6.607156 4.731103 27 C 5.219850 5.814740 7.061228 5.377011 4.120818 28 C 7.362438 7.829575 9.446207 7.682283 5.978375 29 C 6.582191 7.081383 8.331002 6.648938 5.506440 30 C 7.544770 8.000488 9.446836 7.705910 6.308196 31 C 8.919257 9.322060 10.745925 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358561 6.879944 8.610871 6.914341 4.862318 46 H 4.565770 5.215246 6.215236 4.616288 3.711688 47 H 8.302441 8.732163 10.430352 8.657489 6.875673 48 H 7.044969 7.512953 8.580091 6.978032 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531538 4.997269 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081564 26 C 9.130876 9.162279 2.511288 10.496553 10.527542 27 C 8.118188 7.584791 2.481637 9.420194 8.956446 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439076 8.753262 3.761651 10.724059 10.114598 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816168 11.197160 5.702636 13.125255 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367629 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790818 4.899517 7.948317 6.361013 5.539908 45 H 9.254435 9.554126 2.745159 10.622528 10.893519 46 H 7.355419 6.624976 2.668190 8.612498 7.985074 47 H 11.257834 11.186764 4.656491 12.624894 12.563839 48 H 9.778557 8.835377 4.629256 11.008885 10.163586 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805593 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631429 7.930231 0.000000 26 C 8.856883 3.029355 11.108789 1.403345 9.055447 27 C 7.956441 3.776030 9.766146 1.402929 7.724516 28 C 9.889617 4.412638 12.213304 2.425529 9.874070 29 C 9.089033 4.958489 11.000639 2.426026 8.664376 30 C 9.999942 5.220287 12.170217 2.803607 9.700674 31 C 11.223490 6.625640 13.440798 4.232594 10.773622 32 H 4.948959 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641714 3.870379 34 H 2.648002 4.605605 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283770 3.373841 7.427695 4.288523 40 H 5.042612 8.511469 2.162420 9.983785 6.325010 41 H 5.782198 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166384 8.195487 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470718 44 H 3.135245 8.483089 6.222859 8.493046 1.081409 45 H 9.018851 2.733370 11.352798 2.164892 9.444849 46 H 7.345034 4.039228 8.860547 2.146571 7.005591 47 H 10.746967 5.073336 13.203911 3.408825 10.792053 48 H 9.408176 5.900114 11.153546 3.409494 8.755234 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726193 4.945044 6.825799 6.182885 7.027897 34 H 7.074104 6.498777 8.292022 7.805566 8.620822 35 H 6.231100 4.685993 7.171662 5.872417 7.023134 36 H 7.688607 6.364368 8.747759 7.604498 8.716476 37 H 6.514678 5.552912 7.612931 6.804265 7.744574 38 H 6.945528 5.268780 7.798542 6.343961 7.541465 39 H 8.815688 7.029228 9.702188 8.105274 9.391210 40 H 11.151696 10.242962 12.388791 11.574243 12.588355 41 H 11.226538 9.500002 12.161287 10.580469 11.872502 42 H 9.177991 8.508220 10.291306 9.696854 10.532879 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617028 8.136644 10.323286 8.954053 10.023361 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344779 3.257870 0.000000 34 H 9.981575 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499026 4.713879 4.530876 1.776339 37 H 9.054159 2.476453 4.852336 4.878295 1.774386 38 H 8.708010 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796713 6.603376 6.120599 5.557135 42 H 11.802736 4.912387 3.586336 2.548796 6.839655 43 H 6.636522 5.146414 4.666350 5.387864 5.922140 44 H 10.998666 6.969315 4.764618 5.189277 7.117451 45 H 4.581839 6.841826 5.922693 7.089266 6.698149 46 H 4.598653 5.572174 4.465155 5.997049 3.825580 47 H 2.674798 8.955085 7.710597 9.129087 8.192162 48 H 2.675887 8.048521 6.678377 8.332637 6.087625 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681565 43 H 6.816083 5.593359 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143747 45 H 8.000837 6.729476 7.468069 9.319553 11.188586 46 H 5.531498 4.937811 4.364769 6.013019 9.487892 47 H 9.734442 8.528143 8.826495 10.758996 13.290941 48 H 7.849081 7.215566 6.434498 8.081293 11.917103 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291843 0.000000 45 H 11.664047 9.217052 2.261048 10.089215 0.000000 46 H 8.481989 7.961267 4.792173 7.392900 4.297025 47 H 13.211953 11.101069 4.708317 11.248219 2.453834 48 H 10.525194 10.105689 6.344597 8.925466 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798260358 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2809 2539. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 226. Iteration 1 A^-1*A deviation from orthogonality is 1.88D-15 for 3501 3069. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.60D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000486 -0.000002385 -0.000001661 2 9 0.000000325 -0.000001745 -0.000000346 3 9 -0.000000202 0.000001085 0.000000231 4 8 -0.000000223 0.000001135 0.000000471 5 7 0.000000050 -0.000000732 0.000002315 6 7 0.000000074 -0.000000190 -0.000001145 7 7 -0.000000156 0.000000299 0.000002934 8 7 -0.000000010 -0.000000777 0.000004171 9 7 -0.000000279 0.000001796 -0.000000482 10 6 -0.000000018 0.000000069 0.000000152 11 6 0.000000095 -0.000000290 -0.000001223 12 6 0.000000142 -0.000000995 0.000001073 13 6 -0.000000067 0.000000325 0.000000150 14 6 -0.000000075 0.000000822 -0.000002130 15 6 0.000000170 -0.000000816 -0.000001253 16 6 0.000000098 -0.000000579 -0.000000080 17 6 -0.000000280 0.000001513 0.000000437 18 6 0.000000205 -0.000000940 -0.000001260 19 6 0.000000074 -0.000000353 -0.000000054 20 6 -0.000000344 0.000001784 0.000000455 21 6 0.000000164 -0.000001399 0.000003077 22 6 0.000000438 -0.000002131 -0.000001525 23 6 -0.000000160 0.000000844 0.000000198 24 6 0.000000112 -0.000000357 -0.000001108 25 6 -0.000000151 0.000000219 0.000003981 26 6 0.000000264 -0.000001025 -0.000001322 27 6 -0.000000123 0.000000889 -0.000000739 28 6 0.000000136 -0.000000454 -0.000001252 29 6 -0.000000161 0.000001438 -0.000000500 30 6 -0.000000056 0.000000779 -0.000000805 31 6 -0.000000387 0.000001270 -0.000000527 32 1 0.000000236 -0.000001021 -0.000001523 33 1 0.000000165 -0.000001106 0.000001096 34 1 0.000000315 -0.000001870 0.000000771 35 1 -0.000000221 0.000001548 -0.000001852 36 1 -0.000000144 0.000001189 -0.000002108 37 1 0.000000005 0.000000531 -0.000003083 38 1 -0.000000252 0.000001181 0.000001388 39 1 -0.000000425 0.000002236 0.000000608 40 1 0.000000202 -0.000001086 -0.000000260 41 1 -0.000000513 0.000002711 0.000000659 42 1 0.000000309 -0.000002246 0.000002803 43 1 0.000000580 -0.000002894 -0.000001696 44 1 -0.000000330 0.000000947 0.000004715 45 1 0.000000408 -0.000001995 -0.000001644 46 1 -0.000000244 0.000001400 -0.000000532 47 1 0.000000208 -0.000001017 -0.000001350 48 1 -0.000000440 0.000002394 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004715 RMS 0.000001282 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 0.000000018 Search for a local minimum. Step number 143 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 143 DE= -3.18D-12 DEPred=-4.23D-12 R= 7.52D-01 Trust test= 7.52D-01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 143 142 141 140 139 138 137 136 135 134 RFO step: Lambda=-5.35223738D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 -0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 -0.00000 -0.00000 -0.98591 D11 1.09985 -0.00000 0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 0.00000 0.00000 -0.00000 -0.00000 -3.12375 D13 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 D14 -2.07793 -0.00000 0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 0.00000 -0.00000 -0.00000 0.03548 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D25 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 -0.00000 0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 -0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16051 -0.00000 0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 0.00000 0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 0.00000 -0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 0.00000 -0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 0.00000 -0.00000 -0.00000 1.13228 D48 -3.09425 -0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 -0.00000 0.00000 -0.00000 -0.00000 -0.98340 D53 2.16437 -0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 0.00000 0.00000 -0.00000 -0.00000 1.12674 D55 -0.97580 0.00000 0.00000 -0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 -0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 -0.00000 -0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 -0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 0.00000 -0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 0.00000 -0.00000 -0.00000 -3.11796 D61 1.06270 0.00000 0.00000 -0.00000 -0.00000 1.06270 D62 -1.02642 0.00000 0.00000 -0.00000 -0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00001 0.00001 1.93530 D64 -1.23684 0.00000 0.00000 0.00000 0.00000 -1.23683 D65 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16755 D66 0.94349 0.00000 0.00000 0.00000 0.00000 0.94350 D67 -0.10284 0.00000 0.00000 0.00000 0.00000 -0.10284 D68 3.00821 0.00000 0.00000 0.00000 0.00000 3.00822 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13584 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05098 0.00000 0.00000 0.00005 0.00005 -3.05093 D90 0.09122 0.00000 0.00000 0.00005 0.00005 0.09127 D91 0.09486 0.00000 0.00000 0.00005 0.00005 0.09492 D92 -3.04613 0.00000 0.00000 0.00005 0.00005 -3.04607 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13678 D102 0.01185 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13034 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00001 -0.00001 3.13249 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.126835D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720580 2.572131 2 9 0 -3.568669 -1.110784 1.745520 3 9 0 -7.012477 -1.111388 -1.421982 4 8 0 -0.870878 0.268619 -1.268138 5 7 0 -2.116377 2.042201 0.709445 6 7 0 1.546302 -1.023603 0.239135 7 7 0 -1.807975 2.736009 -0.408260 8 7 0 -3.470222 3.763716 0.716435 9 7 0 8.641672 0.969538 -1.663921 10 6 0 -1.557700 -0.217217 -0.142853 11 6 0 -0.888938 -1.569577 0.262746 12 6 0 -1.426308 0.804082 1.011942 13 6 0 -3.036610 -0.461812 -0.473750 14 6 0 -0.805619 -2.526570 -0.929574 15 6 0 0.475065 -1.390089 0.874467 16 6 0 -3.968623 -0.892779 0.471572 17 6 0 -3.517896 -0.264002 -1.770259 18 6 0 2.648260 -0.974212 1.063733 19 6 0 -5.305126 -1.117974 0.185334 20 6 0 -4.850770 -0.476846 -2.109091 21 6 0 -3.108921 2.666779 1.363127 22 6 0 2.400801 -1.320532 2.369783 23 6 0 -5.723943 -0.900687 -1.119198 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650073 3.756349 -0.359999 26 6 0 5.123710 -0.597753 1.256071 27 6 0 4.007690 -0.131711 -0.833808 28 6 0 6.332112 -0.203707 0.705791 29 6 0 5.211367 0.264043 -1.395377 30 6 0 6.383511 0.231332 -0.627069 31 6 0 7.628227 0.638180 -1.199046 32 1 0 -1.532965 -2.012613 1.028656 33 1 0 -0.366513 1.026409 1.160729 34 1 0 -1.844483 0.412612 1.939190 35 1 0 -0.148431 -2.116442 -1.697661 36 1 0 -1.795880 -2.689947 -1.362417 37 1 0 -0.407196 -3.492168 -0.607310 38 1 0 -1.058943 1.225538 -1.330616 39 1 0 -2.811905 0.059090 -2.526915 40 1 0 -5.991246 -1.450692 0.954953 41 1 0 -5.211341 -0.319961 -3.119400 42 1 0 -3.524132 2.297221 2.290458 43 1 0 3.083843 -1.358016 3.206309 44 1 0 -2.663324 4.517483 -1.128077 45 1 0 5.106125 -0.939091 2.285844 46 1 0 3.095968 -0.108405 -1.420050 47 1 0 7.239303 -0.232937 1.299840 48 1 0 5.250619 0.600003 -2.426194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436906 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082424 3.622696 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799538 7 N 5.939307 4.747276 6.551101 2.775888 1.351201 8 N 7.163235 4.982917 6.394297 4.786526 2.190105 9 N 9.353916 12.846963 15.793706 9.546546 11.068834 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678912 2.965562 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478722 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400748 5.650313 19 C 6.534261 2.334420 2.344899 4.868036 4.519903 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965240 3.824601 6.104844 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144293 5.871081 23 C 7.495347 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633725 11.135699 5.195171 6.600187 25 C 7.080887 5.382008 6.622177 4.019267 2.089699 26 C 4.705557 8.721251 12.438762 6.561808 7.725737 27 C 4.975188 8.063047 11.079250 4.914197 6.679200 28 C 6.080283 9.996464 13.543609 7.483486 8.741915 29 C 6.293188 9.425732 12.301011 6.083578 7.828662 30 C 6.768106 10.318737 13.486558 7.282755 8.792815 31 C 8.193122 11.708964 14.746556 8.507417 10.028506 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283209 3.894019 7.443749 2.593844 2.073045 34 H 3.416213 2.308909 6.350449 3.354936 2.059554 35 H 4.380739 4.956296 6.942712 2.528821 5.192426 36 H 4.784361 3.910986 5.450530 3.101230 5.175766 37 H 3.818526 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606489 6.396416 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858823 40 H 6.935519 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871164 3.451586 6.129386 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189219 6.696125 44 H 8.014988 6.383934 7.119388 4.613603 3.130920 45 H 4.437183 8.693300 12.674311 7.057897 7.971051 46 H 4.904182 7.446005 10.158082 3.987618 6.027304 47 H 6.780323 10.852719 14.535928 8.521802 9.646427 48 H 7.116508 9.905041 12.422593 6.238881 8.135403 6 7 8 9 10 6 N 0.000000 7 N 5.079860 0.000000 8 N 6.950666 2.254814 0.000000 9 N 7.611735 10.672030 12.655888 0.000000 10 C 3.229707 2.975671 4.499327 10.380233 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574083 2.427959 3.608926 10.418821 1.547212 13 C 4.671927 3.426352 4.411309 11.825715 1.535088 14 C 3.025942 5.382492 7.026888 10.100165 2.552972 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521371 4.314001 4.689489 12.924708 2.578071 17 C 5.500979 3.711999 4.733755 12.222440 2.548138 18 C 1.377212 5.982519 7.746251 6.865802 4.440608 19 C 6.852289 5.237901 5.242122 14.222890 3.868109 20 C 6.836347 4.740660 5.279382 13.577046 3.844191 21 C 6.045939 2.198878 1.323639 12.252349 3.604399 22 C 2.314735 6.472005 7.940532 7.775838 4.816677 23 C 7.397070 5.391270 5.495950 14.497081 4.333354 24 C 2.453501 6.693206 8.587754 5.395767 5.548770 25 C 6.388776 1.323839 1.353296 11.703419 4.126700 26 C 3.743442 7.869703 9.652424 4.833095 6.836888 27 C 2.829330 6.498220 8.573026 4.834835 5.608770 28 C 4.877907 8.726057 10.574796 3.510855 7.935334 29 C 4.214542 7.507076 9.595700 3.512382 6.900776 30 C 5.071859 8.568648 10.553615 2.592162 7.968594 31 C 6.466816 9.698874 11.688183 1.163175 9.285931 32 H 3.329170 4.968880 6.100527 10.939216 2.143943 33 H 2.951398 2.731716 4.162122 9.440830 2.159829 34 H 4.055901 3.303034 3.920211 11.101893 2.194045 35 H 2.795997 5.287998 7.172058 9.316132 2.830287 36 H 4.063477 5.509225 6.983897 11.064593 2.767392 37 H 3.259821 6.386861 7.986381 10.144223 3.502097 38 H 3.782863 1.921799 4.055495 9.709714 1.934187 39 H 5.274204 3.558436 4.967591 11.522070 2.707974 40 H 7.583498 6.073432 5.796767 15.061152 4.731064 41 H 7.578958 5.317154 5.866988 13.988823 4.713754 42 H 6.398836 3.228127 2.151990 12.861051 4.013758 43 H 3.358569 7.331851 8.682591 7.747652 5.836286 44 H 7.091817 2.103190 2.149762 11.860775 4.960893 45 H 4.107128 8.280660 9.906218 5.634146 7.129252 46 H 2.447845 5.758738 7.916612 5.654756 4.826977 47 H 5.844699 9.673959 11.445852 3.492344 8.914532 48 H 4.843763 7.645805 9.794808 3.495262 7.227358 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583064 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564974 7.047592 5.331955 3.584022 25 C 5.644013 3.477888 4.237361 6.572784 6.146236 26 C 6.171149 6.702796 8.342757 6.607142 4.731101 27 C 5.219852 5.814708 7.061216 5.377031 4.120819 28 C 7.362436 7.829588 9.446211 7.682273 5.978374 29 C 6.582193 7.081353 8.330990 6.648957 5.506442 30 C 7.544770 8.000479 9.446832 7.705915 6.308196 31 C 8.919257 9.322049 10.745920 9.012105 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948971 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035957 7.287603 6.982771 45 H 6.358555 6.879982 8.610882 6.914313 4.862314 46 H 4.565776 5.215189 6.215215 4.616327 3.711691 47 H 8.302438 8.732188 10.430360 8.657472 6.875671 48 H 7.044973 7.512907 8.580073 6.978062 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768873 4.309854 6.818473 4.531541 4.997270 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803905 1.470274 9.269668 9.172500 25 C 4.903516 4.348008 7.244139 5.577250 5.081567 26 C 9.130881 9.162283 2.511288 10.496558 10.527544 27 C 8.118177 7.584780 2.481637 9.420185 8.956437 28 C 10.326414 10.156630 3.780551 11.684694 11.534948 29 C 9.439065 8.753252 3.761651 10.724050 10.114589 30 C 10.470783 9.979484 4.273668 11.794272 11.353720 31 C 11.816164 11.197156 5.702636 13.125251 12.561721 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125304 4.782724 4.170702 5.120300 35 H 4.560350 3.845790 4.092856 5.579794 4.996953 36 H 3.363650 3.002813 5.346057 4.145050 3.845477 37 H 4.539226 4.631410 4.297476 5.500435 5.576097 38 H 4.025094 2.908345 4.931040 5.081360 4.228722 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698921 4.800972 7.092641 4.389425 5.367630 43 H 7.578423 8.339428 2.219835 8.919569 9.591039 44 H 5.790822 4.899520 7.948313 6.361018 5.539912 45 H 9.254446 9.554133 2.745157 10.622536 10.893524 46 H 7.355401 6.624958 2.668191 8.612483 7.985059 47 H 11.257842 11.186770 4.656491 12.624900 12.563844 48 H 9.778541 8.835362 4.629256 11.008872 10.163573 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072188 8.852159 0.000000 24 C 7.805587 2.539338 9.806884 0.000000 25 C 2.089705 7.664056 5.631433 7.930222 0.000000 26 C 8.856909 3.029356 11.108792 1.403345 9.055473 27 C 7.956394 3.776028 9.766138 1.402929 7.724461 28 C 9.889635 4.412638 12.213306 2.425529 9.874087 29 C 9.088986 4.958487 11.000631 2.426025 8.664320 30 C 9.999927 5.220286 12.170213 2.803607 9.700654 31 C 11.223471 6.625639 13.440794 4.232593 10.773599 32 H 4.948961 4.213326 4.838796 5.688319 6.037981 33 H 3.201964 3.824653 6.133011 4.641710 3.870378 34 H 2.648003 4.605609 5.111624 6.043716 4.137127 35 H 6.404071 4.865815 5.735766 4.895353 6.522057 36 H 6.152006 5.780721 4.323227 6.395748 6.579454 37 H 7.008178 4.632918 5.936800 5.357814 7.591617 38 H 3.679108 5.669678 5.131058 5.619073 3.143055 39 H 4.692620 7.283770 3.373841 7.427692 4.288524 40 H 5.042615 8.511471 2.162420 9.983784 6.325015 41 H 5.782199 9.438060 2.144950 9.846248 5.548935 42 H 1.081164 6.942569 5.166386 8.195482 3.149278 43 H 7.612267 1.080614 9.823251 2.949015 8.470719 44 H 3.135245 8.483090 6.222864 8.493037 1.081409 45 H 9.018906 2.733372 11.352804 2.164892 9.444905 46 H 7.344955 4.039225 8.860534 2.146571 7.005499 47 H 10.747004 5.073336 13.203915 3.408825 10.792091 48 H 9.408104 5.900111 11.153534 3.409494 8.755147 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140474 8.076870 7.519649 8.393289 33 H 5.726215 4.945005 6.825814 6.182850 7.027886 34 H 7.074123 6.498749 8.292035 7.805539 8.620814 35 H 6.231085 4.686016 7.171651 5.872438 7.023139 36 H 7.688594 6.364386 8.747750 7.604515 8.716480 37 H 6.514657 5.552944 7.612916 6.804295 7.744581 38 H 6.945541 5.268748 7.798550 6.343931 7.541454 39 H 8.815691 7.029216 9.702190 8.105263 9.391206 40 H 11.151701 10.242953 12.388794 11.574235 12.588352 41 H 11.226540 9.499994 12.161287 10.580461 11.872498 42 H 9.178017 8.508178 10.291324 9.696811 10.532865 43 H 2.922753 4.322021 4.258670 5.322870 5.301756 44 H 9.617053 8.136586 10.323303 8.953992 10.023339 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344767 3.257870 0.000000 34 H 9.981566 2.609182 1.779648 0.000000 35 H 8.265167 3.059497 4.253877 4.743353 0.000000 36 H 9.995845 2.499026 4.713879 4.530877 1.776339 37 H 9.054168 2.476454 4.852335 4.878295 1.774386 38 H 8.707998 4.034412 2.593436 3.459705 3.483186 39 H 10.540159 4.309260 4.529279 4.583337 3.537611 40 H 13.946081 4.494158 6.149471 4.651480 6.451207 41 H 13.017692 5.796713 6.603376 6.120599 5.557134 42 H 11.802719 4.912389 3.586336 2.548796 6.839655 43 H 6.636519 5.146415 4.666352 5.387867 5.922139 44 H 10.998640 6.969316 4.764617 5.189278 7.117449 45 H 4.581839 6.841819 5.922739 7.089303 6.698122 46 H 4.598652 5.572181 4.465087 5.997000 3.825626 47 H 2.674798 8.955081 7.710625 9.129111 8.192144 48 H 2.675887 8.048526 6.678324 8.332597 6.087658 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153659 4.698823 2.421696 0.000000 40 H 4.950460 6.147349 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778151 2.500402 4.299670 42 H 6.418894 7.185358 4.509749 5.359439 4.681568 43 H 6.816083 5.593357 6.664916 8.344932 9.350638 44 H 7.263224 8.337615 3.667693 4.675051 7.143752 45 H 8.000811 6.729432 7.468096 9.319560 11.188594 46 H 5.531533 4.937870 4.364709 6.013000 9.487879 47 H 9.734425 8.528116 8.826513 10.759002 13.290948 48 H 7.849110 7.215613 6.434450 8.081276 11.917090 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818816 4.166165 9.291842 0.000000 45 H 11.664051 9.217107 2.261056 10.089271 0.000000 46 H 8.481977 7.961195 4.792167 7.392803 4.297024 47 H 13.211956 11.101106 4.708319 11.248258 2.453835 48 H 10.525183 10.105622 6.344592 8.925372 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800408460 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3407 471. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2416. Iteration 1 A^-1*A deviation from orthogonality is 3.31D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000459 -0.000002412 -0.000001649 2 9 0.000000331 -0.000001739 -0.000000365 3 9 -0.000000197 0.000001080 0.000000228 4 8 -0.000000164 0.000001108 0.000000445 5 7 0.000000046 -0.000000765 0.000002319 6 7 0.000000085 -0.000000249 -0.000001122 7 7 -0.000000053 0.000000306 0.000002907 8 7 -0.000000013 -0.000000815 0.000004161 9 7 -0.000000329 0.000001788 -0.000000457 10 6 -0.000000020 0.000000049 0.000000162 11 6 0.000000072 -0.000000291 -0.000001211 12 6 0.000000144 -0.000001034 0.000001070 13 6 -0.000000070 0.000000326 0.000000133 14 6 -0.000000077 0.000000794 -0.000002149 15 6 0.000000219 -0.000000757 -0.000001248 16 6 0.000000080 -0.000000585 -0.000000025 17 6 -0.000000288 0.000001514 0.000000420 18 6 0.000000159 -0.000000889 -0.000001276 19 6 0.000000101 -0.000000355 -0.000000043 20 6 -0.000000357 0.000001787 0.000000455 21 6 0.000000136 -0.000001272 0.000003028 22 6 0.000000449 -0.000002145 -0.000001546 23 6 -0.000000161 0.000000858 0.000000188 24 6 0.000000098 -0.000000359 -0.000001073 25 6 -0.000000252 0.000000193 0.000004104 26 6 0.000000269 -0.000001016 -0.000001315 27 6 -0.000000132 0.000000885 -0.000000802 28 6 0.000000084 -0.000000495 -0.000001101 29 6 -0.000000272 0.000001409 -0.000000547 30 6 -0.000000108 0.000000777 -0.000000799 31 6 -0.000000176 0.000001319 -0.000000633 32 1 0.000000252 -0.000001010 -0.000001520 33 1 0.000000169 -0.000001115 0.000001089 34 1 0.000000301 -0.000001858 0.000000781 35 1 -0.000000218 0.000001552 -0.000001855 36 1 -0.000000140 0.000001192 -0.000002103 37 1 -0.000000002 0.000000535 -0.000003086 38 1 -0.000000286 0.000001220 0.000001366 39 1 -0.000000415 0.000002242 0.000000607 40 1 0.000000205 -0.000001091 -0.000000252 41 1 -0.000000516 0.000002714 0.000000651 42 1 0.000000325 -0.000002227 0.000002791 43 1 0.000000591 -0.000002899 -0.000001687 44 1 -0.000000323 0.000000931 0.000004726 45 1 0.000000415 -0.000001967 -0.000001635 46 1 -0.000000219 0.000001378 -0.000000536 47 1 0.000000230 -0.000000992 -0.000001330 48 1 -0.000000431 0.000002382 -0.000000267 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004726 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000093 RMS 0.000000027 Search for a local minimum. Step number 144 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 144 DE= -4.14D-11 DEPred=-6.13D-12 R= 6.75D+00 Trust test= 6.75D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 144 143 142 141 140 139 138 137 136 135 RFO step: Lambda=-1.37760959D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825943D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005182 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000343 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.630117D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720586 2.572118 2 9 0 -3.568667 -1.110798 1.745512 3 9 0 -7.012476 -1.111378 -1.421988 4 8 0 -0.870879 0.268637 -1.268135 5 7 0 -2.116384 2.042197 0.709467 6 7 0 1.546305 -1.023602 0.239126 7 7 0 -1.807987 2.736017 -0.408232 8 7 0 -3.470239 3.763705 0.716475 9 7 0 8.641685 0.969505 -1.663927 10 6 0 -1.557701 -0.217210 -0.142854 11 6 0 -0.888936 -1.569573 0.262732 12 6 0 -1.426310 0.804077 1.011951 13 6 0 -3.036610 -0.461805 -0.473753 14 6 0 -0.805615 -2.526555 -0.929598 15 6 0 0.475067 -1.390089 0.874455 16 6 0 -3.968621 -0.892782 0.471566 17 6 0 -3.517897 -0.263984 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305124 -1.117977 0.185327 20 6 0 -4.850771 -0.476827 -2.109093 21 6 0 -3.108930 2.666763 1.363156 22 6 0 2.400799 -1.320536 2.369775 23 6 0 -5.723943 -0.900678 -1.119203 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650091 3.756351 -0.359960 26 6 0 5.123696 -0.597662 1.256099 27 6 0 4.007713 -0.131807 -0.833842 28 6 0 6.332100 -0.203624 0.705818 29 6 0 5.211393 0.263938 -1.395411 30 6 0 6.383519 0.231315 -0.627074 31 6 0 7.628238 0.638155 -1.199052 32 1 0 -1.532962 -2.012618 1.028637 33 1 0 -0.366515 1.026407 1.160739 34 1 0 -1.844483 0.412597 1.939196 35 1 0 -0.148427 -2.116420 -1.697680 36 1 0 -1.795875 -2.689928 -1.362443 37 1 0 -0.407192 -3.492155 -0.607342 38 1 0 -1.058949 1.225556 -1.330605 39 1 0 -2.811907 0.059115 -2.526913 40 1 0 -5.991244 -1.450702 0.954944 41 1 0 -5.211343 -0.319933 -3.119400 42 1 0 -3.524138 2.297196 2.290485 43 1 0 3.083840 -1.358032 3.206301 44 1 0 -2.663348 4.517493 -1.128031 45 1 0 5.106096 -0.938914 2.285900 46 1 0 3.096005 -0.108569 -1.420106 47 1 0 7.239277 -0.232783 1.299892 48 1 0 5.250659 0.599822 -2.426253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082415 3.622691 6.201601 2.933889 0.000000 6 N 2.562503 5.332892 8.718930 3.128018 4.799545 7 N 5.939301 4.747271 6.551096 2.775890 1.351201 8 N 7.163226 4.982909 6.394286 4.786527 2.190105 9 N 9.353917 12.846969 15.793712 9.546556 11.068862 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678904 2.965560 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419707 2.918365 14 C 3.914635 4.098174 6.385162 2.816374 5.027737 15 C 1.750889 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737842 3.478719 17 C 6.258850 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400750 5.650315 19 C 6.534257 2.334420 2.344899 4.868036 4.519899 20 C 7.402937 4.111410 2.355364 4.135513 4.665473 21 C 5.965230 3.824594 6.104838 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144292 5.871076 23 C 7.495344 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633725 11.135702 5.195176 6.600196 25 C 7.080880 5.382001 6.622167 4.019269 2.089699 26 C 4.705557 8.721238 12.438759 6.561796 7.725698 27 C 4.975190 8.063065 11.079261 4.914227 6.679270 28 C 6.080284 9.996455 13.543607 7.483477 8.741888 29 C 6.293190 9.425749 12.301023 6.083605 7.828731 30 C 6.768108 10.318741 13.486563 7.282763 8.792837 31 C 8.193124 11.708969 14.746561 8.507427 10.028531 32 H 2.769297 2.339077 6.069833 3.304185 4.108987 33 H 3.283204 3.894018 7.443748 2.593843 2.073045 34 H 3.416202 2.308908 6.350450 3.354937 2.059554 35 H 4.380741 4.956298 6.942714 2.528822 5.192428 36 H 4.784363 3.910987 5.450531 3.101228 5.175765 37 H 3.818532 4.604531 7.068346 3.846455 5.940066 38 H 5.212961 4.606488 6.396412 0.977224 2.438640 39 H 6.468247 4.493885 4.498411 2.322931 3.858824 40 H 6.935515 2.570878 2.609187 5.840919 5.222561 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871153 3.451579 6.129383 4.880431 2.132232 43 H 2.447696 6.815488 11.109343 6.189219 6.696123 44 H 8.014982 6.383926 7.119376 4.613604 3.130920 45 H 4.437184 8.693277 12.674303 7.057873 7.970971 46 H 4.904185 7.446035 10.158101 3.987674 6.027427 47 H 6.780323 10.852702 14.535922 8.521785 9.646373 48 H 7.116510 9.905067 12.422610 6.238923 8.135509 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672065 12.655929 0.000000 10 C 3.229710 2.975671 4.499326 10.380242 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574088 2.427960 3.608926 10.418839 1.547212 13 C 4.671930 3.426350 4.411304 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100156 2.552973 15 C 1.298271 4.886959 6.492456 8.871567 2.557872 16 C 5.521373 4.313996 4.689481 12.924715 2.578070 17 C 5.500982 3.711997 4.733751 12.222448 2.548138 18 C 1.377212 5.982525 7.746255 6.865803 4.440609 19 C 6.852290 5.237895 5.242112 14.222897 3.868109 20 C 6.836350 4.740657 5.279376 13.577054 3.844191 21 C 6.045945 2.198878 1.323639 12.252382 3.604398 22 C 2.314734 6.472003 7.940528 7.775841 4.816675 23 C 7.397072 5.391265 5.495940 14.497088 4.333354 24 C 2.453501 6.693219 8.587766 5.395767 5.548773 25 C 6.388786 1.323839 1.353296 11.703462 4.126698 26 C 3.743445 7.869666 9.652379 4.833095 6.836876 27 C 2.829326 6.498301 8.573112 4.834835 5.608795 28 C 4.877909 8.726031 10.574765 3.510855 7.935325 29 C 4.214539 7.507156 9.595789 3.512382 6.900799 30 C 5.071859 8.568675 10.553646 2.592162 7.968602 31 C 6.466815 9.698906 11.688220 1.163175 9.285940 32 H 3.329169 4.968879 6.100523 10.939214 2.143943 33 H 2.951404 2.731717 4.162123 9.440850 2.159829 34 H 4.055903 3.303033 3.920210 11.101907 2.194046 35 H 2.795995 5.288001 7.172060 9.316122 2.830288 36 H 4.063476 5.509223 6.983893 11.064583 2.767391 37 H 3.259819 6.386862 7.986379 10.144208 3.502097 38 H 3.782872 1.921802 4.055497 9.709735 1.934187 39 H 5.274207 3.558436 4.967590 11.522079 2.707975 40 H 7.583499 6.073426 5.796755 15.061158 4.731064 41 H 7.578961 5.317151 5.866982 13.988832 4.713754 42 H 6.398840 3.228127 2.151989 12.861079 4.013758 43 H 3.358569 7.331852 8.682590 7.747657 5.836285 44 H 7.091828 2.103190 2.149761 11.860824 4.960891 45 H 4.107136 8.280580 9.906121 5.634145 7.129228 46 H 2.447837 5.758880 7.916757 5.654755 4.827023 47 H 5.844702 9.673905 11.445786 3.492344 8.914515 48 H 4.843758 7.645929 9.794945 3.495262 7.227394 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435247 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564980 7.047595 5.331954 3.584022 25 C 5.644012 3.477887 4.237356 6.572783 6.146238 26 C 6.171153 6.702765 8.342748 6.607165 4.731104 27 C 5.219848 5.814760 7.061236 5.376998 4.120817 28 C 7.362439 7.829566 9.446205 7.682289 5.978375 29 C 6.582189 7.081401 8.331009 6.648926 5.506440 30 C 7.544770 8.000493 9.446839 7.705908 6.308196 31 C 8.919256 9.322065 10.745928 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766333 1.089913 2.829853 4.236489 3.124686 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221859 2.408354 2.737248 3.781973 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091748 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620929 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035952 7.287603 6.982773 45 H 6.358565 6.879919 8.610864 6.914359 4.862321 46 H 4.565767 5.215281 6.215250 4.616264 3.711687 47 H 8.302443 8.732147 10.430347 8.657500 6.875674 48 H 7.044966 7.512981 8.580102 6.978013 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783488 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768867 4.309853 6.818475 4.531535 4.997268 22 C 6.660007 7.299806 1.373659 8.012122 8.564892 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269670 9.172503 25 C 4.903508 4.348003 7.244145 5.577240 5.081560 26 C 9.130872 9.162277 2.511289 10.496550 10.527540 27 C 8.118194 7.584798 2.481637 9.420200 8.956452 28 C 10.326407 10.156626 3.780552 11.684688 11.534945 29 C 9.439082 8.753269 3.761651 10.724064 10.114604 30 C 10.470789 9.979491 4.273669 11.794276 11.353727 31 C 11.816170 11.197163 5.702636 13.125257 12.561728 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139252 4.493003 3.619497 5.471715 5.749788 34 H 2.893081 4.125306 4.782722 4.170702 5.120302 35 H 4.560351 3.845792 4.092857 5.579796 4.996955 36 H 3.363651 3.002812 5.346058 4.145051 3.845476 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025092 2.908342 4.931046 5.081358 4.228718 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698917 4.800972 7.092640 4.389420 5.367629 43 H 7.578420 8.339427 2.219836 8.919565 9.591037 44 H 5.790813 4.899514 7.948321 6.361007 5.539903 45 H 9.254427 9.554121 2.745160 10.622522 10.893516 46 H 7.355430 6.624988 2.668190 8.612507 7.985083 47 H 11.257829 11.186760 4.656491 12.624889 12.563837 48 H 9.778566 8.835388 4.629256 11.008894 10.163594 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072183 8.852157 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664054 5.631424 7.930237 0.000000 26 C 8.856865 3.029355 11.108787 1.403345 9.055431 27 C 7.956469 3.776032 9.766151 1.402929 7.724551 28 C 9.889604 4.412638 12.213302 2.425529 9.874059 29 C 9.089062 4.958491 11.000645 2.426026 8.664412 30 C 9.999951 5.220288 12.170219 2.803607 9.700687 31 C 11.223500 6.625641 13.440800 4.232594 10.773638 32 H 4.948958 4.213325 4.838796 5.688319 6.037978 33 H 3.201965 3.824649 6.133011 4.641716 3.870379 34 H 2.648002 4.605602 5.111625 6.043719 4.137127 35 H 6.404072 4.865817 5.735768 4.895352 6.522059 36 H 6.152003 5.780723 4.323227 6.395747 6.579450 37 H 7.008176 4.632923 5.936800 5.357813 7.591616 38 H 3.679110 5.669679 5.131055 5.619083 3.143057 39 H 4.692621 7.283770 3.373841 7.427697 4.288522 40 H 5.042608 8.511467 2.162420 9.983785 6.325004 41 H 5.782198 9.438059 2.144950 9.846252 5.548929 42 H 1.081164 6.942561 5.166383 8.195488 3.149278 43 H 7.612264 1.080614 9.823248 2.949017 8.470720 44 H 3.135245 8.483090 6.222853 8.493054 1.081409 45 H 9.018815 2.733368 11.352794 2.164893 9.444815 46 H 7.345082 4.039230 8.860556 2.146571 7.005650 47 H 10.746942 5.073335 13.203907 3.408825 10.792029 48 H 9.408220 5.900116 11.153554 3.409494 8.755289 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393288 33 H 5.726178 4.945066 6.825788 6.182906 7.027902 34 H 7.074091 6.498793 8.292012 7.805581 8.620825 35 H 6.231109 4.685979 7.171668 5.872405 7.023131 36 H 7.688615 6.364356 8.747765 7.604487 8.716474 37 H 6.514693 5.552894 7.612942 6.804248 7.744571 38 H 6.945521 5.268802 7.798538 6.343981 7.541472 39 H 8.815686 7.029235 9.702188 8.105281 9.391214 40 H 11.151693 10.242967 12.388788 11.574248 12.588356 41 H 11.226538 9.500008 12.161287 10.580475 11.872505 42 H 9.177973 8.508246 10.291292 9.696879 10.532885 43 H 2.922749 4.322028 4.258669 5.322878 5.301761 44 H 9.617013 8.136681 10.323276 8.954092 10.023376 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344785 3.257870 0.000000 34 H 9.981579 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253878 4.743353 0.000000 36 H 9.995836 2.499027 4.713879 4.530877 1.776339 37 H 9.054155 2.476453 4.852337 4.878294 1.774386 38 H 8.708018 4.034413 2.593438 3.459707 3.483187 39 H 10.540167 4.309260 4.529279 4.583339 3.537613 40 H 13.946086 4.494158 6.149471 4.651480 6.451209 41 H 13.017700 5.796713 6.603376 6.120600 5.557137 42 H 11.802744 4.912386 3.586337 2.548795 6.839655 43 H 6.636524 5.146413 4.666351 5.387861 5.922140 44 H 10.998684 6.969314 4.764618 5.189277 7.117452 45 H 4.581838 6.841830 5.922664 7.089240 6.698167 46 H 4.598652 5.572170 4.465196 5.997078 3.825552 47 H 2.674798 8.955086 7.710577 9.129070 8.192173 48 H 2.675887 8.048517 6.678408 8.332661 6.087604 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153657 4.698822 2.421693 0.000000 40 H 4.950462 6.147349 6.059176 4.950865 0.000000 41 H 4.513224 6.281185 4.778147 2.500402 4.299670 42 H 6.418892 7.185356 4.509752 5.359440 4.681562 43 H 6.816083 5.593359 6.664920 8.344932 9.350634 44 H 7.263220 8.337615 3.667694 4.675048 7.143741 45 H 8.000853 6.729505 7.468054 9.319549 11.188580 46 H 5.531476 4.937776 4.364807 6.013032 9.487901 47 H 9.734452 8.528162 8.826485 10.758993 13.290937 48 H 7.849063 7.215539 6.434528 8.081303 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606891 0.000000 44 H 5.818807 4.166165 9.291846 0.000000 45 H 11.664045 9.217015 2.261043 10.089180 0.000000 46 H 8.481998 7.961311 4.792176 7.392962 4.297025 47 H 13.211952 11.101043 4.708315 11.248196 2.453833 48 H 10.525202 10.105729 6.344601 8.925527 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797424810 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 552. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2621 2190. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 734. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2421 770. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000512 -0.000002314 -0.000001594 2 9 0.000000325 -0.000001754 -0.000000331 3 9 -0.000000202 0.000001093 0.000000230 4 8 -0.000000298 0.000001150 0.000000526 5 7 0.000000129 -0.000000786 0.000002376 6 7 0.000000064 -0.000000102 -0.000001097 7 7 -0.000000295 0.000000321 0.000002893 8 7 0.000000113 -0.000000774 0.000004045 9 7 -0.000000269 0.000001789 -0.000000489 10 6 0.000000014 0.000000091 0.000000100 11 6 0.000000127 -0.000000283 -0.000001225 12 6 0.000000162 -0.000000974 0.000001050 13 6 -0.000000041 0.000000333 0.000000253 14 6 -0.000000084 0.000000853 -0.000002070 15 6 0.000000155 -0.000000912 -0.000001386 16 6 0.000000135 -0.000000578 -0.000000142 17 6 -0.000000312 0.000001517 0.000000398 18 6 0.000000292 -0.000000960 -0.000001252 19 6 0.000000005 -0.000000345 -0.000000120 20 6 -0.000000323 0.000001784 0.000000454 21 6 0.000000106 -0.000001449 0.000003129 22 6 0.000000433 -0.000002146 -0.000001580 23 6 -0.000000157 0.000000816 0.000000253 24 6 0.000000060 -0.000000372 -0.000001162 25 6 -0.000000154 0.000000363 0.000003947 26 6 0.000000175 -0.000001044 -0.000001357 27 6 -0.000000145 0.000000862 -0.000000559 28 6 0.000000196 -0.000000458 -0.000001271 29 6 -0.000000226 0.000001464 -0.000000545 30 6 -0.000000126 0.000000711 -0.000000711 31 6 -0.000000242 0.000001350 -0.000000585 32 1 0.000000200 -0.000001030 -0.000001541 33 1 0.000000158 -0.000001086 0.000001101 34 1 0.000000326 -0.000001895 0.000000771 35 1 -0.000000215 0.000001551 -0.000001861 36 1 -0.000000162 0.000001180 -0.000002124 37 1 0.000000020 0.000000522 -0.000003087 38 1 -0.000000230 0.000001120 0.000001457 39 1 -0.000000432 0.000002231 0.000000607 40 1 0.000000211 -0.000001081 -0.000000266 41 1 -0.000000504 0.000002710 0.000000677 42 1 0.000000298 -0.000002303 0.000002838 43 1 0.000000567 -0.000002894 -0.000001695 44 1 -0.000000320 0.000000938 0.000004713 45 1 0.000000404 -0.000001992 -0.000001645 46 1 -0.000000251 0.000001399 -0.000000539 47 1 0.000000215 -0.000001006 -0.000001368 48 1 -0.000000413 0.000002391 -0.000000216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004713 RMS 0.000001283 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 0.000000035 Search for a local minimum. Step number 145 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 145 DE= 5.68D-11 DEPred=-1.63D-11 R=-3.49D+00 Trust test=-3.49D+00 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 145 144 143 142 141 140 139 138 137 136 RFO step: Lambda=-1.86317517D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.48899 0.51101 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -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 0.000174 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.330030D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572125 2 9 0 -3.568668 -1.110792 1.745516 3 9 0 -7.012476 -1.111383 -1.421985 4 8 0 -0.870879 0.268628 -1.268136 5 7 0 -2.116380 2.042199 0.709456 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807981 2.736013 -0.408246 8 7 0 -3.470230 3.763711 0.716455 9 7 0 8.641678 0.969522 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888937 -1.569575 0.262740 12 6 0 -1.426309 0.804079 1.011946 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526562 -0.929586 15 6 0 0.475066 -1.390089 0.874461 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263993 -1.770260 18 6 0 2.648261 -0.974211 1.063730 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850770 -0.476836 -2.109092 21 6 0 -3.108926 2.666771 1.363141 22 6 0 2.400800 -1.320534 2.369779 23 6 0 -5.723943 -0.900683 -1.119201 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650081 3.756350 -0.359980 26 6 0 5.123703 -0.597708 1.256085 27 6 0 4.007701 -0.131758 -0.833825 28 6 0 6.332106 -0.203667 0.705804 29 6 0 5.211380 0.263991 -1.395394 30 6 0 6.383515 0.231324 -0.627071 31 6 0 7.628233 0.638168 -1.199049 32 1 0 -1.532964 -2.012616 1.028647 33 1 0 -0.366514 1.026408 1.160735 34 1 0 -1.844484 0.412604 1.939193 35 1 0 -0.148429 -2.116431 -1.697670 36 1 0 -1.795878 -2.689938 -1.362429 37 1 0 -0.407194 -3.492162 -0.607326 38 1 0 -1.058945 1.225547 -1.330610 39 1 0 -2.811906 0.059103 -2.526914 40 1 0 -5.991245 -1.450698 0.954948 41 1 0 -5.211341 -0.319947 -3.119400 42 1 0 -3.524136 2.297209 2.290470 43 1 0 3.083842 -1.358023 3.206305 44 1 0 -2.663334 4.517489 -1.128054 45 1 0 5.106111 -0.939004 2.285872 46 1 0 3.095986 -0.108485 -1.420077 47 1 0 7.239290 -0.232861 1.299866 48 1 0 5.250639 0.599914 -2.426223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082419 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939304 4.747275 6.551099 2.775889 1.351201 8 N 7.163230 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846966 15.793709 9.546551 11.068847 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965235 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135701 5.195173 6.600192 25 C 7.080883 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721245 12.438761 6.561801 7.725718 27 C 4.975189 8.063056 11.079255 4.914211 6.679235 28 C 6.080284 9.996460 13.543608 7.483481 8.741902 29 C 6.293189 9.425740 12.301017 6.083591 7.828696 30 C 6.768107 10.318739 13.486561 7.282759 8.792826 31 C 8.193123 11.708967 14.746558 8.507422 10.028518 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528822 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212961 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871159 3.451583 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014984 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693289 12.674307 7.057885 7.971012 46 H 4.904183 7.446020 10.158091 3.987645 6.027364 47 H 6.780323 10.852711 14.535925 8.521793 9.646401 48 H 7.116509 9.905054 12.422601 6.238901 8.135455 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672047 12.655908 0.000000 10 C 3.229709 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418830 1.547212 13 C 4.671928 3.426351 4.411307 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100161 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.313999 4.689486 12.924712 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222893 3.868109 20 C 6.836348 4.740659 5.279379 13.577050 3.844191 21 C 6.045942 2.198878 1.323639 12.252366 3.604398 22 C 2.314734 6.472003 7.940530 7.775839 4.816676 23 C 7.397071 5.391268 5.495946 14.497084 4.333354 24 C 2.453501 6.693212 8.587760 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703439 4.126699 26 C 3.743443 7.869684 9.652402 4.833095 6.836882 27 C 2.829328 6.498260 8.573068 4.834835 5.608782 28 C 4.877908 8.726044 10.574781 3.510855 7.935330 29 C 4.214541 7.507115 9.595743 3.512382 6.900787 30 C 5.071859 8.568661 10.553630 2.592162 7.968598 31 C 6.466815 9.698889 11.688201 1.163175 9.285935 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440840 2.159829 34 H 4.055902 3.303034 3.920211 11.101901 2.194045 35 H 2.795996 5.288000 7.172059 9.316127 2.830288 36 H 4.063477 5.509224 6.983895 11.064588 2.767392 37 H 3.259820 6.386861 7.986380 10.144215 3.502097 38 H 3.782867 1.921801 4.055495 9.709724 1.934187 39 H 5.274205 3.558436 4.967590 11.522074 2.707974 40 H 7.583498 6.073430 5.796762 15.061155 4.731064 41 H 7.578960 5.317153 5.866985 13.988827 4.713754 42 H 6.398839 3.228127 2.151990 12.861066 4.013758 43 H 3.358569 7.331851 8.682590 7.747654 5.836285 44 H 7.091822 2.103190 2.149761 11.860798 4.960892 45 H 4.107132 8.280620 9.906170 5.634145 7.129240 46 H 2.447841 5.758807 7.916683 5.654756 4.826999 47 H 5.844701 9.673932 11.445819 3.492344 8.914524 48 H 4.843760 7.645865 9.794875 3.495262 7.227375 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702781 8.342752 6.607153 4.731102 27 C 5.219850 5.814734 7.061226 5.377015 4.120818 28 C 7.362437 7.829578 9.446208 7.682281 5.978374 29 C 6.582191 7.081377 8.331000 6.648941 5.506441 30 C 7.544770 8.000486 9.446835 7.705911 6.308196 31 C 8.919257 9.322057 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358560 6.879951 8.610873 6.914335 4.862317 46 H 4.565771 5.215234 6.215232 4.616296 3.711689 47 H 8.302440 8.732168 10.430353 8.657486 6.875672 48 H 7.044969 7.512944 8.580087 6.978038 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818474 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903513 4.348006 7.244141 5.577246 5.081564 26 C 9.130877 9.162280 2.511288 10.496554 10.527542 27 C 8.118186 7.584788 2.481637 9.420192 8.956444 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439073 8.753260 3.761651 10.724057 10.114596 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125254 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254437 9.554127 2.745158 10.622529 10.893520 46 H 7.355415 6.624972 2.668190 8.612495 7.985071 47 H 11.257836 11.186765 4.656491 12.624895 12.563840 48 H 9.778553 8.835374 4.629256 11.008883 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805591 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631430 7.930229 0.000000 26 C 8.856888 3.029356 11.108789 1.403345 9.055452 27 C 7.956431 3.776030 9.766144 1.402929 7.724504 28 C 9.889620 4.412638 12.213304 2.425529 9.874073 29 C 9.089024 4.958489 11.000638 2.426025 8.664365 30 C 9.999939 5.220287 12.170216 2.803607 9.700670 31 C 11.223485 6.625640 13.440797 4.232593 10.773617 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648002 4.605606 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357813 7.591617 38 H 3.679109 5.669678 5.131057 5.619077 3.143056 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042612 8.511469 2.162420 9.983784 6.325011 41 H 5.782198 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166384 8.195486 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222860 8.493044 1.081409 45 H 9.018862 2.733370 11.352799 2.164892 9.444860 46 H 7.345018 4.039228 8.860544 2.146571 7.005572 47 H 10.746974 5.073336 13.203911 3.408825 10.792060 48 H 9.408161 5.900113 11.153544 3.409494 8.755216 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076872 7.519647 8.393289 33 H 5.726197 4.945035 6.825801 6.182878 7.027894 34 H 7.074108 6.498771 8.292024 7.805560 8.620820 35 H 6.231097 4.685998 7.171659 5.872422 7.023135 36 H 7.688604 6.364372 8.747757 7.604501 8.716477 37 H 6.514674 5.552919 7.612928 6.804271 7.744576 38 H 6.945530 5.268774 7.798543 6.343955 7.541463 39 H 8.815689 7.029225 9.702189 8.105271 9.391209 40 H 11.151697 10.242960 12.388791 11.574242 12.588354 41 H 11.226538 9.500000 12.161287 10.580468 11.872501 42 H 9.177996 8.508211 10.291309 9.696845 10.532875 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617032 8.136632 10.323289 8.954040 10.023356 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344776 3.257870 0.000000 34 H 9.981573 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708007 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451208 41 H 13.017695 5.796713 6.603376 6.120599 5.557135 42 H 11.802732 4.912387 3.586336 2.548796 6.839655 43 H 6.636521 5.146414 4.666351 5.387865 5.922139 44 H 10.998660 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841825 5.922702 7.089273 6.698144 46 H 4.598652 5.572176 4.465141 5.997039 3.825589 47 H 2.674798 8.955084 7.710602 9.129092 8.192158 48 H 2.675887 8.048522 6.678366 8.332629 6.087631 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681565 43 H 6.816083 5.593358 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000832 6.729467 7.468074 9.319555 11.188587 46 H 5.531505 4.937823 4.364757 6.013015 9.487889 47 H 9.734439 8.528138 8.826498 10.758997 13.290943 48 H 7.849087 7.215576 6.434488 8.081289 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818812 4.166165 9.291843 0.000000 45 H 11.664048 9.217063 2.261050 10.089226 0.000000 46 H 8.481987 7.961252 4.792172 7.392881 4.297025 47 H 13.211954 11.101076 4.708317 11.248226 2.453834 48 H 10.525192 10.105675 6.344596 8.925447 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798873763 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3315. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3315. Iteration 1 A^-1*A deviation from orthogonality is 3.28D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000491 -0.000002393 -0.000001634 2 9 0.000000318 -0.000001744 -0.000000371 3 9 -0.000000243 0.000001077 0.000000220 4 8 -0.000000235 0.000001157 0.000000488 5 7 0.000000002 -0.000000613 0.000002267 6 7 0.000000061 -0.000000195 -0.000001119 7 7 -0.000000187 0.000000239 0.000003035 8 7 -0.000000099 -0.000000730 0.000004235 9 7 -0.000000379 0.000001762 -0.000000436 10 6 -0.000000055 0.000000068 0.000000153 11 6 0.000000080 -0.000000290 -0.000001219 12 6 0.000000127 -0.000000950 0.000001085 13 6 -0.000000111 0.000000312 0.000000123 14 6 -0.000000080 0.000000812 -0.000002127 15 6 0.000000214 -0.000000805 -0.000001293 16 6 0.000000171 -0.000000559 -0.000000104 17 6 -0.000000238 0.000001509 0.000000503 18 6 0.000000201 -0.000000926 -0.000001283 19 6 0.000000079 -0.000000361 -0.000000028 20 6 -0.000000311 0.000001798 0.000000434 21 6 0.000000263 -0.000001552 0.000003101 22 6 0.000000438 -0.000002133 -0.000001536 23 6 -0.000000156 0.000000844 0.000000204 24 6 0.000000128 -0.000000360 -0.000001084 25 6 -0.000000051 0.000000186 0.000003883 26 6 0.000000164 -0.000001025 -0.000001332 27 6 -0.000000173 0.000000845 -0.000000671 28 6 0.000000087 -0.000000532 -0.000000980 29 6 -0.000000392 0.000001422 -0.000000648 30 6 -0.000000222 0.000000720 -0.000000729 31 6 0.000000133 0.000001442 -0.000000768 32 1 0.000000245 -0.000001018 -0.000001531 33 1 0.000000148 -0.000001114 0.000001096 34 1 0.000000328 -0.000001869 0.000000758 35 1 -0.000000220 0.000001547 -0.000001853 36 1 -0.000000137 0.000001190 -0.000002106 37 1 0.000000006 0.000000533 -0.000003087 38 1 -0.000000244 0.000001165 0.000001381 39 1 -0.000000442 0.000002233 0.000000613 40 1 0.000000196 -0.000001091 -0.000000256 41 1 -0.000000521 0.000002713 0.000000654 42 1 0.000000309 -0.000002225 0.000002783 43 1 0.000000576 -0.000002897 -0.000001695 44 1 -0.000000341 0.000000982 0.000004697 45 1 0.000000418 -0.000001948 -0.000001654 46 1 -0.000000218 0.000001371 -0.000000547 47 1 0.000000266 -0.000000970 -0.000001339 48 1 -0.000000395 0.000002378 -0.000000280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004697 RMS 0.000001281 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 0.000000041 Search for a local minimum. Step number 146 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 146 DE= 1.82D-12 DEPred=-1.33D-11 R=-1.37D-01 Trust test=-1.37D-01 RLast= 8.91D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 146 145 144 143 142 141 140 139 138 137 RFO step: Lambda=-2.88599129D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42382 0.57618 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 0.00000 2.04735 R36 2.61982 0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 -0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 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1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 -0.00000 0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 -0.00000 0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 -0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 -0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 -0.00000 -0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 -0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 0.00000 -0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 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-3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000104 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.251725D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572122 2 9 0 -3.568668 -1.110798 1.745513 3 9 0 -7.012476 -1.111381 -1.421989 4 8 0 -0.870879 0.268634 -1.268134 5 7 0 -2.116383 2.042198 0.709463 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807984 2.736015 -0.408237 8 7 0 -3.470234 3.763708 0.716467 9 7 0 8.641682 0.969512 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262736 12 6 0 -1.426311 0.804078 1.011950 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526558 -0.929592 15 6 0 0.475067 -1.390089 0.874458 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517897 -0.263987 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850770 -0.476830 -2.109093 21 6 0 -3.108929 2.666767 1.363150 22 6 0 2.400799 -1.320534 2.369777 23 6 0 -5.723943 -0.900681 -1.119203 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650085 3.756352 -0.359968 26 6 0 5.123699 -0.597681 1.256093 27 6 0 4.007707 -0.131787 -0.833835 28 6 0 6.332103 -0.203642 0.705812 29 6 0 5.211387 0.263959 -1.395405 30 6 0 6.383517 0.231318 -0.627073 31 6 0 7.628236 0.638160 -1.199052 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366516 1.026407 1.160739 34 1 0 -1.844485 0.412600 1.939196 35 1 0 -0.148429 -2.116424 -1.697676 36 1 0 -1.795876 -2.689932 -1.362436 37 1 0 -0.407192 -3.492158 -0.607335 38 1 0 -1.058947 1.225553 -1.330605 39 1 0 -2.811906 0.059112 -2.526913 40 1 0 -5.991245 -1.450703 0.954944 41 1 0 -5.211341 -0.319938 -3.119401 42 1 0 -3.524138 2.297202 2.290478 43 1 0 3.083841 -1.358026 3.206303 44 1 0 -2.663339 4.517492 -1.128040 45 1 0 5.106102 -0.938951 2.285888 46 1 0 3.095996 -0.108535 -1.420094 47 1 0 7.239283 -0.232815 1.299880 48 1 0 5.250650 0.599859 -2.426241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799544 7 N 5.939301 4.747275 6.551098 2.775889 1.351201 8 N 7.163227 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846969 15.793710 9.546554 11.068856 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600195 25 C 7.080880 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561798 7.725707 27 C 4.975189 8.063062 11.079258 4.914220 6.679256 28 C 6.080284 9.996458 13.543607 7.483479 8.741894 29 C 6.293190 9.425746 12.301020 6.083599 7.828717 30 C 6.768107 10.318741 13.486562 7.282761 8.792833 31 C 8.193124 11.708969 14.746560 8.507425 10.028526 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942712 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818532 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451583 6.129383 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696123 44 H 8.014981 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693283 12.674305 7.057878 7.970988 46 H 4.904184 7.446029 10.158096 3.987662 6.027401 47 H 6.780323 10.852706 14.535923 8.521788 9.646385 48 H 7.116509 9.905062 12.422605 6.238914 8.135487 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672057 12.655920 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418836 1.547212 13 C 4.671929 3.426351 4.411306 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689485 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222445 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237898 5.242117 14.222895 3.868109 20 C 6.836349 4.740658 5.279378 13.577051 3.844191 21 C 6.045944 2.198878 1.323639 12.252376 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397072 5.391268 5.495945 14.497086 4.333354 24 C 2.453501 6.693215 8.587763 5.395767 5.548773 25 C 6.388783 1.323839 1.353296 11.703451 4.126699 26 C 3.743444 7.869673 9.652388 4.833095 6.836879 27 C 2.829327 6.498283 8.573093 4.834835 5.608790 28 C 4.877909 8.726035 10.574771 3.510855 7.935327 29 C 4.214540 7.507138 9.595769 3.512382 6.900795 30 C 5.071859 8.568668 10.553639 2.592162 7.968600 31 C 6.466816 9.698898 11.688212 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440847 2.159829 34 H 4.055904 3.303034 3.920211 11.101907 2.194045 35 H 2.795995 5.288000 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983895 11.064585 2.767392 37 H 3.259819 6.386861 7.986380 10.144210 3.502097 38 H 3.782868 1.921801 4.055496 9.709730 1.934187 39 H 5.274206 3.558435 4.967589 11.522076 2.707974 40 H 7.583499 6.073429 5.796762 15.061157 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398841 3.228127 2.151990 12.861075 4.013758 43 H 3.358569 7.331850 8.682589 7.747656 5.836285 44 H 7.091824 2.103190 2.149762 11.860811 4.960892 45 H 4.107134 8.280596 9.906141 5.634145 7.129233 46 H 2.447839 5.758849 7.916726 5.654756 4.827013 47 H 5.844702 9.673916 11.445799 3.492344 8.914519 48 H 4.843759 7.645902 9.794916 3.495262 7.227386 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940442 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702773 8.342750 6.607160 4.731103 27 C 5.219849 5.814750 7.061231 5.377005 4.120818 28 C 7.362438 7.829572 9.446206 7.682286 5.978375 29 C 6.582190 7.081392 8.331005 6.648932 5.506440 30 C 7.544770 8.000491 9.446837 7.705909 6.308196 31 C 8.919257 9.322063 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358563 6.879933 8.610868 6.914349 4.862319 46 H 4.565769 5.215262 6.215242 4.616276 3.711687 47 H 8.302442 8.732156 10.430349 8.657494 6.875673 48 H 7.044967 7.512967 8.580095 6.978023 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531538 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081563 26 C 9.130874 9.162278 2.511289 10.496552 10.527541 27 C 8.118191 7.584793 2.481637 9.420197 8.956448 28 C 10.326409 10.156627 3.780551 11.684690 11.534945 29 C 9.439078 8.753265 3.761651 10.724061 10.114600 30 C 10.470788 9.979489 4.273669 11.794276 11.353724 31 C 11.816169 11.197161 5.702636 13.125256 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389422 5.367628 43 H 7.578421 8.339427 2.219836 8.919567 9.591037 44 H 5.790819 4.899516 7.948317 6.361013 5.539908 45 H 9.254432 9.554123 2.745159 10.622526 10.893517 46 H 7.355424 6.624980 2.668190 8.612502 7.985077 47 H 11.257832 11.186762 4.656491 12.624892 12.563838 48 H 9.778561 8.835381 4.629256 11.008889 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805594 2.539339 9.806886 0.000000 25 C 2.089705 7.664053 5.631429 7.930232 0.000000 26 C 8.856875 3.029355 11.108788 1.403345 9.055438 27 C 7.956454 3.776031 9.766148 1.402929 7.724530 28 C 9.889612 4.412638 12.213303 2.425529 9.874063 29 C 9.089046 4.958490 11.000641 2.426026 8.664391 30 C 9.999946 5.220287 12.170217 2.803607 9.700678 31 C 11.223494 6.625641 13.440799 4.232594 10.773628 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641716 3.870379 34 H 2.648002 4.605604 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619079 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325010 41 H 5.782197 9.438059 2.144950 9.846250 5.548931 42 H 1.081164 6.942563 5.166383 8.195489 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470718 44 H 3.135245 8.483088 6.222859 8.493048 1.081409 45 H 9.018835 2.733369 11.352796 2.164893 9.444832 46 H 7.345056 4.039229 8.860550 2.146571 7.005617 47 H 10.746956 5.073335 13.203909 3.408825 10.792040 48 H 9.408196 5.900115 11.153549 3.409494 8.755258 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726187 4.945055 6.825795 6.182896 7.027900 34 H 7.074100 6.498785 8.292019 7.805574 8.620824 35 H 6.231104 4.685986 7.171664 5.872411 7.023133 36 H 7.688610 6.364362 8.747761 7.604492 8.716475 37 H 6.514684 5.552903 7.612935 6.804256 7.744572 38 H 6.945523 5.268789 7.798538 6.343969 7.541467 39 H 8.815687 7.029230 9.702187 8.105276 9.391211 40 H 11.151695 10.242964 12.388790 11.574246 12.588356 41 H 11.226537 9.500004 12.161286 10.580471 11.872502 42 H 9.177984 8.508233 10.291301 9.696866 10.532883 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617019 8.136659 10.323279 8.954068 10.023366 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344783 3.257870 0.000000 34 H 9.981579 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530876 1.776339 37 H 9.054157 2.476453 4.852336 4.878295 1.774386 38 H 8.708012 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309261 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802741 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666350 5.387864 5.922140 44 H 10.998672 6.969315 4.764618 5.189277 7.117450 45 H 4.581838 6.841828 5.922680 7.089256 6.698158 46 H 4.598653 5.572172 4.465175 5.997063 3.825567 47 H 2.674798 8.955086 7.710588 9.129081 8.192167 48 H 2.675887 8.048519 6.678392 8.332649 6.087615 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143747 45 H 8.000844 6.729489 7.468060 9.319551 11.188584 46 H 5.531488 4.937794 4.364785 6.013024 9.487896 47 H 9.734447 8.528151 8.826489 10.758994 13.290940 48 H 7.849073 7.215553 6.434510 8.081296 11.917106 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818811 4.166165 9.291842 0.000000 45 H 11.664046 9.217036 2.261046 10.089197 0.000000 46 H 8.481992 7.961288 4.792174 7.392927 4.297025 47 H 13.211952 11.101058 4.708317 11.248206 2.453833 48 H 10.525197 10.105708 6.344599 8.925492 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797598989 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 2427. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3160 609. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2427. Iteration 1 A^-1*A deviation from orthogonality is 4.07D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000481 -0.000002386 -0.000001651 2 9 0.000000335 -0.000001748 -0.000000337 3 9 -0.000000171 0.000001089 0.000000239 4 8 -0.000000222 0.000001118 0.000000469 5 7 0.000000108 -0.000000813 0.000002317 6 7 0.000000124 -0.000000186 -0.000001138 7 7 -0.000000136 0.000000337 0.000002876 8 7 0.000000062 -0.000000786 0.000004084 9 7 -0.000000285 0.000001793 -0.000000478 10 6 0.000000014 0.000000071 0.000000135 11 6 0.000000105 -0.000000288 -0.000001230 12 6 0.000000145 -0.000001009 0.000001053 13 6 -0.000000026 0.000000340 0.000000179 14 6 -0.000000072 0.000000816 -0.000002127 15 6 0.000000144 -0.000000828 -0.000001239 16 6 0.000000045 -0.000000592 -0.000000047 17 6 -0.000000319 0.000001517 0.000000377 18 6 0.000000216 -0.000000934 -0.000001257 19 6 0.000000071 -0.000000348 -0.000000080 20 6 -0.000000366 0.000001776 0.000000473 21 6 0.000000082 -0.000001294 0.000003076 22 6 0.000000448 -0.000002121 -0.000001561 23 6 -0.000000164 0.000000845 0.000000192 24 6 0.000000086 -0.000000357 -0.000001116 25 6 -0.000000247 0.000000233 0.000004091 26 6 0.000000217 -0.000001026 -0.000001338 27 6 -0.000000121 0.000000871 -0.000000693 28 6 0.000000144 -0.000000470 -0.000001186 29 6 -0.000000231 0.000001435 -0.000000538 30 6 -0.000000104 0.000000763 -0.000000784 31 6 -0.000000285 0.000001305 -0.000000575 32 1 0.000000230 -0.000001023 -0.000001519 33 1 0.000000176 -0.000001104 0.000001096 34 1 0.000000304 -0.000001880 0.000000785 35 1 -0.000000220 0.000001551 -0.000001852 36 1 -0.000000151 0.000001188 -0.000002111 37 1 0.000000005 0.000000531 -0.000003081 38 1 -0.000000264 0.000001192 0.000001404 39 1 -0.000000412 0.000002239 0.000000606 40 1 0.000000208 -0.000001085 -0.000000262 41 1 -0.000000505 0.000002711 0.000000664 42 1 0.000000310 -0.000002267 0.000002822 43 1 0.000000573 -0.000002895 -0.000001697 44 1 -0.000000317 0.000000925 0.000004722 45 1 0.000000416 -0.000001991 -0.000001643 46 1 -0.000000232 0.000001401 -0.000000537 47 1 0.000000223 -0.000001011 -0.000001353 48 1 -0.000000423 0.000002396 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004722 RMS 0.000001282 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 0.000000014 Search for a local minimum. Step number 147 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 147 DE= 2.18D-11 DEPred=-1.25D-11 R=-1.74D+00 Trust test=-1.74D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 147 146 145 144 143 142 141 140 139 138 RFO step: Lambda=-2.76178874D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77139 0.22861 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000371 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-9.064080D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720584 2.572123 2 9 0 -3.568668 -1.110796 1.745514 3 9 0 -7.012476 -1.111381 -1.421987 4 8 0 -0.870879 0.268632 -1.268135 5 7 0 -2.116381 2.042198 0.709461 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807982 2.736015 -0.408239 8 7 0 -3.470232 3.763709 0.716464 9 7 0 8.641680 0.969516 -1.663926 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262737 12 6 0 -1.426310 0.804078 1.011949 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805617 -2.526559 -0.929591 15 6 0 0.475067 -1.390089 0.874459 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517897 -0.263989 -1.770260 18 6 0 2.648261 -0.974211 1.063729 19 6 0 -5.305125 -1.117977 0.185328 20 6 0 -4.850770 -0.476831 -2.109093 21 6 0 -3.108927 2.666768 1.363148 22 6 0 2.400799 -1.320534 2.369778 23 6 0 -5.723943 -0.900681 -1.119202 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756351 -0.359971 26 6 0 5.123700 -0.597687 1.256091 27 6 0 4.007706 -0.131780 -0.833833 28 6 0 6.332103 -0.203647 0.705810 29 6 0 5.211385 0.263967 -1.395402 30 6 0 6.383516 0.231320 -0.627073 31 6 0 7.628235 0.638163 -1.199051 32 1 0 -1.532963 -2.012617 1.028643 33 1 0 -0.366515 1.026407 1.160738 34 1 0 -1.844484 0.412601 1.939195 35 1 0 -0.148429 -2.116426 -1.697675 36 1 0 -1.795877 -2.689934 -1.362435 37 1 0 -0.407193 -3.492159 -0.607333 38 1 0 -1.058946 1.225551 -1.330607 39 1 0 -2.811906 0.059109 -2.526913 40 1 0 -5.991245 -1.450701 0.954945 41 1 0 -5.211342 -0.319940 -3.119400 42 1 0 -3.524137 2.297204 2.290476 43 1 0 3.083841 -1.358026 3.206304 44 1 0 -2.663337 4.517491 -1.128044 45 1 0 5.106104 -0.938963 2.285884 46 1 0 3.095994 -0.108524 -1.420091 47 1 0 7.239284 -0.232825 1.299877 48 1 0 5.250647 0.599872 -2.426237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082417 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799543 7 N 5.939302 4.747275 6.551099 2.775889 1.351201 8 N 7.163228 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793710 9.546553 11.068853 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600193 25 C 7.080881 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561798 7.725709 27 C 4.975189 8.063060 11.079257 4.914218 6.679250 28 C 6.080284 9.996458 13.543607 7.483479 8.741895 29 C 6.293190 9.425744 12.301019 6.083597 7.828711 30 C 6.768107 10.318741 13.486561 7.282760 8.792830 31 C 8.193124 11.708969 14.746559 8.507424 10.028523 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894019 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450531 3.101229 5.175766 37 H 3.818531 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451584 6.129383 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189219 6.696123 44 H 8.014982 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693284 12.674305 7.057879 7.970993 46 H 4.904184 7.446027 10.158095 3.987658 6.027392 47 H 6.780323 10.852707 14.535924 8.521789 9.646388 48 H 7.116509 9.905060 12.422604 6.238910 8.135479 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672053 12.655915 0.000000 10 C 3.229709 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418834 1.547212 13 C 4.671929 3.426351 4.411307 11.825721 1.535088 14 C 3.025941 5.382493 7.026887 10.100159 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924713 2.578071 17 C 5.500981 3.711998 4.733753 12.222445 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222895 3.868109 20 C 6.836349 4.740658 5.279379 13.577051 3.844191 21 C 6.045943 2.198878 1.323639 12.252372 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693214 8.587761 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703447 4.126699 26 C 3.743444 7.869674 9.652390 4.833095 6.836879 27 C 2.829327 6.498277 8.573086 4.834835 5.608788 28 C 4.877908 8.726036 10.574772 3.510855 7.935328 29 C 4.214540 7.507132 9.595762 3.512382 6.900793 30 C 5.071859 8.568665 10.553635 2.592162 7.968599 31 C 6.466816 9.698894 11.688208 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440845 2.159829 34 H 4.055903 3.303034 3.920211 11.101905 2.194045 35 H 2.795996 5.288000 7.172059 9.316125 2.830288 36 H 4.063476 5.509224 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144212 3.502097 38 H 3.782868 1.921801 4.055495 9.709728 1.934187 39 H 5.274206 3.558436 4.967589 11.522075 2.707974 40 H 7.583498 6.073430 5.796762 15.061156 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398840 3.228127 2.151990 12.861072 4.013758 43 H 3.358569 7.331850 8.682589 7.747656 5.836285 44 H 7.091823 2.103190 2.149761 11.860806 4.960892 45 H 4.107133 8.280601 9.906147 5.634145 7.129234 46 H 2.447839 5.758838 7.916715 5.654756 4.827010 47 H 5.844702 9.673918 11.445802 3.492344 8.914520 48 H 4.843759 7.645892 9.794905 3.495262 7.227383 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702774 8.342750 6.607159 4.731103 27 C 5.219849 5.814746 7.061230 5.377007 4.120818 28 C 7.362438 7.829573 9.446206 7.682285 5.978375 29 C 6.582190 7.081388 8.331004 6.648934 5.506440 30 C 7.544770 8.000489 9.446836 7.705910 6.308196 31 C 8.919257 9.322061 10.745925 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358562 6.879937 8.610869 6.914346 4.862319 46 H 4.565769 5.215255 6.215240 4.616281 3.711688 47 H 8.302442 8.732158 10.430350 8.657492 6.875673 48 H 7.044968 7.512961 8.580093 6.978027 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244141 5.577246 5.081564 26 C 9.130875 9.162279 2.511289 10.496553 10.527541 27 C 8.118189 7.584792 2.481637 9.420195 8.956447 28 C 10.326409 10.156627 3.780551 11.684690 11.534946 29 C 9.439077 8.753263 3.761651 10.724060 10.114599 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816169 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782724 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367628 43 H 7.578421 8.339427 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539908 45 H 9.254433 9.554124 2.745159 10.622526 10.893518 46 H 7.355422 6.624979 2.668190 8.612500 7.985076 47 H 11.257833 11.186763 4.656491 12.624892 12.563838 48 H 9.778559 8.835379 4.629256 11.008887 10.163587 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805593 2.539339 9.806886 0.000000 25 C 2.089705 7.664053 5.631429 7.930230 0.000000 26 C 8.856877 3.029355 11.108788 1.403345 9.055440 27 C 7.956448 3.776030 9.766147 1.402929 7.724523 28 C 9.889612 4.412638 12.213303 2.425529 9.874064 29 C 9.089040 4.958489 11.000640 2.426026 8.664383 30 C 9.999943 5.220287 12.170217 2.803607 9.700675 31 C 11.223491 6.625641 13.440798 4.232594 10.773623 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641715 3.870379 34 H 2.648002 4.605605 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522057 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166383 8.195487 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470718 44 H 3.135245 8.483087 6.222859 8.493046 1.081409 45 H 9.018840 2.733369 11.352797 2.164893 9.444838 46 H 7.345046 4.039229 8.860549 2.146571 7.005605 47 H 10.746959 5.073336 13.203910 3.408825 10.792043 48 H 9.408187 5.900114 11.153548 3.409494 8.755247 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393289 33 H 5.726188 4.945050 6.825795 6.182891 7.027898 34 H 7.074101 6.498782 8.292019 7.805570 8.620823 35 H 6.231102 4.685989 7.171664 5.872414 7.023134 36 H 7.688609 6.364365 8.747761 7.604494 8.716476 37 H 6.514683 5.552907 7.612934 6.804260 7.744573 38 H 6.945525 5.268785 7.798539 6.343965 7.541465 39 H 8.815687 7.029229 9.702188 8.105275 9.391211 40 H 11.151695 10.242963 12.388790 11.574244 12.588355 41 H 11.226538 9.500003 12.161286 10.580470 11.872502 42 H 9.177986 8.508227 10.291302 9.696860 10.532880 43 H 2.922750 4.322026 4.258670 5.322875 5.301759 44 H 9.617021 8.136651 10.323280 8.954060 10.023362 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257870 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499026 4.713879 4.530876 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708010 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802737 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666350 5.387864 5.922140 44 H 10.998667 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841827 5.922685 7.089259 6.698155 46 H 4.598653 5.572173 4.465166 5.997057 3.825572 47 H 2.674798 8.955085 7.710591 9.129083 8.192165 48 H 2.675887 8.048519 6.678385 8.332644 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593359 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000842 6.729484 7.468063 9.319552 11.188584 46 H 5.531492 4.937801 4.364778 6.013022 9.487894 47 H 9.734445 8.528149 8.826490 10.758995 13.290940 48 H 7.849076 7.215559 6.434505 8.081295 11.917104 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664046 9.217042 2.261047 10.089202 0.000000 46 H 8.481991 7.961279 4.792174 7.392915 4.297025 47 H 13.211952 11.101061 4.708317 11.248209 2.453834 48 H 10.525196 10.105699 6.344598 8.925480 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797945126 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.46D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1908. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.58D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000478 -0.000002368 -0.000001625 2 9 0.000000351 -0.000001754 -0.000000301 3 9 -0.000000106 0.000001099 0.000000252 4 8 -0.000000199 0.000001065 0.000000459 5 7 0.000000190 -0.000000973 0.000002392 6 7 0.000000171 -0.000000172 -0.000001126 7 7 -0.000000066 0.000000433 0.000002694 8 7 0.000000221 -0.000000900 0.000003966 9 7 -0.000000276 0.000001793 -0.000000483 10 6 0.000000079 0.000000068 0.000000110 11 6 0.000000119 -0.000000297 -0.000001241 12 6 0.000000174 -0.000001089 0.000001039 13 6 0.000000057 0.000000362 0.000000242 14 6 -0.000000074 0.000000819 -0.000002116 15 6 0.000000121 -0.000000832 -0.000001248 16 6 -0.000000054 -0.000000629 0.000000002 17 6 -0.000000412 0.000001528 0.000000243 18 6 0.000000244 -0.000000915 -0.000001241 19 6 0.000000040 -0.000000338 -0.000000150 20 6 -0.000000402 0.000001760 0.000000514 21 6 -0.000000123 -0.000001026 0.000003067 22 6 0.000000454 -0.000002128 -0.000001615 23 6 -0.000000167 0.000000843 0.000000198 24 6 0.000000051 -0.000000361 -0.000001127 25 6 -0.000000422 0.000000292 0.000004283 26 6 0.000000158 -0.000001021 -0.000001348 27 6 -0.000000128 0.000000845 -0.000000642 28 6 0.000000145 -0.000000480 -0.000001118 29 6 -0.000000307 0.000001416 -0.000000573 30 6 -0.000000119 0.000000754 -0.000000777 31 6 -0.000000202 0.000001334 -0.000000611 32 1 0.000000209 -0.000001023 -0.000001511 33 1 0.000000198 -0.000001089 0.000001094 34 1 0.000000281 -0.000001887 0.000000813 35 1 -0.000000213 0.000001559 -0.000001861 36 1 -0.000000167 0.000001188 -0.000002116 37 1 0.000000004 0.000000534 -0.000003080 38 1 -0.000000289 0.000001230 0.000001420 39 1 -0.000000387 0.000002248 0.000000604 40 1 0.000000226 -0.000001083 -0.000000262 41 1 -0.000000490 0.000002713 0.000000677 42 1 0.000000323 -0.000002305 0.000002845 43 1 0.000000566 -0.000002899 -0.000001699 44 1 -0.000000293 0.000000878 0.000004738 45 1 0.000000422 -0.000001970 -0.000001637 46 1 -0.000000217 0.000001387 -0.000000544 47 1 0.000000237 -0.000000991 -0.000001343 48 1 -0.000000411 0.000002384 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004738 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000252 RMS 0.000000041 Search for a local minimum. Step number 148 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 148 Trust test= 0.00D+00 RLast= 1.18D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 148 147 146 145 144 143 142 141 140 139 RFO step: Lambda=-1.48772734D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 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1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 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-0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000038 0.000004 NO Predicted change in Energy=-8.831290D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720583 2.572115 2 9 0 -3.568667 -1.110809 1.745507 3 9 0 -7.012474 -1.111376 -1.421995 4 8 0 -0.870880 0.268647 -1.268130 5 7 0 -2.116389 2.042195 0.709479 6 7 0 1.546307 -1.023601 0.239124 7 7 0 -1.807991 2.736022 -0.408216 8 7 0 -3.470247 3.763700 0.716492 9 7 0 8.641691 0.969486 -1.663934 10 6 0 -1.557701 -0.217207 -0.142853 11 6 0 -0.888935 -1.569571 0.262727 12 6 0 -1.426313 0.804075 1.011957 13 6 0 -3.036610 -0.461802 -0.473753 14 6 0 -0.805613 -2.526547 -0.929607 15 6 0 0.475068 -1.390087 0.874451 16 6 0 -3.968622 -0.892786 0.471562 17 6 0 -3.517897 -0.263975 -1.770260 18 6 0 2.648262 -0.974208 1.063726 19 6 0 -5.305124 -1.117981 0.185321 20 6 0 -4.850770 -0.476817 -2.109095 21 6 0 -3.108938 2.666756 1.363169 22 6 0 2.400798 -1.320533 2.369773 23 6 0 -5.723942 -0.900676 -1.119208 24 6 0 3.942814 -0.566295 0.498529 25 6 0 -2.650097 3.756354 -0.359941 26 6 0 5.123690 -0.597622 1.256110 27 6 0 4.007723 -0.131850 -0.833857 28 6 0 6.332096 -0.203590 0.705828 29 6 0 5.211404 0.263890 -1.395428 30 6 0 6.383523 0.231306 -0.627078 31 6 0 7.628243 0.638140 -1.199057 32 1 0 -1.532960 -2.012620 1.028631 33 1 0 -0.366519 1.026406 1.160747 34 1 0 -1.844487 0.412590 1.939200 35 1 0 -0.148425 -2.116407 -1.697688 36 1 0 -1.795873 -2.689920 -1.362452 37 1 0 -0.407188 -3.492149 -0.607356 38 1 0 -1.058951 1.225566 -1.330596 39 1 0 -2.811906 0.059130 -2.526911 40 1 0 -5.991243 -1.450712 0.954935 41 1 0 -5.211341 -0.319919 -3.119402 42 1 0 -3.524147 2.297183 2.290494 43 1 0 3.083839 -1.358031 3.206300 44 1 0 -2.663353 4.517499 -1.128008 45 1 0 5.106084 -0.938837 2.285924 46 1 0 3.096020 -0.108641 -1.420131 47 1 0 7.239267 -0.232717 1.299913 48 1 0 5.250677 0.599740 -2.426280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436898 0.000000 3 F 8.748956 4.678982 0.000000 4 O 4.617824 4.273519 6.296612 0.000000 5 N 5.082408 3.622693 6.201600 2.933889 0.000000 6 N 2.562503 5.332894 8.718931 3.128020 4.799550 7 N 5.939294 4.747274 6.551096 2.775890 1.351201 8 N 7.163219 4.982910 6.394284 4.786526 2.190105 9 N 9.353919 12.846975 15.793714 9.546561 11.068878 10 C 3.866010 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678898 2.965561 6.387352 2.407070 1.449359 13 C 5.018246 2.372638 4.138672 2.419707 2.918364 14 C 3.914638 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228880 1.352935 3.591431 3.737842 3.478719 17 C 6.258849 3.616674 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976345 4.400750 5.650317 19 C 6.534256 2.334420 2.344899 4.868036 4.519899 20 C 7.402936 4.111410 2.355364 4.135513 4.665472 21 C 5.965224 3.824595 6.104835 4.205183 1.342588 22 C 1.712817 6.005682 10.150416 5.144289 5.871073 23 C 7.495343 3.591094 1.340295 4.994167 5.001902 24 C 3.980068 7.633728 11.135703 5.195177 6.600202 25 C 7.080873 5.382003 6.622166 4.019269 2.089699 26 C 4.705557 8.721236 12.438757 6.561790 7.725684 27 C 4.975190 8.063074 11.079265 4.914240 6.679304 28 C 6.080284 9.996454 13.543606 7.483473 8.741879 29 C 6.293191 9.425758 12.301027 6.083617 7.828764 30 C 6.768108 10.318746 13.486565 7.282767 8.792849 31 C 8.193125 11.708975 14.746563 8.507431 10.028546 32 H 2.769297 2.339076 6.069834 3.304185 4.108987 33 H 3.283195 3.894019 7.443748 2.593844 2.073045 34 H 3.416196 2.308909 6.350449 3.354937 2.059554 35 H 4.380744 4.956296 6.942713 2.528822 5.192428 36 H 4.784366 3.910985 5.450530 3.101230 5.175765 37 H 3.818538 4.604530 7.068347 3.846455 5.940066 38 H 5.212955 4.606488 6.396413 0.977224 2.438640 39 H 6.468245 4.493885 4.498411 2.322932 3.858823 40 H 6.935514 2.570878 2.609187 5.840919 5.222562 41 H 8.358547 5.195308 2.598399 4.755336 5.460645 42 H 5.871147 3.451579 6.129378 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189217 6.696120 44 H 8.014974 6.383928 7.119376 4.613604 3.130920 45 H 4.437185 8.693270 12.674300 7.057862 7.970937 46 H 4.904185 7.446050 10.158107 3.987699 6.027482 47 H 6.780323 10.852697 14.535919 8.521777 9.646353 48 H 7.116510 9.905080 12.422616 6.238941 8.135559 6 7 8 9 10 6 N 0.000000 7 N 5.079874 0.000000 8 N 6.950679 2.254814 0.000000 9 N 7.611734 10.672082 12.655951 0.000000 10 C 3.229713 2.975672 4.499325 10.380247 0.000000 11 C 2.495805 4.453421 5.942462 10.049460 1.562252 12 C 3.574093 2.427960 3.608926 10.418851 1.547212 13 C 4.671931 3.426351 4.411303 11.825728 1.535088 14 C 3.025939 5.382494 7.026886 10.100150 2.552973 15 C 1.298271 4.886959 6.492456 8.871567 2.557872 16 C 5.521375 4.313998 4.689481 12.924720 2.578071 17 C 5.500983 3.711997 4.733748 12.222451 2.548139 18 C 1.377212 5.982526 7.746257 6.865803 4.440609 19 C 6.852292 5.237896 5.242111 14.222900 3.868109 20 C 6.836351 4.740657 5.279373 13.577056 3.844191 21 C 6.045951 2.198878 1.323639 12.252402 3.604398 22 C 2.314734 6.471999 7.940525 7.775842 4.816673 23 C 7.397073 5.391266 5.495938 14.497090 4.333354 24 C 2.453501 6.693224 8.587773 5.395768 5.548775 25 C 6.388791 1.323839 1.353296 11.703482 4.126699 26 C 3.743446 7.869649 9.652361 4.833095 6.836871 27 C 2.829324 6.498337 8.573152 4.834835 5.608807 28 C 4.877910 8.726020 10.574754 3.510856 7.935322 29 C 4.214537 7.507192 9.595830 3.512382 6.900810 30 C 5.071859 8.568687 10.553662 2.592162 7.968606 31 C 6.466815 9.698921 11.688240 1.163175 9.285945 32 H 3.329169 4.968880 6.100523 10.939213 2.143943 33 H 2.951410 2.731716 4.162123 9.440864 2.159829 34 H 4.055908 3.303034 3.920211 11.101920 2.194046 35 H 2.795994 5.288002 7.172059 9.316116 2.830288 36 H 4.063475 5.509224 6.983892 11.064577 2.767391 37 H 3.259816 6.386862 7.986379 10.144198 3.502097 38 H 3.782874 1.921802 4.055496 9.709744 1.934187 39 H 5.274209 3.558435 4.967587 11.522081 2.707975 40 H 7.583500 6.073427 5.796755 15.061162 4.731064 41 H 7.578962 5.317150 5.866978 13.988833 4.713754 42 H 6.398846 3.228128 2.151990 12.861100 4.013757 43 H 3.358569 7.331848 8.682587 7.747659 5.836283 44 H 7.091832 2.103190 2.149761 11.860845 4.960892 45 H 4.107139 8.280544 9.906080 5.634145 7.129217 46 H 2.447833 5.758941 7.916821 5.654756 4.827044 47 H 5.844704 9.673882 11.445760 3.492344 8.914508 48 H 4.843755 7.645984 9.795008 3.495263 7.227410 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395713 3.825843 4.489544 17 C 3.570583 3.640905 1.397034 3.630760 4.920000 18 C 3.675298 4.446025 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844865 5.827483 20 C 4.745081 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628690 6.126379 5.435248 22 C 3.914589 4.583056 6.195843 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530079 24 C 4.940442 5.564985 7.047597 5.331953 3.584022 25 C 5.644013 3.477888 4.237356 6.572784 6.146238 26 C 6.171155 6.702754 8.342744 6.607174 4.731105 27 C 5.219846 5.814786 7.061244 5.376982 4.120816 28 C 7.362440 7.829560 9.446202 7.682295 5.978376 29 C 6.582187 7.081426 8.331018 6.648911 5.506439 30 C 7.544770 8.000503 9.446842 7.705903 6.308196 31 C 8.919256 9.322077 10.745932 9.012091 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145583 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442452 37 H 2.164585 4.703012 4.014313 1.093149 2.718969 38 H 3.221859 2.408353 2.737248 3.781973 3.749278 39 H 3.759331 3.872777 2.130099 3.641747 4.947090 40 H 5.150420 5.091748 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935830 6.405298 5.620931 43 H 4.948970 5.461805 7.197633 5.796463 3.499176 44 H 6.491158 4.460857 5.035952 7.287603 6.982773 45 H 6.358569 6.879894 8.610857 6.914378 4.862323 46 H 4.565763 5.215324 6.215264 4.616234 3.711685 47 H 8.302445 8.732132 10.430341 8.657511 6.875675 48 H 7.044963 7.513017 8.580114 6.977990 6.136829 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823301 0.000000 19 C 1.385238 2.783488 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768867 4.309850 6.818478 4.531533 4.997264 22 C 6.660006 7.299805 1.373659 8.012122 8.564891 23 C 2.368916 2.386606 8.652422 1.387237 1.386348 24 C 7.918216 7.803910 1.470274 9.269672 9.172504 25 C 4.903509 4.348002 7.244146 5.577241 5.081559 26 C 9.130869 9.162274 2.511289 10.496548 10.527538 27 C 8.118202 7.584804 2.481637 9.420206 8.956457 28 C 10.326405 10.156624 3.780552 11.684687 11.534944 29 C 9.439090 8.753276 3.761651 10.724070 10.114609 30 C 10.470792 9.979493 4.273670 11.794279 11.353728 31 C 11.816175 11.197166 5.702637 13.125260 12.561730 32 H 2.738028 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493002 3.619499 5.471715 5.749787 34 H 2.893081 4.125305 4.782725 4.170701 5.120301 35 H 4.560350 3.845791 4.092858 5.579795 4.996955 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297478 5.500435 5.576098 38 H 4.025093 2.908342 4.931045 5.081358 4.228719 39 H 3.351862 1.084131 6.616185 3.867548 2.149134 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698915 4.800968 7.092644 4.389417 5.367624 43 H 7.578420 8.339426 2.219836 8.919565 9.591036 44 H 5.790815 4.899513 7.948321 6.361008 5.539903 45 H 9.254421 9.554115 2.745161 10.622517 10.893512 46 H 7.355444 6.625000 2.668190 8.612518 7.985092 47 H 11.257825 11.186756 4.656492 12.624886 12.563833 48 H 9.778578 8.835398 4.629256 11.008903 10.163602 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072180 8.852156 0.000000 24 C 7.805603 2.539339 9.806888 0.000000 25 C 2.089705 7.664050 5.631424 7.930242 0.000000 26 C 8.856850 3.029354 11.108785 1.403345 9.055413 27 C 7.956506 3.776033 9.766156 1.402929 7.724590 28 C 9.889596 4.412638 12.213301 2.425530 9.874047 29 C 9.089099 4.958492 11.000650 2.426026 8.664452 30 C 9.999966 5.220289 12.170221 2.803608 9.700702 31 C 11.223518 6.625642 13.440803 4.232594 10.773655 32 H 4.948958 4.213325 4.838797 5.688319 6.037979 33 H 3.201966 3.824645 6.133010 4.641722 3.870379 34 H 2.648002 4.605600 5.111624 6.043724 4.137127 35 H 6.404071 4.865819 5.735767 4.895351 6.522059 36 H 6.152002 5.780724 4.323227 6.395745 6.579450 37 H 7.008176 4.632926 5.936800 5.357809 7.591616 38 H 3.679109 5.669675 5.131055 5.619085 3.143057 39 H 4.692618 7.283768 3.373841 7.427698 4.288520 40 H 5.042607 8.511467 2.162420 9.983787 6.325006 41 H 5.782193 9.438058 2.144950 9.846253 5.548927 42 H 1.081164 6.942559 5.166378 8.195496 3.149278 43 H 7.612262 1.080614 9.823248 2.949018 8.470716 44 H 3.135244 8.483085 6.222853 8.493059 1.081409 45 H 9.018779 2.733367 11.352790 2.164893 9.444774 46 H 7.345141 4.039232 8.860564 2.146571 7.005716 47 H 10.746920 5.073335 13.203904 3.408825 10.792002 48 H 9.408275 5.900117 11.153561 3.409494 8.755352 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809182 6.140466 8.076874 7.519641 8.393288 33 H 5.726165 4.945098 6.825781 6.182935 7.027914 34 H 7.074082 6.498817 8.292007 7.805604 8.620835 35 H 6.231118 4.685962 7.171674 5.872388 7.023127 36 H 7.688623 6.364342 8.747770 7.604472 8.716470 37 H 6.514707 5.552868 7.612950 6.804223 7.744563 38 H 6.945510 5.268824 7.798530 6.344003 7.541479 39 H 8.815683 7.029242 9.702185 8.105288 9.391215 40 H 11.151691 10.242973 12.388787 11.574255 12.588359 41 H 11.226536 9.500012 12.161285 10.580479 11.872506 42 H 9.177959 8.508280 10.291285 9.696915 10.532901 43 H 2.922748 4.322031 4.258669 5.322881 5.301763 44 H 9.616992 8.136721 10.323262 8.954134 10.023391 45 H 1.085013 3.404506 2.130820 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344798 3.257870 0.000000 34 H 9.981591 2.609182 1.779648 0.000000 35 H 8.265152 3.059497 4.253879 4.743354 0.000000 36 H 9.995831 2.499027 4.713879 4.530876 1.776339 37 H 9.054145 2.476453 4.852337 4.878295 1.774386 38 H 8.708026 4.034412 2.593437 3.459706 3.483188 39 H 10.540169 4.309261 4.529279 4.583338 3.537613 40 H 13.946089 4.494158 6.149471 4.651479 6.451207 41 H 13.017701 5.796714 6.603375 6.120599 5.557136 42 H 11.802763 4.912385 3.586337 2.548795 6.839654 43 H 6.636526 5.146413 4.666347 5.387860 5.922141 44 H 10.998702 6.969314 4.764618 5.189277 7.117451 45 H 4.581838 6.841835 5.922633 7.089218 6.698186 46 H 4.598652 5.572166 4.465249 5.997116 3.825518 47 H 2.674798 8.955089 7.710560 9.129057 8.192185 48 H 2.675887 8.048513 6.678451 8.332694 6.087578 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817126 0.000000 39 H 3.153659 4.698824 2.421693 0.000000 40 H 4.950460 6.147348 6.059177 4.950865 0.000000 41 H 4.513225 6.281187 4.778148 2.500402 4.299670 42 H 6.418889 7.185355 4.509750 5.359437 4.681559 43 H 6.816084 5.593362 6.664916 8.344931 9.350634 44 H 7.263221 8.337615 3.667694 4.675046 7.143742 45 H 8.000871 6.729535 7.468032 9.319543 11.188575 46 H 5.531450 4.937731 4.364849 6.013044 9.487911 47 H 9.734463 8.528179 8.826470 10.758989 13.290934 48 H 7.849041 7.215502 6.434562 8.081314 11.917119 41 42 43 44 45 41 H 0.000000 42 H 6.242020 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818806 4.166165 9.291841 0.000000 45 H 11.664042 9.216981 2.261037 10.089137 0.000000 46 H 8.482005 7.961366 4.792180 7.393030 4.297025 47 H 13.211949 11.101024 4.708314 11.248166 2.453832 48 H 10.525208 10.105781 6.344605 8.925594 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740330 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5795194059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2634. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 2231 2077. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2634. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2435 766. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000534 -0.000002347 -0.000001639 2 9 0.000000295 -0.000001728 -0.000000432 3 9 -0.000000351 0.000001067 0.000000199 4 8 -0.000000314 0.000001210 0.000000544 5 7 -0.000000175 -0.000000446 0.000002385 6 7 -0.000000030 -0.000000145 -0.000001162 7 7 -0.000000288 0.000000154 0.000003103 8 7 -0.000000160 -0.000000731 0.000004370 9 7 -0.000000349 0.000001767 -0.000000449 10 6 -0.000000131 0.000000071 0.000000140 11 6 0.000000074 -0.000000273 -0.000001226 12 6 0.000000121 -0.000000869 0.000001088 13 6 -0.000000229 0.000000285 0.000000114 14 6 -0.000000081 0.000000846 -0.000002099 15 6 0.000000249 -0.000000869 -0.000001338 16 6 0.000000349 -0.000000521 -0.000000226 17 6 -0.000000120 0.000001496 0.000000682 18 6 0.000000144 -0.000000975 -0.000001310 19 6 0.000000096 -0.000000363 0.000000037 20 6 -0.000000236 0.000001820 0.000000378 21 6 0.000000438 -0.000001857 0.000003156 22 6 0.000000419 -0.000002159 -0.000001434 23 6 -0.000000164 0.000000825 0.000000224 24 6 0.000000175 -0.000000362 -0.000001097 25 6 0.000000137 0.000000263 0.000003609 26 6 0.000000270 -0.000001042 -0.000001320 27 6 -0.000000174 0.000000886 -0.000000672 28 6 0.000000146 -0.000000479 -0.000001224 29 6 -0.000000183 0.000001480 -0.000000581 30 6 -0.000000158 0.000000710 -0.000000695 31 6 -0.000000130 0.000001377 -0.000000641 32 1 0.000000239 -0.000001022 -0.000001554 33 1 0.000000117 -0.000001103 0.000001106 34 1 0.000000367 -0.000001868 0.000000709 35 1 -0.000000229 0.000001535 -0.000001845 36 1 -0.000000124 0.000001188 -0.000002107 37 1 0.000000018 0.000000522 -0.000003089 38 1 -0.000000186 0.000001095 0.000001394 39 1 -0.000000482 0.000002212 0.000000625 40 1 0.000000170 -0.000001091 -0.000000259 41 1 -0.000000535 0.000002710 0.000000641 42 1 0.000000323 -0.000002211 0.000002720 43 1 0.000000578 -0.000002892 -0.000001681 44 1 -0.000000351 0.000001039 0.000004650 45 1 0.000000397 -0.000001991 -0.000001670 46 1 -0.000000270 0.000001401 -0.000000538 47 1 0.000000213 -0.000001009 -0.000001375 48 1 -0.000000420 0.000002397 -0.000000213 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004650 RMS 0.000001286 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 0.000000060 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= 4.59D-11 DEPred=-8.83D-12 R=-5.20D+00 Trust test=-5.20D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 149 148 147 146 145 144 143 142 141 140 RFO step: Lambda=-3.62421686D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.36071 0.63929 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002347 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 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2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A75 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 -0.00000 -0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A82 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 0.00000 -0.00000 2.09704 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D2 3.12112 -0.00000 -0.00000 0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00426 D4 3.13343 0.00000 -0.00000 0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 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0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13751 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000156 0.000006 NO RMS Displacement 0.000023 0.000004 NO Predicted change in Energy=-1.557944D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720581 2.572121 2 9 0 -3.568668 -1.110802 1.745511 3 9 0 -7.012475 -1.111380 -1.421991 4 8 0 -0.870879 0.268638 -1.268132 5 7 0 -2.116385 2.042197 0.709468 6 7 0 1.546305 -1.023602 0.239127 7 7 0 -1.807986 2.736018 -0.408230 8 7 0 -3.470238 3.763706 0.716475 9 7 0 8.641685 0.969503 -1.663930 10 6 0 -1.557701 -0.217210 -0.142853 11 6 0 -0.888936 -1.569573 0.262733 12 6 0 -1.426312 0.804077 1.011952 13 6 0 -3.036610 -0.461805 -0.473752 14 6 0 -0.805615 -2.526554 -0.929596 15 6 0 0.475067 -1.390088 0.874456 16 6 0 -3.968622 -0.892784 0.471565 17 6 0 -3.517897 -0.263983 -1.770260 18 6 0 2.648262 -0.974209 1.063728 19 6 0 -5.305124 -1.117980 0.185324 20 6 0 -4.850770 -0.476826 -2.109094 21 6 0 -3.108933 2.666764 1.363156 22 6 0 2.400799 -1.320532 2.369777 23 6 0 -5.723942 -0.900680 -1.119205 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650088 3.756353 -0.359959 26 6 0 5.123697 -0.597663 1.256098 27 6 0 4.007712 -0.131806 -0.833842 28 6 0 6.332101 -0.203626 0.705816 29 6 0 5.211392 0.263938 -1.395412 30 6 0 6.383519 0.231314 -0.627075 31 6 0 7.628238 0.638153 -1.199054 32 1 0 -1.532962 -2.012618 1.028639 33 1 0 -0.366518 1.026407 1.160742 34 1 0 -1.844486 0.412596 1.939197 35 1 0 -0.148428 -2.116418 -1.697679 36 1 0 -1.795875 -2.689928 -1.362441 37 1 0 -0.407190 -3.492154 -0.607342 38 1 0 -1.058948 1.225557 -1.330601 39 1 0 -2.811906 0.059118 -2.526912 40 1 0 -5.991244 -1.450707 0.954940 41 1 0 -5.211341 -0.319931 -3.119401 42 1 0 -3.524143 2.297195 2.290482 43 1 0 3.083840 -1.358025 3.206303 44 1 0 -2.663343 4.517495 -1.128029 45 1 0 5.106097 -0.938916 2.285899 46 1 0 3.096004 -0.108567 -1.420106 47 1 0 7.239278 -0.232786 1.299890 48 1 0 5.250658 0.599822 -2.426253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082413 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799546 7 N 5.939297 4.747275 6.551098 2.775890 1.351201 8 N 7.163223 4.982914 6.394289 4.786526 2.190105 9 N 9.353918 12.846971 15.793711 9.546556 11.068864 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678902 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737842 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965228 3.824599 6.104839 4.205183 1.342587 22 C 1.712817 6.005683 10.150417 5.144290 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195175 6.600197 25 C 7.080876 5.382006 6.622171 4.019268 2.089699 26 C 4.705557 8.721241 12.438759 6.561795 7.725700 27 C 4.975189 8.063066 11.079260 4.914226 6.679271 28 C 6.080284 9.996457 13.543607 7.483477 8.741890 29 C 6.293190 9.425750 12.301022 6.083605 7.828732 30 C 6.768108 10.318743 13.486563 7.282763 8.792839 31 C 8.193124 11.708972 14.746561 8.507427 10.028533 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283199 3.894019 7.443749 2.593844 2.073045 34 H 3.416201 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956296 6.942712 2.528822 5.192427 36 H 4.784365 3.910984 5.450530 3.101230 5.175765 37 H 3.818535 4.604530 7.068347 3.846454 5.940066 38 H 5.212957 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858822 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871152 3.451583 6.129381 4.880429 2.132232 43 H 2.447696 6.815489 11.109344 6.189217 6.696121 44 H 8.014978 6.383931 7.119382 4.613604 3.130920 45 H 4.437184 8.693279 12.674304 7.057873 7.970973 46 H 4.904184 7.446036 10.158099 3.987673 6.027426 47 H 6.780323 10.852704 14.535922 8.521785 9.646376 48 H 7.116510 9.905068 12.422608 6.238922 8.135510 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950675 2.254814 0.000000 9 N 7.611734 10.672065 12.655931 0.000000 10 C 3.229711 2.975672 4.499326 10.380243 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574090 2.427960 3.608926 10.418842 1.547212 13 C 4.671930 3.426351 4.411306 11.825724 1.535088 14 C 3.025940 5.382493 7.026887 10.100155 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689485 12.924716 2.578071 17 C 5.500982 3.711998 4.733751 12.222447 2.548138 18 C 1.377212 5.982523 7.746255 6.865803 4.440609 19 C 6.852291 5.237899 5.242116 14.222897 3.868109 20 C 6.836350 4.740658 5.279376 13.577053 3.844191 21 C 6.045947 2.198878 1.323639 12.252385 3.604398 22 C 2.314734 6.472000 7.940526 7.775841 4.816674 23 C 7.397072 5.391268 5.495943 14.497087 4.333354 24 C 2.453501 6.693218 8.587767 5.395768 5.548773 25 C 6.388786 1.323839 1.353296 11.703461 4.126699 26 C 3.743445 7.869665 9.652381 4.833096 6.836877 27 C 2.829326 6.498300 8.573111 4.834835 5.608795 28 C 4.877909 8.726031 10.574767 3.510856 7.935326 29 C 4.214539 7.507155 9.595788 3.512382 6.900800 30 C 5.071859 8.568674 10.553646 2.592162 7.968602 31 C 6.466815 9.698905 11.688221 1.163175 9.285941 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951407 2.731716 4.162122 9.440854 2.159829 34 H 4.055906 3.303034 3.920211 11.101912 2.194045 35 H 2.795995 5.288000 7.172058 9.316121 2.830288 36 H 4.063476 5.509225 6.983894 11.064582 2.767392 37 H 3.259817 6.386862 7.986380 10.144205 3.502097 38 H 3.782870 1.921801 4.055495 9.709734 1.934187 39 H 5.274207 3.558435 4.967588 11.522077 2.707974 40 H 7.583499 6.073430 5.796761 15.061159 4.731064 41 H 7.578961 5.317152 5.866981 13.988830 4.713754 42 H 6.398843 3.228128 2.151990 12.861085 4.013757 43 H 3.358569 7.331848 8.682587 7.747657 5.836284 44 H 7.091827 2.103190 2.149761 11.860821 4.960892 45 H 4.107135 8.280580 9.906123 5.634145 7.129228 46 H 2.447837 5.758877 7.916755 5.654756 4.827023 47 H 5.844702 9.673905 11.445788 3.492344 8.914516 48 H 4.843758 7.645927 9.794945 3.495262 7.227394 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397034 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940441 5.564982 7.047595 5.331953 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702768 8.342748 6.607164 4.731104 27 C 5.219848 5.814762 7.061235 5.376997 4.120817 28 C 7.362439 7.829569 9.446205 7.682288 5.978375 29 C 6.582189 7.081403 8.331009 6.648925 5.506440 30 C 7.544770 8.000495 9.446839 7.705907 6.308196 31 C 8.919256 9.322069 10.745928 9.012095 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935831 6.405299 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358565 6.879922 8.610865 6.914357 4.862320 46 H 4.565767 5.215282 6.215249 4.616263 3.711687 47 H 8.302443 8.732150 10.430347 8.657499 6.875674 48 H 7.044966 7.512983 8.580101 6.978012 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309852 6.818477 4.531537 4.997266 22 C 6.660007 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386606 8.652422 1.387237 1.386348 24 C 7.918215 7.803909 1.470274 9.269671 9.172503 25 C 4.903513 4.348004 7.244143 5.577246 5.081562 26 C 9.130873 9.162277 2.511289 10.496551 10.527540 27 C 8.118194 7.584797 2.481637 9.420200 8.956451 28 C 10.326408 10.156626 3.780552 11.684689 11.534945 29 C 9.439082 8.753268 3.761651 10.724064 10.114602 30 C 10.470789 9.979490 4.273669 11.794277 11.353726 31 C 11.816171 11.197163 5.702637 13.125257 12.561727 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471716 5.749788 34 H 2.893081 4.125304 4.782725 4.170701 5.120300 35 H 4.560349 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800969 7.092643 4.389420 5.367626 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790818 4.899516 7.948318 6.361013 5.539907 45 H 9.254429 9.554121 2.745159 10.622523 10.893516 46 H 7.355430 6.624986 2.668190 8.612507 7.985082 47 H 11.257830 11.186760 4.656492 12.624890 12.563836 48 H 9.778566 8.835386 4.629256 11.008893 10.163592 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072183 8.852157 0.000000 24 C 7.805598 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631428 7.930235 0.000000 26 C 8.856869 3.029355 11.108787 1.403345 9.055431 27 C 7.956470 3.776031 9.766150 1.402929 7.724549 28 C 9.889608 4.412638 12.213303 2.425530 9.874059 29 C 9.089063 4.958490 11.000644 2.426026 8.664410 30 C 9.999953 5.220288 12.170218 2.803608 9.700686 31 C 11.223503 6.625641 13.440800 4.232594 10.773637 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824647 6.133011 4.641719 3.870379 34 H 2.648003 4.605603 5.111624 6.043722 4.137127 35 H 6.404071 4.865818 5.735766 4.895351 6.522058 36 H 6.152003 5.780723 4.323227 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357810 7.591617 38 H 3.679109 5.669675 5.131057 5.619080 3.143056 39 H 4.692618 7.283769 3.373841 7.427696 4.288521 40 H 5.042611 8.511468 2.162420 9.983786 6.325010 41 H 5.782195 9.438059 2.144950 9.846251 5.548930 42 H 1.081164 6.942562 5.166381 8.195492 3.149278 43 H 7.612263 1.080614 9.823249 2.949017 8.470715 44 H 3.135245 8.483085 6.222858 8.493051 1.081409 45 H 9.018819 2.733368 11.352794 2.164893 9.444814 46 H 7.345083 4.039230 8.860555 2.146571 7.005647 47 H 10.746946 5.073335 13.203908 3.408825 10.792029 48 H 9.408221 5.900115 11.153553 3.409494 8.755287 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393288 33 H 5.726181 4.945069 6.825791 6.182909 7.027906 34 H 7.074095 6.498796 8.292017 7.805584 8.620829 35 H 6.231108 4.685978 7.171667 5.872404 7.023131 36 H 7.688614 6.364356 8.747764 7.604486 8.716473 37 H 6.514691 5.552891 7.612939 6.804245 7.744568 38 H 6.945519 5.268799 7.798536 6.343979 7.541470 39 H 8.815685 7.029234 9.702187 8.105279 9.391212 40 H 11.151694 10.242967 12.388789 11.574248 12.588357 41 H 11.226537 9.500006 12.161285 10.580473 11.872503 42 H 9.177978 8.508248 10.291298 9.696882 10.532890 43 H 2.922749 4.322028 4.258670 5.322877 5.301761 44 H 9.617010 8.136678 10.323274 8.954088 10.023373 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344789 3.257870 0.000000 34 H 9.981584 2.609182 1.779648 0.000000 35 H 8.265157 3.059497 4.253879 4.743353 0.000000 36 H 9.995836 2.499026 4.713880 4.530876 1.776339 37 H 9.054152 2.476453 4.852336 4.878295 1.774386 38 H 8.708016 4.034412 2.593437 3.459705 3.483187 39 H 10.540166 4.309261 4.529279 4.583337 3.537612 40 H 13.946087 4.494158 6.149471 4.651480 6.451207 41 H 13.017698 5.796714 6.603375 6.120599 5.557135 42 H 11.802749 4.912386 3.586337 2.548796 6.839654 43 H 6.636524 5.146414 4.666348 5.387862 5.922141 44 H 10.998681 6.969315 4.764617 5.189277 7.117450 45 H 4.581838 6.841830 5.922667 7.089245 6.698166 46 H 4.598653 5.572170 4.465198 5.997080 3.825552 47 H 2.674798 8.955087 7.710581 9.129075 8.192172 48 H 2.675887 8.048517 6.678411 8.332664 6.087603 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185356 4.509750 5.359437 4.681563 43 H 6.816084 5.593361 6.664915 8.344931 9.350635 44 H 7.263223 8.337615 3.667693 4.675048 7.143747 45 H 8.000852 6.729502 7.468051 9.319549 11.188582 46 H 5.531476 4.937774 4.364805 6.013030 9.487900 47 H 9.734451 8.528159 8.826483 10.758992 13.290938 48 H 7.849063 7.215536 6.434526 8.081301 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242021 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818810 4.166165 9.291840 0.000000 45 H 11.664044 9.217021 2.261044 10.089178 0.000000 46 H 8.481996 7.961312 4.792176 7.392958 4.297025 47 H 13.211951 11.101050 4.708316 11.248193 2.453833 48 H 10.525200 10.105731 6.344600 8.925523 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796702317 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1278 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2504 992. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000479 -0.000002384 -0.000001679 2 9 0.000000322 -0.000001740 -0.000000371 3 9 -0.000000231 0.000001080 0.000000224 4 8 -0.000000241 0.000001145 0.000000489 5 7 0.000000012 -0.000000662 0.000002296 6 7 0.000000035 -0.000000206 -0.000001140 7 7 -0.000000166 0.000000268 0.000002981 8 7 -0.000000072 -0.000000752 0.000004225 9 7 -0.000000304 0.000001786 -0.000000470 10 6 -0.000000041 0.000000066 0.000000157 11 6 0.000000100 -0.000000285 -0.000001222 12 6 0.000000139 -0.000000974 0.000001071 13 6 -0.000000091 0.000000320 0.000000138 14 6 -0.000000071 0.000000818 -0.000002130 15 6 0.000000182 -0.000000817 -0.000001256 16 6 0.000000138 -0.000000568 -0.000000100 17 6 -0.000000243 0.000001511 0.000000489 18 6 0.000000206 -0.000000922 -0.000001290 19 6 0.000000089 -0.000000355 -0.000000034 20 6 -0.000000333 0.000001791 0.000000437 21 6 0.000000218 -0.000001472 0.000003085 22 6 0.000000441 -0.000002142 -0.000001495 23 6 -0.000000161 0.000000841 0.000000204 24 6 0.000000127 -0.000000353 -0.000001105 25 6 -0.000000083 0.000000181 0.000003927 26 6 0.000000239 -0.000001027 -0.000001316 27 6 -0.000000128 0.000000878 -0.000000726 28 6 0.000000135 -0.000000459 -0.000001208 29 6 -0.000000184 0.000001433 -0.000000529 30 6 -0.000000088 0.000000773 -0.000000807 31 6 -0.000000304 0.000001298 -0.000000562 32 1 0.000000243 -0.000001018 -0.000001531 33 1 0.000000147 -0.000001108 0.000001098 34 1 0.000000325 -0.000001867 0.000000757 35 1 -0.000000228 0.000001541 -0.000001845 36 1 -0.000000136 0.000001189 -0.000002106 37 1 0.000000004 0.000000533 -0.000003087 38 1 -0.000000244 0.000001172 0.000001385 39 1 -0.000000435 0.000002233 0.000000611 40 1 0.000000197 -0.000001088 -0.000000261 41 1 -0.000000517 0.000002712 0.000000652 42 1 0.000000312 -0.000002237 0.000002788 43 1 0.000000587 -0.000002895 -0.000001684 44 1 -0.000000335 0.000000974 0.000004694 45 1 0.000000409 -0.000001978 -0.000001644 46 1 -0.000000240 0.000001388 -0.000000537 47 1 0.000000219 -0.000001000 -0.000001345 48 1 -0.000000430 0.000002381 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004694 RMS 0.000001281 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 0.000000016 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= -4.00D-11 DEPred=-1.56D-11 R= 2.57D+00 Trust test= 2.57D+00 RLast= 7.80D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 150 149 148 147 146 145 144 143 142 141 RFO step: Lambda=-1.75645286D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000991 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 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D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-6.881099D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572118 2 9 0 -3.568668 -1.110805 1.745509 3 9 0 -7.012475 -1.111377 -1.421992 4 8 0 -0.870879 0.268641 -1.268132 5 7 0 -2.116385 2.042196 0.709472 6 7 0 1.546306 -1.023602 0.239126 7 7 0 -1.807987 2.736018 -0.408225 8 7 0 -3.470239 3.763704 0.716482 9 7 0 8.641686 0.969499 -1.663931 10 6 0 -1.557701 -0.217210 -0.142853 11 6 0 -0.888936 -1.569573 0.262731 12 6 0 -1.426312 0.804075 1.011954 13 6 0 -3.036611 -0.461804 -0.473753 14 6 0 -0.805615 -2.526552 -0.929601 15 6 0 0.475067 -1.390089 0.874454 16 6 0 -3.968622 -0.892785 0.471564 17 6 0 -3.517897 -0.263980 -1.770260 18 6 0 2.648262 -0.974209 1.063727 19 6 0 -5.305124 -1.117980 0.185323 20 6 0 -4.850770 -0.476822 -2.109094 21 6 0 -3.108933 2.666761 1.363161 22 6 0 2.400799 -1.320534 2.369775 23 6 0 -5.723942 -0.900677 -1.119206 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650089 3.756353 -0.359952 26 6 0 5.123693 -0.597645 1.256103 27 6 0 4.007716 -0.131825 -0.833849 28 6 0 6.332098 -0.203609 0.705821 29 6 0 5.211396 0.263918 -1.395419 30 6 0 6.383520 0.231312 -0.627076 31 6 0 7.628239 0.638150 -1.199055 32 1 0 -1.532962 -2.012620 1.028635 33 1 0 -0.366518 1.026405 1.160744 34 1 0 -1.844486 0.412594 1.939198 35 1 0 -0.148427 -2.116415 -1.697683 36 1 0 -1.795874 -2.689926 -1.362445 37 1 0 -0.407190 -3.492153 -0.607347 38 1 0 -1.058948 1.225560 -1.330599 39 1 0 -2.811906 0.059123 -2.526912 40 1 0 -5.991244 -1.450709 0.954939 41 1 0 -5.211341 -0.319925 -3.119401 42 1 0 -3.524143 2.297191 2.290487 43 1 0 3.083840 -1.358030 3.206301 44 1 0 -2.663344 4.517497 -1.128021 45 1 0 5.106091 -0.938882 2.285909 46 1 0 3.096010 -0.108599 -1.420117 47 1 0 7.239273 -0.232754 1.299900 48 1 0 5.250665 0.599788 -2.426264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082412 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799547 7 N 5.939297 4.747275 6.551098 2.775890 1.351201 8 N 7.163222 4.982914 6.394289 4.786526 2.190105 9 N 9.353918 12.846972 15.793712 9.546557 11.068867 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678901 2.965562 6.387352 2.407070 1.449359 13 C 5.018247 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098172 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737842 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976345 4.400749 5.650315 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965227 3.824599 6.104838 4.205183 1.342587 22 C 1.712817 6.005682 10.150417 5.144290 5.871074 23 C 7.495344 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633727 11.135702 5.195175 6.600198 25 C 7.080876 5.382006 6.622170 4.019268 2.089699 26 C 4.705557 8.721238 12.438758 6.561792 7.725691 27 C 4.975190 8.063069 11.079262 4.914231 6.679283 28 C 6.080284 9.996455 13.543606 7.483475 8.741883 29 C 6.293190 9.425753 12.301024 6.083610 7.828744 30 C 6.768108 10.318744 13.486563 7.282764 8.792841 31 C 8.193125 11.708972 14.746561 8.507428 10.028536 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283198 3.894019 7.443748 2.593844 2.073045 34 H 3.416200 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956296 6.942713 2.528822 5.192427 36 H 4.784365 3.910984 5.450531 3.101230 5.175765 37 H 3.818535 4.604530 7.068347 3.846454 5.940066 38 H 5.212957 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858822 40 H 6.935515 2.570878 2.609187 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871151 3.451583 6.129381 4.880430 2.132232 43 H 2.447696 6.815489 11.109343 6.189217 6.696121 44 H 8.014977 6.383931 7.119381 4.613604 3.130920 45 H 4.437185 8.693275 12.674302 7.057868 7.970956 46 H 4.904185 7.446042 10.158102 3.987684 6.027449 47 H 6.780323 10.852701 14.535921 8.521781 9.646364 48 H 7.116510 9.905072 12.422611 6.238929 8.135528 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950676 2.254814 0.000000 9 N 7.611734 10.672068 12.655935 0.000000 10 C 3.229711 2.975672 4.499326 10.380244 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574091 2.427960 3.608926 10.418844 1.547212 13 C 4.671930 3.426351 4.411305 11.825725 1.535088 14 C 3.025939 5.382493 7.026887 10.100153 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521374 4.313999 4.689484 12.924717 2.578071 17 C 5.500982 3.711997 4.733751 12.222448 2.548138 18 C 1.377212 5.982523 7.746255 6.865803 4.440609 19 C 6.852291 5.237898 5.242116 14.222898 3.868109 20 C 6.836350 4.740658 5.279376 13.577053 3.844191 21 C 6.045947 2.198878 1.323639 12.252389 3.604398 22 C 2.314734 6.471999 7.940525 7.775841 4.816674 23 C 7.397072 5.391267 5.495943 14.497088 4.333354 24 C 2.453501 6.693219 8.587767 5.395768 5.548774 25 C 6.388787 1.323839 1.353296 11.703466 4.126699 26 C 3.743446 7.869656 9.652370 4.833095 6.836874 27 C 2.829325 6.498313 8.573126 4.834835 5.608800 28 C 4.877909 8.726024 10.574758 3.510855 7.935324 29 C 4.214538 7.507168 9.595803 3.512382 6.900804 30 C 5.071859 8.568677 10.553649 2.592162 7.968603 31 C 6.466815 9.698908 11.688225 1.163175 9.285941 32 H 3.329169 4.968880 6.100525 10.939214 2.143943 33 H 2.951407 2.731716 4.162122 9.440856 2.159829 34 H 4.055906 3.303034 3.920211 11.101914 2.194045 35 H 2.795995 5.288000 7.172059 9.316120 2.830288 36 H 4.063475 5.509224 6.983894 11.064581 2.767392 37 H 3.259817 6.386861 7.986380 10.144203 3.502097 38 H 3.782871 1.921801 4.055496 9.709736 1.934187 39 H 5.274207 3.558435 4.967588 11.522078 2.707974 40 H 7.583499 6.073429 5.796760 15.061159 4.731064 41 H 7.578961 5.317151 5.866981 13.988830 4.713754 42 H 6.398843 3.228127 2.151990 12.861088 4.013757 43 H 3.358569 7.331848 8.682587 7.747658 5.836284 44 H 7.091827 2.103190 2.149761 11.860826 4.960892 45 H 4.107137 8.280563 9.906102 5.634145 7.129223 46 H 2.447835 5.758903 7.916781 5.654756 4.827031 47 H 5.844703 9.673893 11.445772 3.492344 8.914512 48 H 4.843757 7.645949 9.794968 3.495262 7.227400 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530079 24 C 4.940442 5.564982 7.047596 5.331953 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171154 6.702761 8.342746 6.607169 4.731104 27 C 5.219847 5.814771 7.061239 5.376991 4.120817 28 C 7.362439 7.829564 9.446203 7.682292 5.978376 29 C 6.582188 7.081412 8.331012 6.648920 5.506439 30 C 7.544770 8.000497 9.446839 7.705906 6.308196 31 C 8.919256 9.322070 10.745929 9.012094 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099801 2.874880 3.935831 6.405299 5.620931 43 H 4.948970 5.461806 7.197633 5.796463 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358567 6.879909 8.610861 6.914367 4.862322 46 H 4.565765 5.215299 6.215255 4.616251 3.711686 47 H 8.302444 8.732141 10.430344 8.657505 6.875674 48 H 7.044964 7.512996 8.580106 6.978003 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309852 6.818476 4.531537 4.997266 22 C 6.660007 7.299805 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803909 1.470274 9.269671 9.172503 25 C 4.903512 4.348003 7.244143 5.577245 5.081561 26 C 9.130871 9.162275 2.511289 10.496550 10.527539 27 C 8.118197 7.584799 2.481637 9.420202 8.956453 28 C 10.326406 10.156625 3.780552 11.684688 11.534944 29 C 9.439085 8.753271 3.761651 10.724066 10.114604 30 C 10.470790 9.979491 4.273669 11.794277 11.353726 31 C 11.816172 11.197163 5.702637 13.125258 12.561728 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125304 4.782725 4.170701 5.120300 35 H 4.560350 3.845791 4.092858 5.579795 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845478 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800969 7.092642 4.389420 5.367626 43 H 7.578420 8.339426 2.219836 8.919566 9.591037 44 H 5.790818 4.899515 7.948318 6.361012 5.539906 45 H 9.254425 9.554118 2.745160 10.622521 10.893514 46 H 7.355435 6.624991 2.668190 8.612511 7.985086 47 H 11.257827 11.186758 4.656492 12.624888 12.563835 48 H 9.778571 8.835390 4.629256 11.008897 10.163596 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072183 8.852157 0.000000 24 C 7.805598 2.539339 9.806887 0.000000 25 C 2.089705 7.664050 5.631427 7.930236 0.000000 26 C 8.856859 3.029355 11.108786 1.403345 9.055420 27 C 7.956483 3.776032 9.766153 1.402929 7.724563 28 C 9.889600 4.412638 12.213302 2.425530 9.874050 29 C 9.089076 4.958491 11.000646 2.426026 8.664425 30 C 9.999956 5.220288 12.170219 2.803608 9.700689 31 C 11.223506 6.625642 13.440801 4.232594 10.773640 32 H 4.948959 4.213325 4.838797 5.688319 6.037979 33 H 3.201965 3.824646 6.133011 4.641719 3.870379 34 H 2.648002 4.605602 5.111624 6.043722 4.137127 35 H 6.404071 4.865819 5.735767 4.895352 6.522058 36 H 6.152003 5.780724 4.323227 6.395746 6.579452 37 H 7.008177 4.632924 5.936801 5.357810 7.591617 38 H 3.679109 5.669675 5.131057 5.619081 3.143056 39 H 4.692618 7.283768 3.373841 7.427696 4.288521 40 H 5.042611 8.511468 2.162420 9.983786 6.325009 41 H 5.782195 9.438058 2.144950 9.846251 5.548929 42 H 1.081164 6.942561 5.166381 8.195492 3.149278 43 H 7.612263 1.080614 9.823248 2.949017 8.470715 44 H 3.135245 8.483085 6.222857 8.493052 1.081409 45 H 9.018800 2.733368 11.352792 2.164893 9.444795 46 H 7.345106 4.039231 8.860558 2.146571 7.005674 47 H 10.746932 5.073335 13.203906 3.408825 10.792014 48 H 9.408241 5.900116 11.153556 3.409494 8.755311 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140468 8.076874 7.519643 8.393288 33 H 5.726173 4.945080 6.825785 6.182919 7.027907 34 H 7.074089 6.498804 8.292011 7.805591 8.620830 35 H 6.231113 4.685972 7.171671 5.872398 7.023130 36 H 7.688618 6.364350 8.747767 7.604481 8.716472 37 H 6.514698 5.552882 7.612945 6.804237 7.744567 38 H 6.945514 5.268808 7.798532 6.343987 7.541472 39 H 8.815684 7.029237 9.702185 8.105282 9.391213 40 H 11.151693 10.242969 12.388788 11.574251 12.588357 41 H 11.226536 9.500008 12.161285 10.580475 11.872504 42 H 9.177968 8.508260 10.291290 9.696894 10.532892 43 H 2.922749 4.322029 4.258670 5.322879 5.301762 44 H 9.617000 8.136693 10.323265 8.954104 10.023376 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344791 3.257870 0.000000 34 H 9.981585 2.609182 1.779648 0.000000 35 H 8.265156 3.059497 4.253879 4.743354 0.000000 36 H 9.995834 2.499026 4.713880 4.530876 1.776339 37 H 9.054150 2.476453 4.852337 4.878295 1.774386 38 H 8.708018 4.034412 2.593437 3.459706 3.483187 39 H 10.540167 4.309261 4.529279 4.583337 3.537613 40 H 13.946087 4.494158 6.149471 4.651480 6.451207 41 H 13.017698 5.796714 6.603375 6.120599 5.557136 42 H 11.802752 4.912387 3.586337 2.548795 6.839654 43 H 6.636525 5.146413 4.666348 5.387862 5.922141 44 H 10.998685 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841833 5.922651 7.089233 6.698175 46 H 4.598652 5.572168 4.465219 5.997095 3.825538 47 H 2.674798 8.955088 7.710570 9.129066 8.192178 48 H 2.675887 8.048516 6.678427 8.332676 6.087593 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185356 4.509750 5.359437 4.681563 43 H 6.816084 5.593361 6.664915 8.344931 9.350635 44 H 7.263222 8.337615 3.667693 4.675047 7.143747 45 H 8.000861 6.729517 7.468042 9.319546 11.188579 46 H 5.531465 4.937757 4.364822 6.013036 9.487905 47 H 9.734457 8.528169 8.826476 10.758990 13.290936 48 H 7.849054 7.215523 6.434539 8.081306 11.917114 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818809 4.166165 9.291840 0.000000 45 H 11.664043 9.217002 2.261041 10.089158 0.000000 46 H 8.481999 7.961333 4.792178 7.392986 4.297025 47 H 13.211949 11.101036 4.708315 11.248178 2.453833 48 H 10.525203 10.105750 6.344602 8.925549 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796389411 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1895. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3133 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1895. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 3385 2962. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000452 -0.000002357 -0.000001648 2 9 0.000000348 -0.000001752 -0.000000302 3 9 -0.000000120 0.000001098 0.000000248 4 8 -0.000000215 0.000001080 0.000000471 5 7 0.000000116 -0.000000874 0.000002397 6 7 0.000000073 -0.000000183 -0.000001098 7 7 -0.000000089 0.000000425 0.000002680 8 7 0.000000149 -0.000000930 0.000004111 9 7 -0.000000324 0.000001780 -0.000000462 10 6 0.000000061 0.000000062 0.000000108 11 6 0.000000153 -0.000000308 -0.000001225 12 6 0.000000196 -0.000001109 0.000001042 13 6 0.000000039 0.000000368 0.000000234 14 6 -0.000000071 0.000000829 -0.000002113 15 6 0.000000179 -0.000000831 -0.000001282 16 6 -0.000000029 -0.000000617 -0.000000026 17 6 -0.000000379 0.000001524 0.000000283 18 6 0.000000260 -0.000000908 -0.000001319 19 6 0.000000034 -0.000000337 -0.000000143 20 6 -0.000000395 0.000001761 0.000000497 21 6 -0.000000100 -0.000001076 0.000003080 22 6 0.000000453 -0.000002141 -0.000001549 23 6 -0.000000165 0.000000836 0.000000217 24 6 0.000000105 -0.000000357 -0.000001123 25 6 -0.000000284 0.000000256 0.000004156 26 6 0.000000106 -0.000001060 -0.000001334 27 6 -0.000000161 0.000000856 -0.000000613 28 6 0.000000133 -0.000000528 -0.000001059 29 6 -0.000000359 0.000001445 -0.000000591 30 6 -0.000000162 0.000000752 -0.000000793 31 6 -0.000000030 0.000001390 -0.000000679 32 1 0.000000206 -0.000001021 -0.000001519 33 1 0.000000193 -0.000001085 0.000001095 34 1 0.000000288 -0.000001887 0.000000803 35 1 -0.000000223 0.000001550 -0.000001849 36 1 -0.000000162 0.000001184 -0.000002117 37 1 0.000000002 0.000000538 -0.000003082 38 1 -0.000000282 0.000001214 0.000001436 39 1 -0.000000397 0.000002242 0.000000599 40 1 0.000000224 -0.000001079 -0.000000268 41 1 -0.000000494 0.000002710 0.000000674 42 1 0.000000329 -0.000002289 0.000002813 43 1 0.000000583 -0.000002896 -0.000001685 44 1 -0.000000307 0.000000907 0.000004723 45 1 0.000000428 -0.000001998 -0.000001660 46 1 -0.000000227 0.000001415 -0.000000531 47 1 0.000000274 -0.000001018 -0.000001345 48 1 -0.000000409 0.000002420 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004723 RMS 0.000001284 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 0.000000044 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 Trust test= 0.00D+00 RLast= 3.43D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 151 150 149 148 147 146 145 144 143 142 RFO step: Lambda=-2.82235447D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00007155 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 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0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00000 0.00002 0.00002 -3.13583 D87 3.13892 -0.00000 0.00000 -0.00001 -0.00001 3.13891 D88 0.00166 0.00000 0.00000 0.00001 0.00001 0.00166 D89 -3.05102 0.00000 0.00000 0.00011 0.00011 -3.05091 D90 0.09117 0.00000 0.00000 0.00011 0.00011 0.09128 D91 0.09482 0.00000 0.00000 0.00012 0.00012 0.09494 D92 -3.04618 0.00000 0.00000 0.00012 0.00012 -3.04605 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00001 0.00001 -3.13678 D102 0.01184 0.00000 0.00000 0.00002 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-0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000473 0.000006 NO RMS Displacement 0.000072 0.000004 NO Predicted change in Energy=-3.125807D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720574 2.572135 2 9 0 -3.568670 -1.110784 1.745521 3 9 0 -7.012476 -1.111390 -1.421982 4 8 0 -0.870878 0.268616 -1.268138 5 7 0 -2.116376 2.042202 0.709441 6 7 0 1.546302 -1.023604 0.239136 7 7 0 -1.807972 2.736008 -0.408264 8 7 0 -3.470220 3.763718 0.716427 9 7 0 8.641670 0.969541 -1.663922 10 6 0 -1.557700 -0.217218 -0.142853 11 6 0 -0.888939 -1.569577 0.262749 12 6 0 -1.426308 0.804082 1.011941 13 6 0 -3.036610 -0.461813 -0.473749 14 6 0 -0.805620 -2.526573 -0.929570 15 6 0 0.475065 -1.390089 0.874469 16 6 0 -3.968623 -0.892780 0.471573 17 6 0 -3.517896 -0.264005 -1.770259 18 6 0 2.648260 -0.974211 1.063734 19 6 0 -5.305126 -1.117975 0.185334 20 6 0 -4.850769 -0.476849 -2.109091 21 6 0 -3.108921 2.666781 1.363120 22 6 0 2.400801 -1.320528 2.369785 23 6 0 -5.723943 -0.900689 -1.119198 24 6 0 3.942809 -0.566295 0.498534 25 6 0 -2.650069 3.756349 -0.360006 26 6 0 5.123713 -0.597772 1.256065 27 6 0 4.007685 -0.131692 -0.833802 28 6 0 6.332115 -0.203725 0.705785 29 6 0 5.211362 0.264063 -1.395371 30 6 0 6.383510 0.231334 -0.627069 31 6 0 7.628226 0.638183 -1.199047 32 1 0 -1.532966 -2.012612 1.028660 33 1 0 -0.366514 1.026410 1.160729 34 1 0 -1.844485 0.412614 1.939190 35 1 0 -0.148432 -2.116446 -1.697657 36 1 0 -1.795880 -2.689951 -1.362411 37 1 0 -0.407196 -3.492170 -0.607304 38 1 0 -1.058941 1.225535 -1.330615 39 1 0 -2.811904 0.059086 -2.526915 40 1 0 -5.991247 -1.450692 0.954954 41 1 0 -5.211340 -0.319965 -3.119400 42 1 0 -3.524135 2.297224 2.290450 43 1 0 3.083843 -1.358008 3.206311 44 1 0 -2.663318 4.517483 -1.128084 45 1 0 5.106131 -0.939126 2.285833 46 1 0 3.095961 -0.108372 -1.420038 47 1 0 7.239309 -0.232970 1.299829 48 1 0 5.250611 0.600038 -2.426183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436907 0.000000 3 F 8.748961 4.678982 0.000000 4 O 4.617829 4.273520 6.296611 0.000000 5 N 5.082422 3.622698 6.201604 2.933887 0.000000 6 N 2.562503 5.332892 8.718928 3.128013 4.799538 7 N 5.939305 4.747279 6.551104 2.775888 1.351202 8 N 7.163234 4.982921 6.394298 4.786525 2.190105 9 N 9.353916 12.846963 15.793705 9.546544 11.068831 10 C 3.866016 2.899727 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392258 3.840714 12 C 3.678911 2.965563 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228887 1.352935 3.591432 3.737842 3.478723 17 C 6.258853 3.616673 3.612679 2.746364 3.664936 18 C 2.538598 6.255694 9.976344 4.400748 5.650313 19 C 6.534262 2.334420 2.344899 4.868036 4.519904 20 C 7.402941 4.111410 2.355364 4.135512 4.665474 21 C 5.965240 3.824604 6.104843 4.205182 1.342588 22 C 1.712817 6.005687 10.150420 5.144292 5.871080 23 C 7.495348 3.591094 1.340295 4.994166 5.001906 24 C 3.980067 7.633725 11.135699 5.195170 6.600187 25 C 7.080885 5.382012 6.622180 4.019267 2.089699 26 C 4.705556 8.721254 12.438763 6.561810 7.725746 27 C 4.975187 8.063044 11.079247 4.914191 6.679187 28 C 6.080283 9.996467 13.543610 7.483487 8.741922 29 C 6.293188 9.425730 12.301008 6.083573 7.828650 30 C 6.768106 10.318737 13.486557 7.282753 8.792813 31 C 8.193123 11.708965 14.746555 8.507416 10.028503 32 H 2.769299 2.339076 6.069833 3.304185 4.108989 33 H 3.283207 3.894019 7.443749 2.593845 2.073045 34 H 3.416213 2.308909 6.350448 3.354936 2.059554 35 H 4.380740 4.956295 6.942711 2.528821 5.192425 36 H 4.784362 3.910984 5.450530 3.101231 5.175766 37 H 3.818527 4.604531 7.068348 3.846454 5.940066 38 H 5.212960 4.606490 6.396417 0.977224 2.438636 39 H 6.468249 4.493885 4.498411 2.322930 3.858822 40 H 6.935521 2.570878 2.609187 5.840919 5.222567 41 H 8.358551 5.195308 2.598399 4.755335 5.460646 42 H 5.871165 3.451587 6.129382 4.880428 2.132232 43 H 2.447697 6.815494 11.109347 6.189218 6.696124 44 H 8.014985 6.383938 7.119393 4.613603 3.130920 45 H 4.437183 8.693306 12.674312 7.057902 7.971069 46 H 4.904181 7.445999 10.158078 3.987606 6.027280 47 H 6.780323 10.852724 14.535930 8.521806 9.646440 48 H 7.116507 9.905036 12.422589 6.238873 8.135384 6 7 8 9 10 6 N 0.000000 7 N 5.079859 0.000000 8 N 6.950666 2.254814 0.000000 9 N 7.611735 10.672024 12.655883 0.000000 10 C 3.229706 2.975672 4.499327 10.380232 0.000000 11 C 2.495805 4.453420 5.942464 10.049462 1.562252 12 C 3.574084 2.427960 3.608926 10.418820 1.547212 13 C 4.671927 3.426354 4.411309 11.825715 1.535088 14 C 3.025942 5.382493 7.026888 10.100167 2.552972 15 C 1.298271 4.886956 6.492455 8.871568 2.557871 16 C 5.521371 4.314004 4.689491 12.924708 2.578071 17 C 5.500978 3.712001 4.733754 12.222438 2.548138 18 C 1.377212 5.982517 7.746250 6.865803 4.440607 19 C 6.852289 5.237904 5.242124 14.222890 3.868109 20 C 6.836347 4.740662 5.279382 13.577045 3.844191 21 C 6.045940 2.198878 1.323639 12.252347 3.604399 22 C 2.314735 6.472002 7.940531 7.775838 4.816676 23 C 7.397070 5.391273 5.495951 14.497080 4.333354 24 C 2.453501 6.693204 8.587752 5.395767 5.548769 25 C 6.388775 1.323839 1.353296 11.703412 4.126700 26 C 3.743441 7.869711 9.652435 4.833096 6.836891 27 C 2.829331 6.498204 8.573010 4.834835 5.608765 28 C 4.877906 8.726062 10.574805 3.510856 7.935336 29 C 4.214543 7.507060 9.595684 3.512383 6.900771 30 C 5.071859 8.568643 10.553611 2.592162 7.968593 31 C 6.466816 9.698868 11.688179 1.163175 9.285930 32 H 3.329170 4.968881 6.100527 10.939216 2.143943 33 H 2.951399 2.731716 4.162121 9.440830 2.159829 34 H 4.055902 3.303034 3.920212 11.101894 2.194045 35 H 2.795997 5.287998 7.172057 9.316134 2.830287 36 H 4.063477 5.509226 6.983897 11.064594 2.767392 37 H 3.259821 6.386861 7.986381 10.144224 3.502097 38 H 3.782861 1.921798 4.055493 9.709711 1.934187 39 H 5.274203 3.558437 4.967589 11.522068 2.707974 40 H 7.583498 6.073435 5.796770 15.061152 4.731064 41 H 7.578958 5.317155 5.866986 13.988822 4.713754 42 H 6.398837 3.228128 2.151990 12.861051 4.013757 43 H 3.358569 7.331847 8.682589 7.747651 5.836285 44 H 7.091815 2.103190 2.149762 11.860766 4.960893 45 H 4.107126 8.280676 9.906239 5.634147 7.129257 46 H 2.447847 5.758710 7.916584 5.654756 4.826967 47 H 5.844698 9.673971 11.445868 3.492344 8.914536 48 H 4.843764 7.645780 9.794782 3.495262 7.227351 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397034 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827484 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907736 2.534593 3.628694 6.126381 5.435249 22 C 3.914589 4.583064 6.195847 4.756198 2.439112 23 C 5.072914 5.090939 2.798388 5.183566 6.530078 24 C 4.940441 5.564975 7.047592 5.331955 3.584022 25 C 5.644014 3.477888 4.237363 6.572785 6.146235 26 C 6.171148 6.702804 8.342759 6.607137 4.731100 27 C 5.219853 5.814699 7.061212 5.377037 4.120820 28 C 7.362435 7.829594 9.446212 7.682269 5.978373 29 C 6.582194 7.081345 8.330987 6.648962 5.506442 30 C 7.544770 8.000478 9.446831 7.705915 6.308196 31 C 8.919257 9.322048 10.745920 9.012106 7.718877 32 H 1.094381 2.818763 2.631189 2.151243 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829851 4.236489 3.124689 35 H 2.165782 4.183823 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408350 2.737251 3.781973 3.749275 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091750 3.427674 5.621359 6.467097 41 H 5.628821 5.714711 3.427687 5.392110 7.030744 42 H 5.099803 2.874880 3.935831 6.405300 5.620932 43 H 4.948971 5.461810 7.197636 5.796462 3.499177 44 H 6.491159 4.460857 5.035960 7.287604 6.982770 45 H 6.358552 6.879995 8.610886 6.914303 4.862312 46 H 4.565777 5.215172 6.215208 4.616339 3.711692 47 H 8.302437 8.732198 10.430363 8.657465 6.875671 48 H 7.044974 7.512894 8.580068 6.978071 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768874 4.309853 6.818474 4.531542 4.997269 22 C 6.660011 7.299807 1.373659 8.012126 8.564893 23 C 2.368916 2.386606 8.652421 1.387236 1.386348 24 C 7.918212 7.803905 1.470273 9.269668 9.172499 25 C 4.903519 4.348009 7.244137 5.577254 5.081569 26 C 9.130884 9.162284 2.511287 10.496560 10.527545 27 C 8.118174 7.584776 2.481636 9.420183 8.956434 28 C 10.326416 10.156631 3.780551 11.684695 11.534948 29 C 9.439062 8.753248 3.761650 10.724047 10.114586 30 C 10.470783 9.979483 4.273668 11.794271 11.353719 31 C 11.816164 11.197154 5.702636 13.125251 12.561720 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125303 4.782726 4.170701 5.120299 35 H 4.560349 3.845790 4.092856 5.579793 4.996952 36 H 3.363649 3.002814 5.346057 4.145049 3.845478 37 H 4.539225 4.631411 4.297476 5.500436 5.576098 38 H 4.025095 2.908346 4.931038 5.081361 4.228723 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698920 4.800968 7.092643 4.389423 5.367626 43 H 7.578424 8.339428 2.219835 8.919570 9.591039 44 H 5.790826 4.899522 7.948310 6.361022 5.539916 45 H 9.254450 9.554136 2.745156 10.622540 10.893526 46 H 7.355395 6.624951 2.668190 8.612478 7.985054 47 H 11.257846 11.186772 4.656491 12.624903 12.563845 48 H 9.778536 8.835356 4.629256 11.008868 10.163568 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072187 8.852160 0.000000 24 C 7.805587 2.539338 9.806884 0.000000 25 C 2.089705 7.664054 5.631436 7.930219 0.000000 26 C 8.856920 3.029356 11.108793 1.403345 9.055481 27 C 7.956381 3.776027 9.766135 1.402929 7.724443 28 C 9.889644 4.412638 12.213306 2.425529 9.874093 29 C 9.088974 4.958486 11.000628 2.426025 8.664302 30 C 9.999925 5.220285 12.170212 2.803607 9.700649 31 C 11.223469 6.625639 13.440793 4.232594 10.773592 32 H 4.948962 4.213327 4.838797 5.688320 6.037982 33 H 3.201965 3.824652 6.133011 4.641710 3.870378 34 H 2.648003 4.605611 5.111623 6.043718 4.137128 35 H 6.404070 4.865816 5.735765 4.895353 6.522056 36 H 6.152005 5.780722 4.323226 6.395748 6.579455 37 H 7.008178 4.632919 5.936801 5.357814 7.591617 38 H 3.679106 5.669675 5.131060 5.619070 3.143054 39 H 4.692618 7.283770 3.373841 7.427691 4.288524 40 H 5.042616 8.511472 2.162420 9.983784 6.325019 41 H 5.782197 9.438060 2.144950 9.846247 5.548937 42 H 1.081164 6.942571 5.166382 8.195484 3.149278 43 H 7.612267 1.080614 9.823251 2.949015 8.470715 44 H 3.135245 8.483087 6.222868 8.493032 1.081409 45 H 9.018927 2.733372 11.352806 2.164891 9.444923 46 H 7.344931 4.039224 8.860529 2.146571 7.005468 47 H 10.747020 5.073337 13.203918 3.408825 10.792104 48 H 9.408083 5.900110 11.153530 3.409494 8.755120 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718568 3.719466 2.452977 2.453516 1.428987 32 H 6.809175 6.140475 8.076869 7.519650 8.393290 33 H 5.726224 4.944994 6.825821 6.182841 7.027886 34 H 7.074131 6.498742 8.292042 7.805533 8.620815 35 H 6.231080 4.686022 7.171648 5.872444 7.023140 36 H 7.688589 6.364392 8.747746 7.604520 8.716481 37 H 6.514648 5.552953 7.612909 6.804303 7.744582 38 H 6.945543 5.268737 7.798552 6.343920 7.541451 39 H 8.815692 7.029212 9.702191 8.105258 9.391204 40 H 11.151703 10.242951 12.388796 11.574233 12.588352 41 H 11.226540 9.499991 12.161287 10.580458 11.872497 42 H 9.178030 8.508167 10.291335 9.696800 10.532865 43 H 2.922754 4.322019 4.258670 5.322869 5.301755 44 H 9.617061 8.136566 10.323308 8.953972 10.023332 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147264 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344767 3.257869 0.000000 34 H 9.981567 2.609182 1.779648 0.000000 35 H 8.265169 3.059496 4.253878 4.743353 0.000000 36 H 9.995846 2.499026 4.713880 4.530876 1.776340 37 H 9.054170 2.476454 4.852335 4.878295 1.774386 38 H 8.707994 4.034412 2.593435 3.459703 3.483186 39 H 10.540157 4.309261 4.529279 4.583336 3.537611 40 H 13.946081 4.494158 6.149472 4.651479 6.451206 41 H 13.017690 5.796714 6.603376 6.120597 5.557134 42 H 11.802719 4.912389 3.586337 2.548796 6.839654 43 H 6.636519 5.146416 4.666349 5.387868 5.922140 44 H 10.998631 6.969317 4.764616 5.189278 7.117449 45 H 4.581840 6.841817 5.922755 7.089318 6.698112 46 H 4.598653 5.572182 4.465067 5.996987 3.825640 47 H 2.674798 8.955080 7.710637 9.129123 8.192138 48 H 2.675887 8.048527 6.678310 8.332586 6.087668 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984360 4.817125 0.000000 39 H 3.153661 4.698824 2.421697 0.000000 40 H 4.950459 6.147349 6.059180 4.950865 0.000000 41 H 4.513226 6.281187 4.778152 2.500402 4.299670 42 H 6.418892 7.185358 4.509747 5.359435 4.681567 43 H 6.816084 5.593359 6.664912 8.344931 9.350639 44 H 7.263226 8.337616 3.667692 4.675051 7.143757 45 H 8.000801 6.729416 7.468103 9.319562 11.188598 46 H 5.531544 4.937888 4.364689 6.012993 9.487874 47 H 9.734419 8.528105 8.826518 10.759003 13.290951 48 H 7.849119 7.215627 6.434435 8.081270 11.917086 41 42 43 44 45 41 H 0.000000 42 H 6.242021 0.000000 43 H 10.483426 7.606898 0.000000 44 H 5.818819 4.166165 9.291837 0.000000 45 H 11.664052 9.217129 2.261059 10.089289 0.000000 46 H 8.481972 7.961174 4.792165 7.392771 4.297024 47 H 13.211957 11.101123 4.708320 11.248270 2.453836 48 H 10.525178 10.105604 6.344590 8.925340 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740324 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800601906 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000003 -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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 603. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3065 356. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 603. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2714 71. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 5 cycles NFock= 5 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 0.000000488 -0.000002477 -0.000001686 2 9 0.000000314 -0.000001729 -0.000000397 3 9 -0.000000270 0.000001063 0.000000210 4 8 -0.000000127 0.000001146 0.000000421 5 7 -0.000000023 -0.000000658 0.000002246 6 7 0.000000077 -0.000000308 -0.000001176 7 7 -0.000000053 0.000000214 0.000003143 8 7 -0.000000181 -0.000000686 0.000004235 9 7 -0.000000296 0.000001813 -0.000000467 10 6 -0.000000103 0.000000029 0.000000231 11 6 0.000000004 -0.000000276 -0.000001193 12 6 0.000000100 -0.000000961 0.000001119 13 6 -0.000000182 0.000000281 0.000000004 14 6 -0.000000087 0.000000775 -0.000002177 15 6 0.000000221 -0.000000680 -0.000001177 16 6 0.000000184 -0.000000550 -0.000000068 17 6 -0.000000200 0.000001497 0.000000568 18 6 0.000000072 -0.000000905 -0.000001217 19 6 0.000000158 -0.000000370 0.000000055 20 6 -0.000000305 0.000001811 0.000000428 21 6 0.000000368 -0.000001490 0.000002998 22 6 0.000000429 -0.000002129 -0.000001507 23 6 -0.000000161 0.000000882 0.000000144 24 6 0.000000127 -0.000000352 -0.000001045 25 6 -0.000000164 0.000000091 0.000003986 26 6 0.000000458 -0.000000981 -0.000001321 27 6 -0.000000069 0.000000939 -0.000000980 28 6 0.000000060 -0.000000445 -0.000001262 29 6 -0.000000080 0.000001406 -0.000000441 30 6 -0.000000020 0.000000818 -0.000000821 31 6 -0.000000553 0.000001167 -0.000000474 32 1 0.000000301 -0.000001000 -0.000001525 33 1 0.000000131 -0.000001136 0.000001084 34 1 0.000000317 -0.000001822 0.000000756 35 1 -0.000000211 0.000001551 -0.000001867 36 1 -0.000000116 0.000001200 -0.000002089 37 1 -0.000000005 0.000000530 -0.000003089 38 1 -0.000000270 0.000001231 0.000001271 39 1 -0.000000438 0.000002233 0.000000624 40 1 0.000000182 -0.000001101 -0.000000232 41 1 -0.000000533 0.000002715 0.000000628 42 1 0.000000323 -0.000002173 0.000002772 43 1 0.000000589 -0.000002896 -0.000001695 44 1 -0.000000344 0.000000965 0.000004720 45 1 0.000000412 -0.000001974 -0.000001617 46 1 -0.000000226 0.000001375 -0.000000537 47 1 0.000000166 -0.000001002 -0.000001338 48 1 -0.000000464 0.000002371 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004720 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000371 RMS 0.000000056 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= -3.73D-11 DEPred=-3.13D-11 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.41D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 152 151 150 149 148 147 146 145 144 143 RFO step: Lambda=-3.28878647D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.54240 0.45760 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003207 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 -0.00000 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0.00000 0.00544 D25 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D26 0.00736 -0.00000 -0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 -0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 -0.00000 -0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 0.00000 -0.00000 0.00000 0.00000 -0.91568 D31 1.25266 0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98202 -0.00000 -0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 -0.00000 -0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 -0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 -0.00000 -0.00000 0.00000 0.00000 1.23094 D36 1.18052 -0.00000 -0.00000 0.00000 0.00000 1.18052 D37 -2.93432 0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 -0.00000 -0.00000 0.00000 0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16051 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 -0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 -0.00000 -0.00000 0.00000 0.00000 0.05352 D50 1.12908 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 -0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 -0.00000 0.00000 0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97580 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 -0.00000 0.00000 -0.00000 1.93530 D64 -1.23683 -0.00000 -0.00000 0.00000 -0.00000 -1.23683 D65 -2.16755 -0.00000 -0.00000 0.00000 -0.00000 -2.16756 D66 0.94350 -0.00000 -0.00000 0.00000 -0.00000 0.94350 D67 -0.10284 -0.00000 -0.00000 0.00000 -0.00000 -0.10284 D68 3.00821 -0.00000 -0.00000 0.00000 -0.00000 3.00821 D69 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D75 0.00424 0.00000 -0.00000 0.00000 -0.00000 0.00424 D76 -3.12878 -0.00000 -0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D78 0.00310 -0.00000 -0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 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0.00000 0.00000 0.00000 3.14088 D98 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D101 -3.13678 -0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D102 0.01186 -0.00000 -0.00001 -0.00000 -0.00001 0.01185 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13033 -0.00000 -0.00001 0.00000 -0.00001 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D111 3.13249 -0.00000 0.00001 -0.00000 0.00001 3.13250 D112 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000211 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-1.799006D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568668 -1.110791 1.745517 3 9 0 -7.012476 -1.111383 -1.421984 4 8 0 -0.870878 0.268626 -1.268136 5 7 0 -2.116380 2.042199 0.709454 6 7 0 1.546304 -1.023603 0.239131 7 7 0 -1.807979 2.736012 -0.408248 8 7 0 -3.470229 3.763711 0.716451 9 7 0 8.641677 0.969524 -1.663924 10 6 0 -1.557700 -0.217214 -0.142853 11 6 0 -0.888937 -1.569575 0.262740 12 6 0 -1.426309 0.804079 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929584 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263994 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850770 -0.476837 -2.109092 21 6 0 -3.108925 2.666772 1.363139 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900683 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756350 -0.359983 26 6 0 5.123704 -0.597715 1.256083 27 6 0 4.007699 -0.131751 -0.833823 28 6 0 6.332107 -0.203672 0.705802 29 6 0 5.211378 0.263999 -1.395392 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628232 0.638170 -1.199049 32 1 0 -1.532964 -2.012616 1.028648 33 1 0 -0.366514 1.026408 1.160734 34 1 0 -1.844484 0.412605 1.939193 35 1 0 -0.148429 -2.116433 -1.697669 36 1 0 -1.795878 -2.689939 -1.362428 37 1 0 -0.407195 -3.492163 -0.607324 38 1 0 -1.058945 1.225546 -1.330611 39 1 0 -2.811905 0.059101 -2.526914 40 1 0 -5.991245 -1.450697 0.954949 41 1 0 -5.211341 -0.319948 -3.119400 42 1 0 -3.524136 2.297210 2.290468 43 1 0 3.083842 -1.358021 3.206306 44 1 0 -2.663333 4.517487 -1.128058 45 1 0 5.106112 -0.939016 2.285868 46 1 0 3.095983 -0.108474 -1.420074 47 1 0 7.239292 -0.232872 1.299862 48 1 0 5.250636 0.599927 -2.426219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678982 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082419 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799541 7 N 5.939304 4.747275 6.551099 2.775889 1.351201 8 N 7.163231 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846966 15.793709 9.546550 11.068846 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918365 14 C 3.914634 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737842 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965236 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633725 11.135700 5.195173 6.600191 25 C 7.080883 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561802 7.725721 27 C 4.975189 8.063055 11.079254 4.914209 6.679229 28 C 6.080283 9.996460 13.543608 7.483482 8.741904 29 C 6.293189 9.425739 12.301016 6.083589 7.828691 30 C 6.768107 10.318739 13.486560 7.282758 8.792824 31 C 8.193123 11.708967 14.746558 8.507421 10.028516 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283206 3.894019 7.443749 2.593844 2.073045 34 H 3.416208 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942713 2.528822 5.192427 36 H 4.784362 3.910986 5.450531 3.101229 5.175765 37 H 3.818530 4.604531 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460646 42 H 5.871159 3.451583 6.129382 4.880429 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696123 44 H 8.014984 6.383931 7.119384 4.613603 3.130920 45 H 4.437184 8.693291 12.674307 7.057887 7.971017 46 H 4.904183 7.446018 10.158090 3.987641 6.027355 47 H 6.780323 10.852712 14.535925 8.521795 9.646405 48 H 7.116509 9.905052 12.422600 6.238898 8.135448 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611735 10.672044 12.655905 0.000000 10 C 3.229708 2.975672 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427960 3.608926 10.418829 1.547212 13 C 4.671928 3.426352 4.411307 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100161 2.552972 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.314000 4.689486 12.924711 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222893 3.868109 20 C 6.836348 4.740659 5.279379 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252364 3.604398 22 C 2.314734 6.472003 7.940530 7.775839 4.816676 23 C 7.397071 5.391269 5.495945 14.497084 4.333354 24 C 2.453501 6.693211 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703437 4.126699 26 C 3.743443 7.869687 9.652405 4.833095 6.836883 27 C 2.829328 6.498253 8.573062 4.834835 5.608780 28 C 4.877908 8.726045 10.574783 3.510855 7.935330 29 C 4.214541 7.507109 9.595737 3.512382 6.900785 30 C 5.071859 8.568658 10.553628 2.592162 7.968597 31 C 6.466816 9.698886 11.688199 1.163175 9.285935 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440839 2.159829 34 H 4.055902 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.287999 7.172058 9.316128 2.830288 36 H 4.063476 5.509224 6.983895 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144217 3.502097 38 H 3.782866 1.921800 4.055495 9.709723 1.934187 39 H 5.274205 3.558436 4.967589 11.522073 2.707974 40 H 7.583498 6.073430 5.796762 15.061155 4.731064 41 H 7.578960 5.317153 5.866984 13.988827 4.713754 42 H 6.398839 3.228128 2.151990 12.861064 4.013758 43 H 3.358569 7.331850 8.682589 7.747654 5.836285 44 H 7.091821 2.103190 2.149761 11.860794 4.960892 45 H 4.107131 8.280626 9.906177 5.634146 7.129242 46 H 2.447842 5.758797 7.916672 5.654756 4.826996 47 H 5.844700 9.673936 11.445824 3.492344 8.914525 48 H 4.843761 7.645856 9.794865 3.495262 7.227373 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395713 3.825844 4.489544 17 C 3.570582 3.640905 1.397034 3.630760 4.920000 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702783 8.342753 6.607152 4.731102 27 C 5.219850 5.814730 7.061224 5.377017 4.120819 28 C 7.362437 7.829579 9.446208 7.682280 5.978374 29 C 6.582191 7.081373 8.330998 6.648944 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919257 9.322056 10.745924 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358559 6.879956 8.610874 6.914332 4.862317 46 H 4.565772 5.215228 6.215230 4.616300 3.711689 47 H 8.302440 8.732171 10.430354 8.657484 6.875672 48 H 7.044970 7.512938 8.580085 6.978041 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818474 4.531538 4.997268 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903513 4.348005 7.244141 5.577247 5.081564 26 C 9.130877 9.162280 2.511288 10.496555 10.527542 27 C 8.118184 7.584787 2.481637 9.420191 8.956443 28 C 10.326411 10.156628 3.780551 11.684691 11.534947 29 C 9.439072 8.753259 3.761651 10.724056 10.114595 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125304 4.782724 4.170701 5.120300 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149134 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092641 4.389421 5.367628 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948315 6.361014 5.539909 45 H 9.254438 9.554128 2.745158 10.622530 10.893521 46 H 7.355413 6.624970 2.668191 8.612493 7.985069 47 H 11.257837 11.186766 4.656491 12.624896 12.563841 48 H 9.778552 8.835372 4.629256 11.008881 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805591 2.539338 9.806885 0.000000 25 C 2.089705 7.664054 5.631430 7.930227 0.000000 26 C 8.856891 3.029356 11.108789 1.403345 9.055454 27 C 7.956426 3.776029 9.766143 1.402929 7.724498 28 C 9.889623 4.412638 12.213304 2.425529 9.874075 29 C 9.089018 4.958488 11.000637 2.426025 8.664358 30 C 9.999937 5.220286 12.170216 2.803607 9.700667 31 C 11.223484 6.625640 13.440797 4.232594 10.773614 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641713 3.870379 34 H 2.648003 4.605606 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735767 4.895352 6.522057 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357814 7.591617 38 H 3.679108 5.669677 5.131057 5.619076 3.143055 39 H 4.692620 7.283769 3.373841 7.427694 4.288522 40 H 5.042612 8.511469 2.162420 9.983784 6.325011 41 H 5.782197 9.438059 2.144950 9.846249 5.548932 42 H 1.081164 6.942565 5.166383 8.195486 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470717 44 H 3.135245 8.483088 6.222860 8.493042 1.081409 45 H 9.018868 2.733370 11.352800 2.164892 9.444866 46 H 7.345009 4.039227 8.860543 2.146571 7.005561 47 H 10.746978 5.073336 13.203912 3.408825 10.792064 48 H 9.408153 5.900113 11.153542 3.409494 8.755206 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726200 4.945031 6.825803 6.182874 7.027893 34 H 7.074110 6.498768 8.292026 7.805557 8.620819 35 H 6.231095 4.686000 7.171658 5.872424 7.023135 36 H 7.688603 6.364374 8.747756 7.604503 8.716477 37 H 6.514672 5.552923 7.612927 6.804275 7.744577 38 H 6.945532 5.268770 7.798544 6.343951 7.541461 39 H 8.815689 7.029224 9.702189 8.105270 9.391209 40 H 11.151698 10.242959 12.388792 11.574241 12.588354 41 H 11.226538 9.499999 12.161287 10.580467 11.872501 42 H 9.178000 8.508207 10.291312 9.696840 10.532874 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617035 8.136625 10.323291 8.954033 10.023353 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530876 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583337 3.537612 40 H 13.946083 4.494158 6.149471 4.651479 6.451208 41 H 13.017695 5.796713 6.603376 6.120599 5.557135 42 H 11.802731 4.912387 3.586337 2.548796 6.839655 43 H 6.636521 5.146415 4.666350 5.387865 5.922139 44 H 10.998657 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922707 7.089277 6.698140 46 H 4.598653 5.572176 4.465133 5.997034 3.825594 47 H 2.674798 8.955084 7.710605 9.129095 8.192156 48 H 2.675887 8.048522 6.678360 8.332625 6.087635 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681564 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263222 8.337615 3.667693 4.675049 7.143748 45 H 8.000828 6.729463 7.468077 9.319555 11.188588 46 H 5.531509 4.937830 4.364750 6.013013 9.487888 47 H 9.734437 8.528135 8.826500 10.758998 13.290944 48 H 7.849090 7.215582 6.434482 8.081287 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664048 9.217069 2.261051 10.089232 0.000000 46 H 8.481985 7.961244 4.792171 7.392869 4.297025 47 H 13.211954 11.101081 4.708318 11.248230 2.453834 48 H 10.525191 10.105668 6.344595 8.925436 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799188175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3325. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2276. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2405 722. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000517 -0.000002360 -0.000001595 2 9 0.000000297 -0.000001736 -0.000000407 3 9 -0.000000330 0.000001065 0.000000194 4 8 -0.000000246 0.000001219 0.000000504 5 7 0.000000005 -0.000000484 0.000002149 6 7 0.000000092 -0.000000183 -0.000001128 7 7 -0.000000350 0.000000103 0.000003347 8 7 -0.000000286 -0.000000533 0.000004259 9 7 -0.000000349 0.000001776 -0.000000448 10 6 -0.000000144 0.000000098 0.000000185 11 6 0.000000024 -0.000000273 -0.000001244 12 6 0.000000065 -0.000000818 0.000001094 13 6 -0.000000215 0.000000263 0.000000086 14 6 -0.000000095 0.000000812 -0.000002132 15 6 0.000000222 -0.000000835 -0.000001321 16 6 0.000000328 -0.000000508 -0.000000201 17 6 -0.000000137 0.000001498 0.000000657 18 6 0.000000186 -0.000000928 -0.000001207 19 6 0.000000092 -0.000000373 0.000000036 20 6 -0.000000257 0.000001822 0.000000375 21 6 0.000000561 -0.000001910 0.000003081 22 6 0.000000440 -0.000002158 -0.000001577 23 6 -0.000000148 0.000000841 0.000000228 24 6 0.000000094 -0.000000372 -0.000001077 25 6 0.000000139 0.000000176 0.000003679 26 6 0.000000246 -0.000001034 -0.000001342 27 6 -0.000000170 0.000000883 -0.000000712 28 6 0.000000100 -0.000000526 -0.000001089 29 6 -0.000000324 0.000001452 -0.000000597 30 6 -0.000000165 0.000000725 -0.000000697 31 6 -0.000000017 0.000001391 -0.000000706 32 1 0.000000262 -0.000001021 -0.000001533 33 1 0.000000117 -0.000001140 0.000001097 34 1 0.000000357 -0.000001862 0.000000729 35 1 -0.000000217 0.000001546 -0.000001853 36 1 -0.000000123 0.000001189 -0.000002100 37 1 0.000000014 0.000000516 -0.000003087 38 1 -0.000000221 0.000001097 0.000001368 39 1 -0.000000472 0.000002221 0.000000613 40 1 0.000000181 -0.000001093 -0.000000246 41 1 -0.000000539 0.000002710 0.000000638 42 1 0.000000276 -0.000002192 0.000002801 43 1 0.000000563 -0.000002895 -0.000001714 44 1 -0.000000374 0.000001022 0.000004699 45 1 0.000000416 -0.000002002 -0.000001660 46 1 -0.000000234 0.000001414 -0.000000530 47 1 0.000000237 -0.000001022 -0.000001362 48 1 -0.000000420 0.000002422 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004699 RMS 0.000001287 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 0.000000062 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= 2.50D-11 DEPred=-1.80D-11 R=-1.39D+00 Trust test=-1.39D+00 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 153 152 151 150 149 148 147 146 145 144 RFO step: Lambda=-4.22300263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44940 0.55060 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 -0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 -0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 -0.00000 0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 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0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000122 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-1.509147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720580 2.572130 2 9 0 -3.568669 -1.110785 1.745520 3 9 0 -7.012476 -1.111387 -1.421982 4 8 0 -0.870878 0.268620 -1.268138 5 7 0 -2.116377 2.042201 0.709447 6 7 0 1.546303 -1.023603 0.239134 7 7 0 -1.807977 2.736010 -0.408258 8 7 0 -3.470224 3.763715 0.716438 9 7 0 8.641673 0.969535 -1.663921 10 6 0 -1.557700 -0.217216 -0.142853 11 6 0 -0.888938 -1.569576 0.262745 12 6 0 -1.426308 0.804081 1.011942 13 6 0 -3.036610 -0.461811 -0.473750 14 6 0 -0.805619 -2.526568 -0.929576 15 6 0 0.475066 -1.390089 0.874466 16 6 0 -3.968622 -0.892779 0.471572 17 6 0 -3.517896 -0.264001 -1.770259 18 6 0 2.648260 -0.974211 1.063733 19 6 0 -5.305125 -1.117975 0.185333 20 6 0 -4.850770 -0.476845 -2.109091 21 6 0 -3.108922 2.666777 1.363129 22 6 0 2.400801 -1.320532 2.369782 23 6 0 -5.723943 -0.900686 -1.119198 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650075 3.756348 -0.359997 26 6 0 5.123709 -0.597748 1.256073 27 6 0 4.007691 -0.131717 -0.833811 28 6 0 6.332112 -0.203702 0.705793 29 6 0 5.211369 0.264036 -1.395379 30 6 0 6.383512 0.231330 -0.627069 31 6 0 7.628229 0.638178 -1.199047 32 1 0 -1.532965 -2.012613 1.028654 33 1 0 -0.366513 1.026410 1.160730 34 1 0 -1.844484 0.412611 1.939191 35 1 0 -0.148431 -2.116440 -1.697662 36 1 0 -1.795879 -2.689945 -1.362419 37 1 0 -0.407196 -3.492167 -0.607312 38 1 0 -1.058943 1.225539 -1.330616 39 1 0 -2.811905 0.059092 -2.526915 40 1 0 -5.991246 -1.450693 0.954953 41 1 0 -5.211341 -0.319959 -3.119400 42 1 0 -3.524133 2.297220 2.290460 43 1 0 3.083843 -1.358017 3.206308 44 1 0 -2.663327 4.517483 -1.128074 45 1 0 5.106123 -0.939080 2.285848 46 1 0 3.095971 -0.108415 -1.420053 47 1 0 7.239302 -0.232928 1.299844 48 1 0 5.250622 0.599991 -2.426198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082423 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799539 7 N 5.939307 4.747275 6.551100 2.775889 1.351201 8 N 7.163235 4.982916 6.394295 4.786526 2.190105 9 N 9.353916 12.846963 15.793707 9.546547 11.068837 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678912 2.965562 6.387353 2.407070 1.449358 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478722 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976343 4.400748 5.650313 19 C 6.534261 2.334420 2.344899 4.868036 4.519903 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965240 3.824600 6.104843 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144293 5.871081 23 C 7.495347 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633725 11.135700 5.195171 6.600188 25 C 7.080887 5.382007 6.622175 4.019267 2.089699 26 C 4.705556 8.721250 12.438762 6.561807 7.725735 27 C 4.975188 8.063048 11.079251 4.914199 6.679205 28 C 6.080283 9.996463 13.543609 7.483485 8.741914 29 C 6.293188 9.425733 12.301012 6.083580 7.828668 30 C 6.768106 10.318737 13.486559 7.282755 8.792818 31 C 8.193123 11.708965 14.746556 8.507418 10.028508 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956296 6.942713 2.528821 5.192426 36 H 4.784361 3.910986 5.450530 3.101229 5.175766 37 H 3.818526 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606489 6.396415 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858823 40 H 6.935519 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871164 3.451585 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109346 6.189219 6.696125 44 H 8.014988 6.383932 7.119386 4.613603 3.130920 45 H 4.437183 8.693299 12.674310 7.057896 7.971047 46 H 4.904182 7.446007 10.158084 3.987621 6.027313 47 H 6.780323 10.852718 14.535928 8.521801 9.646425 48 H 7.116508 9.905043 12.422594 6.238884 8.135411 6 7 8 9 10 6 N 0.000000 7 N 5.079861 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611735 10.672034 12.655893 0.000000 10 C 3.229707 2.975671 4.499326 10.380234 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418823 1.547212 13 C 4.671927 3.426352 4.411308 11.825716 1.535088 14 C 3.025942 5.382492 7.026888 10.100165 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521371 4.314000 4.689488 12.924709 2.578071 17 C 5.500979 3.711999 4.733754 12.222441 2.548138 18 C 1.377212 5.982520 7.746252 6.865803 4.440608 19 C 6.852289 5.237900 5.242120 14.222891 3.868109 20 C 6.836347 4.740660 5.279381 13.577047 3.844191 21 C 6.045940 2.198878 1.323639 12.252353 3.604398 22 C 2.314735 6.472005 7.940532 7.775838 4.816677 23 C 7.397070 5.391270 5.495948 14.497082 4.333354 24 C 2.453501 6.693208 8.587755 5.395767 5.548770 25 C 6.388777 1.323839 1.353296 11.703424 4.126699 26 C 3.743442 7.869702 9.652422 4.833095 6.836888 27 C 2.829330 6.498226 8.573032 4.834835 5.608771 28 C 4.877907 8.726056 10.574796 3.510855 7.935333 29 C 4.214542 7.507082 9.595707 3.512382 6.900778 30 C 5.071859 8.568651 10.553619 2.592162 7.968595 31 C 6.466816 9.698877 11.688188 1.163175 9.285932 32 H 3.329170 4.968880 6.100526 10.939216 2.143943 33 H 2.951399 2.731716 4.162122 9.440833 2.159829 34 H 4.055901 3.303034 3.920211 11.101895 2.194045 35 H 2.795996 5.287999 7.172058 9.316132 2.830288 36 H 4.063477 5.509224 6.983896 11.064592 2.767392 37 H 3.259821 6.386861 7.986380 10.144222 3.502097 38 H 3.782864 1.921800 4.055495 9.709717 1.934187 39 H 5.274204 3.558436 4.967590 11.522071 2.707974 40 H 7.583498 6.073431 5.796765 15.061153 4.731064 41 H 7.578958 5.317154 5.866986 13.988825 4.713754 42 H 6.398837 3.228127 2.151990 12.861054 4.013758 43 H 3.358569 7.331851 8.682591 7.747652 5.836286 44 H 7.091818 2.103190 2.149762 11.860781 4.960892 45 H 4.107128 8.280656 9.906213 5.634146 7.129251 46 H 2.447845 5.758748 7.916622 5.654756 4.826980 47 H 5.844699 9.673957 11.445849 3.492344 8.914531 48 H 4.843763 7.645814 9.794818 3.495262 7.227361 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583064 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564975 7.047592 5.331955 3.584022 25 C 5.644013 3.477888 4.237360 6.572783 6.146236 26 C 6.171149 6.702794 8.342756 6.607143 4.731101 27 C 5.219852 5.814712 7.061217 5.377029 4.120819 28 C 7.362436 7.829587 9.446210 7.682274 5.978374 29 C 6.582193 7.081357 8.330992 6.648954 5.506442 30 C 7.544770 8.000480 9.446833 7.705914 6.308196 31 C 8.919257 9.322051 10.745921 9.012104 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737250 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948971 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287602 6.982771 45 H 6.358555 6.879978 8.610881 6.914316 4.862314 46 H 4.565775 5.215195 6.215218 4.616323 3.711691 47 H 8.302438 8.732186 10.430359 8.657473 6.875671 48 H 7.044972 7.512913 8.580076 6.978059 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768873 4.309854 6.818474 4.531541 4.997270 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172500 25 C 4.903515 4.348006 7.244140 5.577248 5.081566 26 C 9.130881 9.162283 2.511288 10.496557 10.527544 27 C 8.118178 7.584781 2.481637 9.420186 8.956438 28 C 10.326413 10.156630 3.780551 11.684693 11.534948 29 C 9.439067 8.753253 3.761651 10.724051 10.114590 30 C 10.470784 9.979485 4.273669 11.794272 11.353721 31 C 11.816165 11.197157 5.702636 13.125252 12.561722 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125304 4.782724 4.170701 5.120301 35 H 4.560350 3.845790 4.092856 5.579795 4.996953 36 H 3.363650 3.002812 5.346057 4.145050 3.845476 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931041 5.081360 4.228721 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698921 4.800972 7.092641 4.389424 5.367630 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899518 7.948314 6.361016 5.539911 45 H 9.254444 9.554132 2.745157 10.622535 10.893524 46 H 7.355403 6.624960 2.668191 8.612485 7.985061 47 H 11.257842 11.186769 4.656491 12.624899 12.563843 48 H 9.778543 8.835364 4.629256 11.008874 10.163575 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805588 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631432 7.930224 0.000000 26 C 8.856907 3.029356 11.108791 1.403345 9.055471 27 C 7.956400 3.776028 9.766139 1.402929 7.724468 28 C 9.889634 4.412638 12.213306 2.425529 9.874087 29 C 9.088992 4.958487 11.000632 2.426025 8.664328 30 C 9.999929 5.220286 12.170214 2.803607 9.700658 31 C 11.223474 6.625639 13.440795 4.232593 10.773603 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824653 6.133011 4.641711 3.870379 34 H 2.648003 4.605609 5.111624 6.043717 4.137127 35 H 6.404071 4.865815 5.735767 4.895353 6.522057 36 H 6.152005 5.780721 4.323226 6.395747 6.579452 37 H 7.008178 4.632919 5.936800 5.357814 7.591616 38 H 3.679109 5.669679 5.131058 5.619074 3.143055 39 H 4.692620 7.283770 3.373841 7.427693 4.288523 40 H 5.042614 8.511470 2.162420 9.983784 6.325013 41 H 5.782199 9.438060 2.144950 9.846248 5.548934 42 H 1.081164 6.942568 5.166385 8.195483 3.149278 43 H 7.612268 1.080614 9.823251 2.949015 8.470719 44 H 3.135245 8.483090 6.222862 8.493039 1.081409 45 H 9.018901 2.733371 11.352803 2.164892 9.444900 46 H 7.344964 4.039226 8.860536 2.146571 7.005509 47 H 10.747001 5.073336 13.203915 3.408825 10.792088 48 H 9.408112 5.900112 11.153536 3.409494 8.755158 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140474 8.076870 7.519649 8.393289 33 H 5.726213 4.945009 6.825813 6.182854 7.027888 34 H 7.074121 6.498752 8.292034 7.805543 8.620815 35 H 6.231086 4.686013 7.171652 5.872436 7.023138 36 H 7.688595 6.364384 8.747750 7.604513 8.716480 37 H 6.514659 5.552941 7.612917 6.804292 7.744581 38 H 6.945540 5.268752 7.798550 6.343935 7.541456 39 H 8.815691 7.029218 9.702190 8.105264 9.391207 40 H 11.151700 10.242954 12.388793 11.574236 12.588352 41 H 11.226540 9.499995 12.161287 10.580463 11.872499 42 H 9.178015 8.508183 10.291323 9.696816 10.532867 43 H 2.922753 4.322021 4.258670 5.322871 5.301756 44 H 9.617052 8.136593 10.323303 8.954000 10.023343 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344769 3.257869 0.000000 34 H 9.981568 2.609182 1.779648 0.000000 35 H 8.265166 3.059497 4.253878 4.743353 0.000000 36 H 9.995844 2.499027 4.713879 4.530877 1.776339 37 H 9.054167 2.476453 4.852336 4.878295 1.774386 38 H 8.708000 4.034412 2.593437 3.459705 3.483186 39 H 10.540160 4.309260 4.529279 4.583337 3.537611 40 H 13.946081 4.494158 6.149471 4.651480 6.451207 41 H 13.017693 5.796713 6.603376 6.120599 5.557135 42 H 11.802722 4.912388 3.586336 2.548796 6.839655 43 H 6.636519 5.146415 4.666352 5.387867 5.922139 44 H 10.998645 6.969316 4.764617 5.189277 7.117449 45 H 4.581839 6.841820 5.922734 7.089300 6.698124 46 H 4.598653 5.572180 4.465094 5.997006 3.825621 47 H 2.674798 8.955081 7.710623 9.129109 8.192145 48 H 2.675887 8.048525 6.678330 8.332602 6.087654 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950460 6.147349 6.059179 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593358 6.664917 8.344932 9.350638 44 H 7.263223 8.337614 3.667692 4.675050 7.143750 45 H 8.000813 6.729436 7.468094 9.319560 11.188593 46 H 5.531529 4.937864 4.364716 6.013002 9.487880 47 H 9.734427 8.528119 8.826512 10.759001 13.290947 48 H 7.849107 7.215609 6.434456 8.081278 11.917092 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818814 4.166165 9.291843 0.000000 45 H 11.664050 9.217102 2.261055 10.089267 0.000000 46 H 8.481978 7.961203 4.792168 7.392814 4.297024 47 H 13.211956 11.101103 4.708319 11.248256 2.453835 48 H 10.525184 10.105630 6.344592 8.925383 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800154698 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1909. Iteration 1 A*A^-1 deviation from orthogonality is 2.37D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1909. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 2405 722. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000464 -0.000002362 -0.000001605 2 9 0.000000335 -0.000001757 -0.000000312 3 9 -0.000000164 0.000001091 0.000000234 4 8 -0.000000196 0.000001096 0.000000468 5 7 0.000000047 -0.000000777 0.000002398 6 7 0.000000008 -0.000000211 -0.000001089 7 7 -0.000000088 0.000000355 0.000002786 8 7 0.000000074 -0.000000903 0.000004152 9 7 -0.000000327 0.000001780 -0.000000460 10 6 0.000000023 0.000000053 0.000000112 11 6 0.000000102 -0.000000305 -0.000001209 12 6 0.000000173 -0.000001071 0.000001049 13 6 -0.000000023 0.000000353 0.000000184 14 6 -0.000000078 0.000000812 -0.000002124 15 6 0.000000250 -0.000000800 -0.000001361 16 6 0.000000065 -0.000000580 -0.000000045 17 6 -0.000000343 0.000001518 0.000000350 18 6 0.000000206 -0.000000891 -0.000001276 19 6 0.000000029 -0.000000355 -0.000000101 20 6 -0.000000345 0.000001782 0.000000468 21 6 0.000000036 -0.000001226 0.000003054 22 6 0.000000431 -0.000002182 -0.000001536 23 6 -0.000000154 0.000000843 0.000000216 24 6 0.000000113 -0.000000364 -0.000001089 25 6 -0.000000253 0.000000292 0.000004083 26 6 0.000000255 -0.000001018 -0.000001322 27 6 -0.000000132 0.000000888 -0.000000762 28 6 0.000000106 -0.000000469 -0.000001194 29 6 -0.000000211 0.000001421 -0.000000522 30 6 -0.000000095 0.000000762 -0.000000787 31 6 -0.000000227 0.000001323 -0.000000605 32 1 0.000000227 -0.000001018 -0.000001519 33 1 0.000000192 -0.000001105 0.000001090 34 1 0.000000297 -0.000001880 0.000000792 35 1 -0.000000218 0.000001553 -0.000001851 36 1 -0.000000153 0.000001185 -0.000002112 37 1 0.000000002 0.000000539 -0.000003086 38 1 -0.000000297 0.000001193 0.000001431 39 1 -0.000000412 0.000002245 0.000000599 40 1 0.000000220 -0.000001085 -0.000000257 41 1 -0.000000510 0.000002712 0.000000670 42 1 0.000000331 -0.000002243 0.000002782 43 1 0.000000599 -0.000002897 -0.000001682 44 1 -0.000000320 0.000000915 0.000004737 45 1 0.000000402 -0.000001968 -0.000001631 46 1 -0.000000238 0.000001373 -0.000000537 47 1 0.000000224 -0.000000989 -0.000001334 48 1 -0.000000430 0.000002372 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004737 RMS 0.000001281 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 0.000000028 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= 4.23D-11 DEPred=-1.51D-11 R=-2.80D+00 Trust test=-2.80D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 154 153 152 151 150 149 148 147 146 145 RFO step: Lambda=-1.26785665D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60904 0.39096 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 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-0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000049 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.902580D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720580 2.572129 2 9 0 -3.568668 -1.110787 1.745518 3 9 0 -7.012476 -1.111386 -1.421983 4 8 0 -0.870878 0.268623 -1.268137 5 7 0 -2.116379 2.042201 0.709450 6 7 0 1.546303 -1.023603 0.239133 7 7 0 -1.807979 2.736011 -0.408254 8 7 0 -3.470228 3.763713 0.716444 9 7 0 8.641676 0.969529 -1.663923 10 6 0 -1.557701 -0.217215 -0.142853 11 6 0 -0.888938 -1.569575 0.262743 12 6 0 -1.426309 0.804081 1.011944 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805618 -2.526566 -0.929579 15 6 0 0.475066 -1.390088 0.874465 16 6 0 -3.968622 -0.892779 0.471571 17 6 0 -3.517896 -0.263998 -1.770260 18 6 0 2.648261 -0.974211 1.063732 19 6 0 -5.305125 -1.117975 0.185332 20 6 0 -4.850770 -0.476842 -2.109092 21 6 0 -3.108924 2.666775 1.363133 22 6 0 2.400801 -1.320532 2.369782 23 6 0 -5.723943 -0.900686 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650078 3.756349 -0.359991 26 6 0 5.123708 -0.597735 1.256077 27 6 0 4.007695 -0.131730 -0.833815 28 6 0 6.332110 -0.203691 0.705796 29 6 0 5.211373 0.264021 -1.395384 30 6 0 6.383513 0.231327 -0.627070 31 6 0 7.628231 0.638173 -1.199048 32 1 0 -1.532964 -2.012614 1.028652 33 1 0 -0.366514 1.026410 1.160732 34 1 0 -1.844484 0.412609 1.939192 35 1 0 -0.148430 -2.116437 -1.697665 36 1 0 -1.795878 -2.689942 -1.362422 37 1 0 -0.407195 -3.492165 -0.607317 38 1 0 -1.058944 1.225542 -1.330613 39 1 0 -2.811905 0.059096 -2.526915 40 1 0 -5.991245 -1.450695 0.954951 41 1 0 -5.211341 -0.319955 -3.119401 42 1 0 -3.524135 2.297215 2.290463 43 1 0 3.083843 -1.358018 3.206307 44 1 0 -2.663331 4.517485 -1.128067 45 1 0 5.106119 -0.939055 2.285856 46 1 0 3.095976 -0.108438 -1.420061 47 1 0 7.239298 -0.232907 1.299851 48 1 0 5.250628 0.599965 -2.426206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082421 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128015 4.799540 7 N 5.939305 4.747275 6.551100 2.775889 1.351201 8 N 7.163233 4.982914 6.394293 4.786526 2.190105 9 N 9.353916 12.846965 15.793708 9.546549 11.068842 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144293 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135700 5.195172 6.600190 25 C 7.080885 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721248 12.438762 6.561805 7.725731 27 C 4.975188 8.063051 11.079252 4.914203 6.679216 28 C 6.080283 9.996462 13.543609 7.483484 8.741912 29 C 6.293189 9.425736 12.301014 6.083584 7.828678 30 C 6.768106 10.318738 13.486560 7.282757 8.792822 31 C 8.193123 11.708966 14.746557 8.507420 10.028513 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283208 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942712 2.528822 5.192427 36 H 4.784362 3.910986 5.450530 3.101230 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606488 6.396415 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871161 3.451583 6.129384 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014986 6.383931 7.119385 4.613603 3.130920 45 H 4.437183 8.693296 12.674309 7.057893 7.971036 46 H 4.904183 7.446011 10.158086 3.987630 6.027330 47 H 6.780323 10.852716 14.535927 8.521799 9.646418 48 H 7.116508 9.905047 12.422597 6.238890 8.135427 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611735 10.672040 12.655900 0.000000 10 C 3.229708 2.975671 4.499326 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574085 2.427959 3.608926 10.418827 1.547212 13 C 4.671928 3.426352 4.411307 11.825718 1.535088 14 C 3.025941 5.382493 7.026887 10.100163 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.314000 4.689486 12.924710 2.578071 17 C 5.500979 3.711999 4.733754 12.222442 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852289 5.237899 5.242119 14.222892 3.868109 20 C 6.836348 4.740660 5.279380 13.577049 3.844191 21 C 6.045941 2.198878 1.323639 12.252359 3.604398 22 C 2.314734 6.472005 7.940532 7.775839 4.816676 23 C 7.397070 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693210 8.587758 5.395767 5.548771 25 C 6.388779 1.323839 1.353296 11.703432 4.126699 26 C 3.743442 7.869697 9.652417 4.833095 6.836886 27 C 2.829329 6.498238 8.573045 4.834835 5.608775 28 C 4.877907 8.726053 10.574793 3.510856 7.935333 29 C 4.214542 7.507094 9.595721 3.512382 6.900781 30 C 5.071859 8.568656 10.553624 2.592162 7.968596 31 C 6.466816 9.698883 11.688195 1.163175 9.285934 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440836 2.159829 34 H 4.055902 3.303034 3.920211 11.101898 2.194045 35 H 2.795996 5.287999 7.172059 9.316130 2.830288 36 H 4.063477 5.509224 6.983895 11.064590 2.767392 37 H 3.259821 6.386861 7.986380 10.144219 3.502097 38 H 3.782866 1.921800 4.055495 9.709720 1.934187 39 H 5.274204 3.558437 4.967590 11.522072 2.707974 40 H 7.583498 6.073430 5.796763 15.061154 4.731064 41 H 7.578959 5.317154 5.866986 13.988826 4.713754 42 H 6.398838 3.228127 2.151990 12.861060 4.013758 43 H 3.358569 7.331851 8.682591 7.747653 5.836286 44 H 7.091820 2.103190 2.149762 11.860789 4.960892 45 H 4.107129 8.280645 9.906200 5.634146 7.129248 46 H 2.447844 5.758769 7.916643 5.654756 4.826987 47 H 5.844700 9.673951 11.445841 3.492344 8.914529 48 H 4.843762 7.645832 9.794839 3.495262 7.227366 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702791 8.342755 6.607146 4.731101 27 C 5.219851 5.814720 7.061220 5.377024 4.120819 28 C 7.362436 7.829585 9.446210 7.682276 5.978374 29 C 6.582192 7.081364 8.330995 6.648950 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919257 9.322054 10.745923 9.012103 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358557 6.879970 8.610878 6.914322 4.862315 46 H 4.565774 5.215209 6.215223 4.616314 3.711691 47 H 8.302439 8.732181 10.430357 8.657477 6.875672 48 H 7.044971 7.512924 8.580080 6.978052 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818475 4.531539 4.997269 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269669 9.172500 25 C 4.903514 4.348006 7.244141 5.577247 5.081565 26 C 9.130880 9.162282 2.511288 10.496556 10.527543 27 C 8.118181 7.584784 2.481637 9.420189 8.956440 28 C 10.326412 10.156629 3.780551 11.684693 11.534947 29 C 9.439069 8.753256 3.761651 10.724053 10.114592 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893080 4.125304 4.782724 4.170701 5.120301 35 H 4.560350 3.845790 4.092856 5.579795 4.996953 36 H 3.363650 3.002812 5.346057 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389423 5.367629 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899518 7.948316 6.361015 5.539910 45 H 9.254442 9.554131 2.745157 10.622533 10.893523 46 H 7.355407 6.624964 2.668191 8.612488 7.985064 47 H 11.257840 11.186768 4.656491 12.624898 12.563843 48 H 9.778547 8.835368 4.629256 11.008877 10.163578 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631431 7.930227 0.000000 26 C 8.856902 3.029356 11.108791 1.403345 9.055466 27 C 7.956411 3.776029 9.766141 1.402929 7.724481 28 C 9.889631 4.412638 12.213305 2.425529 9.874084 29 C 9.089004 4.958488 11.000634 2.426025 8.664342 30 C 9.999934 5.220286 12.170215 2.803607 9.700664 31 C 11.223480 6.625639 13.440796 4.232594 10.773610 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641712 3.870379 34 H 2.648002 4.605608 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735766 4.895352 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579453 37 H 7.008177 4.632919 5.936800 5.357814 7.591617 38 H 3.679108 5.669678 5.131057 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427693 4.288523 40 H 5.042613 8.511470 2.162420 9.983784 6.325012 41 H 5.782198 9.438059 2.144950 9.846249 5.548934 42 H 1.081164 6.942567 5.166384 8.195485 3.149278 43 H 7.612267 1.080614 9.823250 2.949015 8.470719 44 H 3.135245 8.483090 6.222861 8.493042 1.081409 45 H 9.018889 2.733371 11.352802 2.164892 9.444888 46 H 7.344982 4.039226 8.860539 2.146571 7.005531 47 H 10.746994 5.073336 13.203914 3.408825 10.792081 48 H 9.408130 5.900112 11.153539 3.409494 8.755179 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076870 7.519648 8.393289 33 H 5.726209 4.945019 6.825810 6.182863 7.027891 34 H 7.074117 6.498759 8.292031 7.805549 8.620818 35 H 6.231090 4.686008 7.171654 5.872431 7.023137 36 H 7.688598 6.364380 8.747752 7.604509 8.716479 37 H 6.514663 5.552934 7.612920 6.804285 7.744579 38 H 6.945538 5.268760 7.798549 6.343942 7.541460 39 H 8.815690 7.029220 9.702190 8.105267 9.391208 40 H 11.151699 10.242956 12.388793 11.574238 12.588353 41 H 11.226539 9.499997 12.161287 10.580464 11.872500 42 H 9.178010 8.508193 10.291320 9.696827 10.532871 43 H 2.922752 4.322022 4.258670 5.322872 5.301757 44 H 9.617047 8.136607 10.323301 8.954015 10.023350 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344773 3.257870 0.000000 34 H 9.981571 2.609182 1.779648 0.000000 35 H 8.265165 3.059497 4.253878 4.743353 0.000000 36 H 9.995843 2.499027 4.713879 4.530876 1.776339 37 H 9.054165 2.476453 4.852336 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494158 6.149471 4.651480 6.451207 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802727 4.912387 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666352 5.387866 5.922139 44 H 10.998652 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841821 5.922725 7.089291 6.698130 46 H 4.598653 5.572179 4.465110 5.997017 3.825610 47 H 2.674798 8.955082 7.710617 9.129104 8.192149 48 H 2.675887 8.048524 6.678343 8.332611 6.087647 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143749 45 H 8.000819 6.729446 7.468088 9.319558 11.188591 46 H 5.531521 4.937851 4.364730 6.013007 9.487883 47 H 9.734430 8.528124 8.826508 10.759000 13.290946 48 H 7.849101 7.215598 6.434468 8.081282 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818814 4.166165 9.291843 0.000000 45 H 11.664050 9.217090 2.261054 10.089255 0.000000 46 H 8.481981 7.961220 4.792169 7.392838 4.297024 47 H 13.211956 11.101096 4.708318 11.248248 2.453835 48 H 10.525187 10.105646 6.344593 8.925406 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799520044 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 185. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 3565 3043. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000486 -0.000002403 -0.000001637 2 9 0.000000324 -0.000001748 -0.000000339 3 9 -0.000000199 0.000001085 0.000000228 4 8 -0.000000215 0.000001132 0.000000473 5 7 0.000000053 -0.000000738 0.000002340 6 7 0.000000035 -0.000000200 -0.000001120 7 7 -0.000000142 0.000000309 0.000002909 8 7 0.000000015 -0.000000800 0.000004171 9 7 -0.000000285 0.000001795 -0.000000479 10 6 -0.000000015 0.000000055 0.000000147 11 6 0.000000089 -0.000000288 -0.000001211 12 6 0.000000150 -0.000001015 0.000001076 13 6 -0.000000060 0.000000329 0.000000160 14 6 -0.000000076 0.000000819 -0.000002125 15 6 0.000000204 -0.000000795 -0.000001309 16 6 0.000000103 -0.000000577 -0.000000076 17 6 -0.000000295 0.000001513 0.000000417 18 6 0.000000216 -0.000000940 -0.000001262 19 6 0.000000053 -0.000000354 -0.000000071 20 6 -0.000000336 0.000001787 0.000000455 21 6 0.000000137 -0.000001370 0.000003069 22 6 0.000000421 -0.000002132 -0.000001525 23 6 -0.000000154 0.000000845 0.000000213 24 6 0.000000111 -0.000000363 -0.000001103 25 6 -0.000000181 0.000000234 0.000003993 26 6 0.000000280 -0.000001019 -0.000001325 27 6 -0.000000109 0.000000898 -0.000000762 28 6 0.000000131 -0.000000445 -0.000001279 29 6 -0.000000137 0.000001434 -0.000000485 30 6 -0.000000053 0.000000778 -0.000000804 31 6 -0.000000414 0.000001260 -0.000000519 32 1 0.000000237 -0.000001018 -0.000001525 33 1 0.000000168 -0.000001104 0.000001092 34 1 0.000000312 -0.000001870 0.000000778 35 1 -0.000000219 0.000001549 -0.000001855 36 1 -0.000000146 0.000001189 -0.000002109 37 1 0.000000005 0.000000534 -0.000003086 38 1 -0.000000260 0.000001186 0.000001387 39 1 -0.000000423 0.000002238 0.000000606 40 1 0.000000208 -0.000001086 -0.000000257 41 1 -0.000000514 0.000002711 0.000000662 42 1 0.000000316 -0.000002243 0.000002797 43 1 0.000000587 -0.000002891 -0.000001690 44 1 -0.000000329 0.000000943 0.000004720 45 1 0.000000405 -0.000001987 -0.000001636 46 1 -0.000000245 0.000001390 -0.000000534 47 1 0.000000202 -0.000001009 -0.000001346 48 1 -0.000000441 0.000002383 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004720 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000196 RMS 0.000000017 Search for a local minimum. Step number 155 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 155 DE= -1.91D-11 DEPred=-3.90D-12 R= 4.89D+00 Trust test= 4.89D+00 RLast= 2.39D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 ITU= 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 155 154 153 152 151 150 149 148 147 146 RFO step: Lambda=-1.84017237D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25350 -0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 -0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 0.00000 0.00000 0.00000 0.00000 1.09985 D12 -3.12375 0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 D14 -2.07793 -0.00000 0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 0.00000 -0.00000 -0.00000 0.03548 D20 -0.00695 -0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 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1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 -0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16437 -0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 0.00000 0.00000 0.00000 0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 -0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00000 0.00000 1.93530 D64 -1.23683 0.00000 0.00000 0.00000 0.00000 -1.23683 D65 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16755 D66 0.94350 0.00000 0.00000 0.00000 0.00000 0.94350 D67 -0.10284 0.00000 0.00000 0.00000 0.00000 -0.10284 D68 3.00821 0.00000 0.00000 0.00000 0.00000 3.00821 D69 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13892 0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05094 0.00000 0.00000 0.00001 0.00001 -3.05094 D90 0.09125 0.00000 0.00000 0.00001 0.00001 0.09126 D91 0.09490 0.00000 0.00000 0.00001 0.00001 0.09491 D92 -3.04609 0.00000 0.00000 0.00001 0.00001 -3.04608 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13678 0.00000 0.00000 0.00000 0.00000 -3.13678 D102 0.01185 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000039 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-3.020477D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720582 2.572129 2 9 0 -3.568668 -1.110784 1.745520 3 9 0 -7.012477 -1.111386 -1.421981 4 8 0 -0.870878 0.268620 -1.268139 5 7 0 -2.116377 2.042201 0.709447 6 7 0 1.546302 -1.023603 0.239134 7 7 0 -1.807977 2.736010 -0.408258 8 7 0 -3.470224 3.763715 0.716439 9 7 0 8.641673 0.969536 -1.663920 10 6 0 -1.557700 -0.217216 -0.142854 11 6 0 -0.888938 -1.569576 0.262744 12 6 0 -1.426307 0.804081 1.011942 13 6 0 -3.036610 -0.461811 -0.473750 14 6 0 -0.805619 -2.526569 -0.929577 15 6 0 0.475066 -1.390089 0.874465 16 6 0 -3.968622 -0.892778 0.471572 17 6 0 -3.517897 -0.264000 -1.770260 18 6 0 2.648260 -0.974212 1.063732 19 6 0 -5.305125 -1.117974 0.185334 20 6 0 -4.850770 -0.476844 -2.109091 21 6 0 -3.108921 2.666777 1.363130 22 6 0 2.400800 -1.320534 2.369782 23 6 0 -5.723943 -0.900685 -1.119198 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650075 3.756348 -0.359996 26 6 0 5.123709 -0.597744 1.256074 27 6 0 4.007692 -0.131720 -0.833812 28 6 0 6.332111 -0.203699 0.705794 29 6 0 5.211370 0.264033 -1.395380 30 6 0 6.383512 0.231331 -0.627069 31 6 0 7.628229 0.638178 -1.199046 32 1 0 -1.532965 -2.012614 1.028653 33 1 0 -0.366512 1.026409 1.160729 34 1 0 -1.844482 0.412611 1.939191 35 1 0 -0.148431 -2.116440 -1.697663 36 1 0 -1.795879 -2.689944 -1.362420 37 1 0 -0.407197 -3.492167 -0.607314 38 1 0 -1.058944 1.225539 -1.330616 39 1 0 -2.811905 0.059091 -2.526915 40 1 0 -5.991246 -1.450691 0.954954 41 1 0 -5.211341 -0.319959 -3.119400 42 1 0 -3.524131 2.297219 2.290461 43 1 0 3.083843 -1.358020 3.206308 44 1 0 -2.663328 4.517484 -1.128073 45 1 0 5.106121 -0.939073 2.285850 46 1 0 3.095972 -0.108421 -1.420055 47 1 0 7.239300 -0.232922 1.299846 48 1 0 5.250623 0.599986 -2.426199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082424 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799539 7 N 5.939308 4.747275 6.551100 2.775889 1.351201 8 N 7.163235 4.982914 6.394294 4.786526 2.190105 9 N 9.353916 12.846963 15.793707 9.546547 11.068836 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678912 2.965562 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976343 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965240 3.824599 6.104843 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144294 5.871081 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135700 5.195172 6.600188 25 C 7.080887 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721249 12.438762 6.561807 7.725733 27 C 4.975188 8.063049 11.079251 4.914200 6.679206 28 C 6.080283 9.996462 13.543609 7.483485 8.741912 29 C 6.293189 9.425733 12.301013 6.083581 7.828669 30 C 6.768106 10.318737 13.486559 7.282756 8.792817 31 C 8.193123 11.708964 14.746557 8.507418 10.028507 32 H 2.769298 2.339077 6.069832 3.304185 4.108988 33 H 3.283210 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942713 2.528821 5.192426 36 H 4.784361 3.910987 5.450531 3.101229 5.175766 37 H 3.818526 4.604532 7.068347 3.846454 5.940066 38 H 5.212964 4.606489 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871163 3.451584 6.129386 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189220 6.696126 44 H 8.014988 6.383931 7.119385 4.613603 3.130920 45 H 4.437183 8.693297 12.674310 7.057895 7.971043 46 H 4.904183 7.446008 10.158085 3.987623 6.027316 47 H 6.780323 10.852716 14.535928 8.521801 9.646422 48 H 7.116508 9.905043 12.422595 6.238885 8.135413 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611735 10.672034 12.655892 0.000000 10 C 3.229707 2.975671 4.499327 10.380233 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574083 2.427959 3.608926 10.418822 1.547212 13 C 4.671927 3.426352 4.411308 11.825716 1.535088 14 C 3.025942 5.382492 7.026888 10.100165 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313999 4.689487 12.924709 2.578071 17 C 5.500979 3.711999 4.733754 12.222441 2.548138 18 C 1.377212 5.982520 7.746251 6.865802 4.440608 19 C 6.852289 5.237899 5.242119 14.222891 3.868109 20 C 6.836347 4.740660 5.279381 13.577048 3.844191 21 C 6.045939 2.198878 1.323639 12.252352 3.604398 22 C 2.314735 6.472006 7.940532 7.775838 4.816677 23 C 7.397070 5.391269 5.495948 14.497082 4.333354 24 C 2.453501 6.693208 8.587755 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703424 4.126699 26 C 3.743442 7.869700 9.652420 4.833095 6.836887 27 C 2.829330 6.498228 8.573034 4.834835 5.608772 28 C 4.877907 8.726054 10.574793 3.510855 7.935333 29 C 4.214542 7.507084 9.595709 3.512382 6.900778 30 C 5.071859 8.568651 10.553618 2.592162 7.968595 31 C 6.466816 9.698877 11.688187 1.163175 9.285932 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951398 2.731716 4.162122 9.440831 2.159829 34 H 4.055900 3.303034 3.920211 11.101893 2.194045 35 H 2.795996 5.287999 7.172059 9.316132 2.830288 36 H 4.063477 5.509224 6.983896 11.064592 2.767392 37 H 3.259822 6.386861 7.986380 10.144223 3.502097 38 H 3.782865 1.921800 4.055495 9.709717 1.934187 39 H 5.274204 3.558437 4.967591 11.522071 2.707974 40 H 7.583497 6.073430 5.796764 15.061152 4.731064 41 H 7.578959 5.317153 5.866987 13.988825 4.713754 42 H 6.398836 3.228127 2.151990 12.861052 4.013758 43 H 3.358569 7.331852 8.682591 7.747652 5.836286 44 H 7.091818 2.103190 2.149762 11.860781 4.960892 45 H 4.107129 8.280653 9.906208 5.634146 7.129250 46 H 2.447845 5.758753 7.916626 5.654756 4.826981 47 H 5.844699 9.673954 11.445845 3.492344 8.914530 48 H 4.843762 7.645817 9.794822 3.495262 7.227362 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807137 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583064 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564974 7.047592 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171149 6.702792 8.342756 6.607145 4.731101 27 C 5.219852 5.814712 7.061218 5.377028 4.120819 28 C 7.362436 7.829585 9.446210 7.682275 5.978374 29 C 6.582193 7.081357 8.330992 6.648954 5.506442 30 C 7.544770 8.000479 9.446833 7.705914 6.308196 31 C 8.919257 9.322050 10.745921 9.012104 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948971 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358556 6.879975 8.610880 6.914318 4.862314 46 H 4.565775 5.215197 6.215219 4.616321 3.711691 47 H 8.302438 8.732183 10.430358 8.657475 6.875671 48 H 7.044972 7.512914 8.580076 6.978058 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768872 4.309855 6.818473 4.531540 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172500 25 C 4.903514 4.348007 7.244140 5.577247 5.081566 26 C 9.130880 9.162283 2.511288 10.496557 10.527544 27 C 8.118179 7.584782 2.481637 9.420187 8.956439 28 C 10.326413 10.156630 3.780551 11.684693 11.534948 29 C 9.439067 8.753254 3.761651 10.724051 10.114591 30 C 10.470784 9.979485 4.273669 11.794272 11.353721 31 C 11.816165 11.197157 5.702636 13.125251 12.561722 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560351 3.845791 4.092856 5.579795 4.996954 36 H 3.363651 3.002812 5.346058 4.145050 3.845477 37 H 4.539226 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092640 4.389424 5.367630 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790819 4.899518 7.948315 6.361015 5.539910 45 H 9.254443 9.554132 2.745157 10.622534 10.893524 46 H 7.355404 6.624961 2.668191 8.612486 7.985062 47 H 11.257841 11.186769 4.656491 12.624899 12.563843 48 H 9.778543 8.835365 4.629256 11.008875 10.163576 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805587 2.539338 9.806885 0.000000 25 C 2.089705 7.664057 5.631431 7.930224 0.000000 26 C 8.856904 3.029356 11.108791 1.403345 9.055469 27 C 7.956401 3.776028 9.766139 1.402929 7.724470 28 C 9.889631 4.412638 12.213305 2.425529 9.874085 29 C 9.088993 4.958487 11.000633 2.426025 8.664330 30 C 9.999928 5.220286 12.170214 2.803607 9.700658 31 C 11.223473 6.625639 13.440795 4.232593 10.773603 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824653 6.133011 4.641710 3.870379 34 H 2.648003 4.605608 5.111624 6.043716 4.137127 35 H 6.404071 4.865815 5.735767 4.895353 6.522057 36 H 6.152005 5.780721 4.323227 6.395748 6.579452 37 H 7.008177 4.632919 5.936800 5.357815 7.591617 38 H 3.679109 5.669679 5.131057 5.619075 3.143055 39 H 4.692621 7.283770 3.373841 7.427693 4.288524 40 H 5.042613 8.511470 2.162420 9.983784 6.325012 41 H 5.782200 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942567 5.166386 8.195482 3.149278 43 H 7.612267 1.080614 9.823250 2.949015 8.470720 44 H 3.135245 8.483091 6.222861 8.493039 1.081409 45 H 9.018896 2.733371 11.352803 2.164892 9.444897 46 H 7.344967 4.039226 8.860536 2.146571 7.005514 47 H 10.746997 5.073336 13.203915 3.408825 10.792085 48 H 9.408114 5.900112 11.153537 3.409494 8.755162 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140474 8.076870 7.519649 8.393289 33 H 5.726211 4.945010 6.825810 6.182854 7.027887 34 H 7.074118 6.498752 8.292031 7.805542 8.620814 35 H 6.231088 4.686012 7.171653 5.872435 7.023138 36 H 7.688596 6.364384 8.747751 7.604513 8.716480 37 H 6.514661 5.552940 7.612919 6.804291 7.744581 38 H 6.945540 5.268754 7.798550 6.343936 7.541457 39 H 8.815691 7.029219 9.702191 8.105265 9.391207 40 H 11.151699 10.242955 12.388793 11.574236 12.588352 41 H 11.226540 9.499996 12.161288 10.580464 11.872500 42 H 9.178012 8.508183 10.291320 9.696816 10.532865 43 H 2.922752 4.322022 4.258670 5.322871 5.301756 44 H 9.617050 8.136596 10.323302 8.954003 10.023344 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344767 3.257870 0.000000 34 H 9.981566 2.609182 1.779648 0.000000 35 H 8.265166 3.059497 4.253877 4.743353 0.000000 36 H 9.995844 2.499027 4.713879 4.530877 1.776339 37 H 9.054168 2.476453 4.852336 4.878295 1.774386 38 H 8.708000 4.034412 2.593437 3.459705 3.483186 39 H 10.540160 4.309260 4.529279 4.583338 3.537611 40 H 13.946081 4.494158 6.149471 4.651480 6.451208 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802720 4.912388 3.586336 2.548796 6.839655 43 H 6.636519 5.146415 4.666352 5.387866 5.922139 44 H 10.998645 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841820 5.922731 7.089296 6.698126 46 H 4.598652 5.572180 4.465096 5.997007 3.825619 47 H 2.674798 8.955082 7.710619 9.129106 8.192147 48 H 2.675887 8.048525 6.678331 8.332602 6.087653 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778150 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359440 4.681567 43 H 6.816083 5.593357 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143749 45 H 8.000815 6.729440 7.468093 9.319560 11.188592 46 H 5.531528 4.937862 4.364719 6.013004 9.487881 47 H 9.734428 8.528121 8.826511 10.759001 13.290946 48 H 7.849106 7.215607 6.434459 8.081279 11.917092 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664050 9.217097 2.261055 10.089263 0.000000 46 H 8.481980 7.961206 4.792168 7.392820 4.297024 47 H 13.211956 11.101098 4.708319 11.248253 2.453835 48 H 10.525186 10.105632 6.344593 8.925388 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800303778 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1625 721. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.65D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000469 -0.000002366 -0.000001641 2 9 0.000000333 -0.000001749 -0.000000341 3 9 -0.000000194 0.000001084 0.000000228 4 8 -0.000000201 0.000001123 0.000000478 5 7 0.000000069 -0.000000743 0.000002316 6 7 -0.000000007 -0.000000215 -0.000001120 7 7 -0.000000137 0.000000326 0.000002898 8 7 -0.000000001 -0.000000808 0.000004147 9 7 -0.000000272 0.000001798 -0.000000485 10 6 -0.000000002 0.000000059 0.000000133 11 6 0.000000111 -0.000000297 -0.000001198 12 6 0.000000163 -0.000001031 0.000001066 13 6 -0.000000053 0.000000332 0.000000172 14 6 -0.000000081 0.000000811 -0.000002123 15 6 0.000000221 -0.000000800 -0.000001318 16 6 0.000000096 -0.000000578 -0.000000068 17 6 -0.000000312 0.000001517 0.000000397 18 6 0.000000208 -0.000000904 -0.000001266 19 6 0.000000051 -0.000000355 -0.000000080 20 6 -0.000000341 0.000001787 0.000000462 21 6 0.000000115 -0.000001331 0.000003074 22 6 0.000000421 -0.000002172 -0.000001511 23 6 -0.000000152 0.000000845 0.000000209 24 6 0.000000092 -0.000000356 -0.000001110 25 6 -0.000000174 0.000000217 0.000004041 26 6 0.000000333 -0.000001009 -0.000001297 27 6 -0.000000098 0.000000906 -0.000000817 28 6 0.000000139 -0.000000401 -0.000001373 29 6 -0.000000051 0.000001418 -0.000000434 30 6 -0.000000005 0.000000791 -0.000000830 31 6 -0.000000543 0.000001217 -0.000000459 32 1 0.000000238 -0.000001013 -0.000001529 33 1 0.000000164 -0.000001107 0.000001094 34 1 0.000000304 -0.000001870 0.000000781 35 1 -0.000000219 0.000001549 -0.000001856 36 1 -0.000000145 0.000001188 -0.000002110 37 1 0.000000002 0.000000535 -0.000003090 38 1 -0.000000274 0.000001189 0.000001398 39 1 -0.000000423 0.000002240 0.000000612 40 1 0.000000211 -0.000001089 -0.000000253 41 1 -0.000000511 0.000002714 0.000000664 42 1 0.000000316 -0.000002249 0.000002803 43 1 0.000000601 -0.000002898 -0.000001679 44 1 -0.000000326 0.000000941 0.000004722 45 1 0.000000394 -0.000001972 -0.000001619 46 1 -0.000000250 0.000001369 -0.000000537 47 1 0.000000178 -0.000000998 -0.000001331 48 1 -0.000000457 0.000002355 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004722 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000330 RMS 0.000000036 Search for a local minimum. Step number 156 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 156 Trust test= 0.00D+00 RLast= 1.74D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 ITU= 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 156 155 154 153 152 151 150 149 148 147 RFO step: Lambda=-1.89188751D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005724 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D5 -2.79782 0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 -0.00000 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0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000382 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.956523D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720580 2.572119 2 9 0 -3.568668 -1.110803 1.745509 3 9 0 -7.012473 -1.111379 -1.421996 4 8 0 -0.870878 0.268644 -1.268130 5 7 0 -2.116389 2.042197 0.709474 6 7 0 1.546306 -1.023600 0.239126 7 7 0 -1.807991 2.736020 -0.408222 8 7 0 -3.470248 3.763701 0.716484 9 7 0 8.641688 0.969491 -1.663933 10 6 0 -1.557701 -0.217208 -0.142852 11 6 0 -0.888935 -1.569570 0.262732 12 6 0 -1.426313 0.804077 1.011956 13 6 0 -3.036610 -0.461803 -0.473753 14 6 0 -0.805613 -2.526550 -0.929600 15 6 0 0.475068 -1.390086 0.874455 16 6 0 -3.968622 -0.892784 0.471563 17 6 0 -3.517895 -0.263979 -1.770261 18 6 0 2.648263 -0.974208 1.063727 19 6 0 -5.305124 -1.117980 0.185321 20 6 0 -4.850768 -0.476823 -2.109096 21 6 0 -3.108938 2.666759 1.363163 22 6 0 2.400799 -1.320531 2.369776 23 6 0 -5.723941 -0.900678 -1.119209 24 6 0 3.942814 -0.566295 0.498530 25 6 0 -2.650097 3.756352 -0.359950 26 6 0 5.123695 -0.597646 1.256103 27 6 0 4.007718 -0.131826 -0.833850 28 6 0 6.332100 -0.203612 0.705820 29 6 0 5.211399 0.263915 -1.395420 30 6 0 6.383522 0.231308 -0.627077 31 6 0 7.628241 0.638143 -1.199057 32 1 0 -1.532961 -2.012617 1.028636 33 1 0 -0.366519 1.026408 1.160746 34 1 0 -1.844487 0.412594 1.939200 35 1 0 -0.148426 -2.116412 -1.697682 36 1 0 -1.795873 -2.689923 -1.362445 37 1 0 -0.407189 -3.492151 -0.607347 38 1 0 -1.058950 1.225562 -1.330599 39 1 0 -2.811904 0.059123 -2.526912 40 1 0 -5.991244 -1.450709 0.954936 41 1 0 -5.211339 -0.319927 -3.119403 42 1 0 -3.524147 2.297188 2.290489 43 1 0 3.083841 -1.358027 3.206302 44 1 0 -2.663354 4.517496 -1.128018 45 1 0 5.106092 -0.938882 2.285909 46 1 0 3.096012 -0.108600 -1.420118 47 1 0 7.239274 -0.232758 1.299899 48 1 0 5.250668 0.599784 -2.426266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617824 4.273519 6.296612 0.000000 5 N 5.082411 3.622692 6.201601 2.933889 0.000000 6 N 2.562503 5.332894 8.718930 3.128018 4.799549 7 N 5.939297 4.747272 6.551095 2.775891 1.351201 8 N 7.163222 4.982908 6.394283 4.786527 2.190105 9 N 9.353917 12.846973 15.793711 9.546558 11.068874 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678900 2.965561 6.387353 2.407070 1.449359 13 C 5.018247 2.372638 4.138672 2.419707 2.918364 14 C 3.914637 4.098172 6.385160 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303886 16 C 5.228882 1.352935 3.591432 3.737842 3.478718 17 C 6.258849 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976344 4.400749 5.650318 19 C 6.534258 2.334420 2.344899 4.868036 4.519899 20 C 7.402937 4.111410 2.355364 4.135513 4.665472 21 C 5.965226 3.824593 6.104836 4.205184 1.342587 22 C 1.712817 6.005684 10.150417 5.144289 5.871076 23 C 7.495344 3.591094 1.340295 4.994167 5.001902 24 C 3.980068 7.633729 11.135702 5.195175 6.600202 25 C 7.080875 5.382001 6.622165 4.019269 2.089699 26 C 4.705557 8.721240 12.438758 6.561792 7.725696 27 C 4.975190 8.063071 11.079262 4.914232 6.679289 28 C 6.080284 9.996457 13.543606 7.483475 8.741889 29 C 6.293191 9.425755 12.301024 6.083611 7.828751 30 C 6.768108 10.318746 13.486563 7.282765 8.792847 31 C 8.193124 11.708974 14.746561 8.507428 10.028543 32 H 2.769297 2.339077 6.069834 3.304185 4.108987 33 H 3.283198 3.894018 7.443748 2.593843 2.073045 34 H 3.416199 2.308908 6.350450 3.354937 2.059554 35 H 4.380743 4.956296 6.942711 2.528823 5.192428 36 H 4.784365 3.910984 5.450529 3.101230 5.175765 37 H 3.818536 4.604530 7.068346 3.846455 5.940066 38 H 5.212957 4.606488 6.396412 0.977224 2.438641 39 H 6.468245 4.493885 4.498411 2.322932 3.858824 40 H 6.935516 2.570878 2.609188 5.840919 5.222561 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871149 3.451578 6.129379 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189217 6.696122 44 H 8.014977 6.383926 7.119375 4.613605 3.130920 45 H 4.437185 8.693277 12.674302 7.057867 7.970960 46 H 4.904185 7.446043 10.158102 3.987685 6.027454 47 H 6.780323 10.852702 14.535921 8.521781 9.646370 48 H 7.116510 9.905074 12.422611 6.238931 8.135536 6 7 8 9 10 6 N 0.000000 7 N 5.079874 0.000000 8 N 6.950679 2.254814 0.000000 9 N 7.611733 10.672078 12.655947 0.000000 10 C 3.229712 2.975672 4.499325 10.380245 0.000000 11 C 2.495805 4.453420 5.942461 10.049460 1.562252 12 C 3.574093 2.427960 3.608926 10.418848 1.547212 13 C 4.671930 3.426350 4.411303 11.825725 1.535088 14 C 3.025939 5.382494 7.026886 10.100151 2.552973 15 C 1.298270 4.886959 6.492456 8.871567 2.557872 16 C 5.521374 4.313996 4.689479 12.924718 2.578070 17 C 5.500982 3.711997 4.733749 12.222448 2.548138 18 C 1.377212 5.982527 7.746259 6.865803 4.440609 19 C 6.852291 5.237895 5.242109 14.222898 3.868109 20 C 6.836349 4.740656 5.279373 13.577053 3.844191 21 C 6.045950 2.198878 1.323639 12.252398 3.604397 22 C 2.314734 6.472001 7.940528 7.775841 4.816674 23 C 7.397072 5.391265 5.495937 14.497088 4.333354 24 C 2.453501 6.693224 8.587774 5.395767 5.548775 25 C 6.388790 1.323839 1.353296 11.703478 4.126698 26 C 3.743446 7.869662 9.652377 4.833094 6.836875 27 C 2.829326 6.498321 8.573134 4.834834 5.608801 28 C 4.877909 8.726031 10.574767 3.510855 7.935325 29 C 4.214539 7.507177 9.595813 3.512381 6.900806 30 C 5.071859 8.568685 10.553660 2.592161 7.968605 31 C 6.466815 9.698917 11.688236 1.163175 9.285943 32 H 3.329169 4.968879 6.100522 10.939213 2.143943 33 H 2.951410 2.731716 4.162123 9.440861 2.159829 34 H 4.055907 3.303033 3.920210 11.101917 2.194046 35 H 2.795994 5.288002 7.172059 9.316117 2.830288 36 H 4.063475 5.509224 6.983891 11.064578 2.767391 37 H 3.259816 6.386862 7.986378 10.144200 3.502097 38 H 3.782873 1.921803 4.055497 9.709741 1.934187 39 H 5.274207 3.558436 4.967588 11.522078 2.707975 40 H 7.583500 6.073426 5.796753 15.061160 4.731064 41 H 7.578961 5.317150 5.866979 13.988829 4.713754 42 H 6.398845 3.228127 2.151989 12.861096 4.013757 43 H 3.358569 7.331850 8.682590 7.747657 5.836284 44 H 7.091832 2.103190 2.149761 11.860841 4.960891 45 H 4.107137 8.280568 9.906109 5.634144 7.129224 46 H 2.447836 5.758910 7.916789 5.654755 4.827033 47 H 5.844703 9.673900 11.445782 3.492344 8.914513 48 H 4.843757 7.645958 9.794979 3.495262 7.227402 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825842 4.489544 17 C 3.570583 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446026 5.911360 4.279296 2.220710 19 C 4.439893 4.407130 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907733 2.534592 3.628690 6.126379 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530078 24 C 4.940442 5.564985 7.047596 5.331953 3.584022 25 C 5.644012 3.477888 4.237355 6.572783 6.146238 26 C 6.171154 6.702764 8.342747 6.607168 4.731104 27 C 5.219847 5.814775 7.061240 5.376990 4.120817 28 C 7.362439 7.829568 9.446204 7.682290 5.978376 29 C 6.582189 7.081416 8.331013 6.648918 5.506440 30 C 7.544770 8.000501 9.446840 7.705904 6.308196 31 C 8.919255 9.322074 10.745929 9.012091 7.718876 32 H 1.094381 2.818762 2.631190 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145583 2.574816 34 H 2.766333 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183825 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221859 2.408354 2.737248 3.781974 3.749278 39 H 3.759331 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091748 3.427674 5.621358 6.467097 41 H 5.628821 5.714711 3.427687 5.392109 7.030744 42 H 5.099800 2.874880 3.935830 6.405298 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035951 7.287603 6.982773 45 H 6.358566 6.879912 8.610862 6.914366 4.862322 46 H 4.565766 5.215303 6.215256 4.616250 3.711686 47 H 8.302443 8.732144 10.430345 8.657503 6.875674 48 H 7.044965 7.513001 8.580107 6.978002 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783488 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768866 4.309851 6.818479 4.531533 4.997265 22 C 6.660008 7.299805 1.373660 8.012123 8.564892 23 C 2.368916 2.386606 8.652422 1.387237 1.386348 24 C 7.918216 7.803909 1.470274 9.269672 9.172503 25 C 4.903508 4.348001 7.244147 5.577239 5.081558 26 C 9.130872 9.162276 2.511289 10.496551 10.527539 27 C 8.118199 7.584799 2.481637 9.420203 8.956453 28 C 10.326408 10.156625 3.780552 11.684689 11.534944 29 C 9.439086 8.753271 3.761651 10.724067 10.114605 30 C 10.470791 9.979491 4.273669 11.794278 11.353726 31 C 11.816173 11.197163 5.702636 13.125258 12.561727 32 H 2.738029 3.851172 4.308382 3.967464 4.817871 33 H 4.139253 4.493002 3.619501 5.471715 5.749787 34 H 2.893081 4.125306 4.782726 4.170702 5.120302 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363648 3.002812 5.346058 4.145048 3.845476 37 H 4.539224 4.631410 4.297477 5.500434 5.576096 38 H 4.025092 2.908341 4.931045 5.081358 4.228718 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698914 4.800969 7.092645 4.389417 5.367626 43 H 7.578421 8.339427 2.219836 8.919567 9.591037 44 H 5.790813 4.899513 7.948323 6.361006 5.539902 45 H 9.254426 9.554118 2.745160 10.622521 10.893514 46 H 7.355436 6.624991 2.668191 8.612512 7.985085 47 H 11.257828 11.186758 4.656491 12.624889 12.563834 48 H 9.778572 8.835391 4.629256 11.008898 10.163596 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072180 8.852157 0.000000 24 C 7.805603 2.539339 9.806887 0.000000 25 C 2.089705 7.664053 5.631422 7.930243 0.000000 26 C 8.856864 3.029355 11.108786 1.403346 9.055428 27 C 7.956490 3.776032 9.766153 1.402929 7.724572 28 C 9.889607 4.412638 12.213302 2.425529 9.874059 29 C 9.089084 4.958491 11.000646 2.426026 8.664435 30 C 9.999964 5.220288 12.170219 2.803607 9.700699 31 C 11.223514 6.625641 13.440800 4.232593 10.773652 32 H 4.948957 4.213325 4.838797 5.688319 6.037978 33 H 3.201966 3.824648 6.133010 4.641723 3.870380 34 H 2.648002 4.605602 5.111625 6.043725 4.137126 35 H 6.404071 4.865818 5.735765 4.895350 6.522059 36 H 6.152001 5.780723 4.323225 6.395745 6.579450 37 H 7.008175 4.632924 5.936799 5.357809 7.591616 38 H 3.679110 5.669676 5.131055 5.619085 3.143057 39 H 4.692619 7.283768 3.373841 7.427696 4.288520 40 H 5.042606 8.511469 2.162420 9.983787 6.325004 41 H 5.782195 9.438058 2.144950 9.846251 5.548927 42 H 1.081164 6.942562 5.166379 8.195497 3.149278 43 H 7.612265 1.080614 9.823249 2.949017 8.470718 44 H 3.135245 8.483088 6.222851 8.493059 1.081409 45 H 9.018804 2.733368 11.352793 2.164893 9.444801 46 H 7.345112 4.039231 8.860558 2.146571 7.005682 47 H 10.746939 5.073335 13.203906 3.408825 10.792023 48 H 9.408250 5.900116 11.153556 3.409494 8.755323 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426883 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718566 3.719465 2.452976 2.453514 1.428986 32 H 6.809181 6.140468 8.076873 7.519643 8.393288 33 H 5.726176 4.945085 6.825790 6.182924 7.027912 34 H 7.074091 6.498807 8.292014 7.805595 8.620833 35 H 6.231112 4.685970 7.171669 5.872396 7.023128 36 H 7.688617 6.364349 8.747766 7.604479 8.716471 37 H 6.514697 5.552881 7.612943 6.804235 7.744565 38 H 6.945517 5.268812 7.798536 6.343992 7.541477 39 H 8.815684 7.029236 9.702185 8.105282 9.391213 40 H 11.151694 10.242970 12.388789 11.574252 12.588358 41 H 11.226536 9.500007 12.161284 10.580475 11.872503 42 H 9.177973 8.508266 10.291296 9.696901 10.532899 43 H 2.922749 4.322029 4.258670 5.322879 5.301761 44 H 9.617008 8.136703 10.323276 8.954116 10.023389 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409355 2.158913 48 H 3.874248 2.148480 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344796 3.257870 0.000000 34 H 9.981588 2.609181 1.779648 0.000000 35 H 8.265153 3.059497 4.253880 4.743354 0.000000 36 H 9.995832 2.499027 4.713880 4.530876 1.776339 37 H 9.054147 2.476453 4.852337 4.878294 1.774386 38 H 8.708023 4.034413 2.593438 3.459707 3.483188 39 H 10.540166 4.309261 4.529279 4.583339 3.537611 40 H 13.946088 4.494158 6.149471 4.651480 6.451206 41 H 13.017697 5.796715 6.603375 6.120600 5.557134 42 H 11.802759 4.912384 3.586337 2.548795 6.839654 43 H 6.636524 5.146413 4.666349 5.387862 5.922141 44 H 10.998698 6.969314 4.764618 5.189277 7.117452 45 H 4.581837 6.841832 5.922654 7.089234 6.698174 46 H 4.598652 5.572169 4.465223 5.997098 3.825536 47 H 2.674798 8.955087 7.710574 9.129069 8.192176 48 H 2.675887 8.048515 6.678432 8.332680 6.087591 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817126 0.000000 39 H 3.153658 4.698823 2.421692 0.000000 40 H 4.950458 6.147347 6.059176 4.950865 0.000000 41 H 4.513224 6.281186 4.778147 2.500402 4.299670 42 H 6.418889 7.185354 4.509751 5.359438 4.681559 43 H 6.816084 5.593361 6.664917 8.344930 9.350636 44 H 7.263221 8.337615 3.667694 4.675046 7.143740 45 H 8.000860 6.729515 7.468045 9.319546 11.188580 46 H 5.531464 4.937755 4.364826 6.013035 9.487905 47 H 9.734455 8.528166 8.826479 10.758990 13.290937 48 H 7.849053 7.215520 6.434544 8.081306 11.917114 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818805 4.166165 9.291843 0.000000 45 H 11.664043 9.217006 2.261041 10.089166 0.000000 46 H 8.481999 7.961339 4.792178 7.392996 4.297025 47 H 13.211949 11.101042 4.708315 11.248189 2.453832 48 H 10.525202 10.105757 6.344602 8.925562 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740330 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796362592 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3069. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2435 766. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 3069. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3397 453. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000546 -0.000002338 -0.000001612 2 9 0.000000314 -0.000001738 -0.000000387 3 9 -0.000000241 0.000001088 0.000000227 4 8 -0.000000322 0.000001186 0.000000518 5 7 0.000000139 -0.000000738 0.000002301 6 7 0.000000238 -0.000000069 -0.000001138 7 7 -0.000000349 0.000000231 0.000003041 8 7 0.000000047 -0.000000636 0.000004036 9 7 -0.000000246 0.000001797 -0.000000500 10 6 -0.000000031 0.000000111 0.000000122 11 6 0.000000085 -0.000000258 -0.000001265 12 6 0.000000106 -0.000000864 0.000001058 13 6 -0.000000092 0.000000313 0.000000224 14 6 -0.000000080 0.000000836 -0.000002080 15 6 0.000000082 -0.000000948 -0.000001279 16 6 0.000000179 -0.000000584 -0.000000139 17 6 -0.000000245 0.000001514 0.000000483 18 6 0.000000307 -0.000000982 -0.000001197 19 6 0.000000059 -0.000000342 -0.000000063 20 6 -0.000000321 0.000001786 0.000000430 21 6 0.000000253 -0.000001635 0.000003127 22 6 0.000000463 -0.000002094 -0.000001657 23 6 -0.000000165 0.000000816 0.000000231 24 6 0.000000037 -0.000000382 -0.000001150 25 6 -0.000000109 0.000000340 0.000003885 26 6 0.000000046 -0.000001069 -0.000001365 27 6 -0.000000221 0.000000812 -0.000000444 28 6 0.000000174 -0.000000555 -0.000000976 29 6 -0.000000495 0.000001468 -0.000000703 30 6 -0.000000161 0.000000697 -0.000000681 31 6 0.000000079 0.000001456 -0.000000731 32 1 0.000000197 -0.000001034 -0.000001540 33 1 0.000000148 -0.000001097 0.000001105 34 1 0.000000343 -0.000001901 0.000000753 35 1 -0.000000214 0.000001556 -0.000001856 36 1 -0.000000160 0.000001183 -0.000002121 37 1 0.000000023 0.000000515 -0.000003078 38 1 -0.000000205 0.000001095 0.000001447 39 1 -0.000000441 0.000002225 0.000000606 40 1 0.000000194 -0.000001082 -0.000000273 41 1 -0.000000512 0.000002709 0.000000668 42 1 0.000000273 -0.000002297 0.000002858 43 1 0.000000528 -0.000002890 -0.000001735 44 1 -0.000000326 0.000000952 0.000004703 45 1 0.000000417 -0.000001983 -0.000001686 46 1 -0.000000222 0.000001410 -0.000000534 47 1 0.000000263 -0.000001001 -0.000001375 48 1 -0.000000383 0.000002417 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004703 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000418 RMS 0.000000060 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= -5.55D-11 DEPred=-1.96D-11 R= 2.84D+00 Trust test= 2.84D+00 RLast= 1.86D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 ITU= -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 157 156 155 154 153 152 151 150 149 148 RFO step: Lambda=-3.94137561D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43875 0.56125 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003196 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000213 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.213488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720580 2.572125 2 9 0 -3.568668 -1.110795 1.745515 3 9 0 -7.012475 -1.111384 -1.421988 4 8 0 -0.870878 0.268631 -1.268134 5 7 0 -2.116382 2.042199 0.709459 6 7 0 1.546304 -1.023602 0.239130 7 7 0 -1.807982 2.736014 -0.408242 8 7 0 -3.470233 3.763710 0.716458 9 7 0 8.641679 0.969516 -1.663927 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262739 12 6 0 -1.426311 0.804079 1.011948 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526560 -0.929587 15 6 0 0.475067 -1.390088 0.874461 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517896 -0.263991 -1.770260 18 6 0 2.648261 -0.974210 1.063730 19 6 0 -5.305125 -1.117978 0.185328 20 6 0 -4.850769 -0.476834 -2.109093 21 6 0 -3.108928 2.666770 1.363144 22 6 0 2.400800 -1.320532 2.369779 23 6 0 -5.723942 -0.900683 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756351 -0.359976 26 6 0 5.123702 -0.597701 1.256086 27 6 0 4.007703 -0.131767 -0.833828 28 6 0 6.332106 -0.203660 0.705805 29 6 0 5.211382 0.263981 -1.395398 30 6 0 6.383516 0.231321 -0.627073 31 6 0 7.628234 0.638163 -1.199051 32 1 0 -1.532963 -2.012615 1.028646 33 1 0 -0.366516 1.026408 1.160738 34 1 0 -1.844486 0.412603 1.939195 35 1 0 -0.148429 -2.116428 -1.697671 36 1 0 -1.795877 -2.689936 -1.362430 37 1 0 -0.407193 -3.492160 -0.607328 38 1 0 -1.058946 1.225550 -1.330607 39 1 0 -2.811905 0.059107 -2.526913 40 1 0 -5.991245 -1.450701 0.954945 41 1 0 -5.211340 -0.319943 -3.119401 42 1 0 -3.524139 2.297206 2.290472 43 1 0 3.083842 -1.358022 3.206305 44 1 0 -2.663336 4.517490 -1.128049 45 1 0 5.106109 -0.938988 2.285876 46 1 0 3.095989 -0.108500 -1.420083 47 1 0 7.239289 -0.232849 1.299869 48 1 0 5.250642 0.599897 -2.426229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082418 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799543 7 N 5.939302 4.747275 6.551099 2.775889 1.351201 8 N 7.163229 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793708 9.546551 11.068852 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965234 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144291 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195173 6.600194 25 C 7.080881 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721245 12.438760 6.561800 7.725717 27 C 4.975189 8.063058 11.079256 4.914214 6.679243 28 C 6.080284 9.996460 13.543608 7.483480 8.741902 29 C 6.293189 9.425743 12.301017 6.083594 7.828704 30 C 6.768107 10.318741 13.486561 7.282759 8.792830 31 C 8.193123 11.708968 14.746558 8.507422 10.028523 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894019 7.443749 2.593844 2.073045 34 H 3.416207 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942712 2.528822 5.192427 36 H 4.784363 3.910984 5.450530 3.101230 5.175766 37 H 3.818531 4.604530 7.068347 3.846455 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871158 3.451584 6.129383 4.880429 2.132232 43 H 2.447697 6.815492 11.109345 6.189218 6.696124 44 H 8.014982 6.383932 7.119384 4.613603 3.130920 45 H 4.437184 8.693289 12.674307 7.057883 7.971006 46 H 4.904183 7.446023 10.158092 3.987650 6.027376 47 H 6.780323 10.852710 14.535924 8.521791 9.646398 48 H 7.116509 9.905057 12.422601 6.238905 8.135467 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672051 12.655914 0.000000 10 C 3.229709 2.975671 4.499326 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418834 1.547212 13 C 4.671929 3.426352 4.411307 11.825720 1.535088 14 C 3.025940 5.382493 7.026887 10.100159 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689486 12.924712 2.578071 17 C 5.500980 3.711998 4.733752 12.222443 2.548138 18 C 1.377212 5.982522 7.746254 6.865802 4.440609 19 C 6.852290 5.237899 5.242118 14.222894 3.868109 20 C 6.836348 4.740659 5.279378 13.577049 3.844191 21 C 6.045944 2.198878 1.323639 12.252371 3.604398 22 C 2.314734 6.472002 7.940530 7.775839 4.816675 23 C 7.397071 5.391268 5.495945 14.497084 4.333354 24 C 2.453501 6.693214 8.587762 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703445 4.126699 26 C 3.743444 7.869682 9.652400 4.833095 6.836882 27 C 2.829328 6.498268 8.573077 4.834834 5.608785 28 C 4.877908 8.726042 10.574781 3.510855 7.935329 29 C 4.214540 7.507123 9.595753 3.512382 6.900790 30 C 5.071859 8.568664 10.553635 2.592161 7.968599 31 C 6.466815 9.698893 11.688207 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951403 2.731716 4.162122 9.440845 2.159829 34 H 4.055904 3.303034 3.920211 11.101905 2.194045 35 H 2.795995 5.288000 7.172058 9.316125 2.830288 36 H 4.063476 5.509225 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144212 3.502097 38 H 3.782867 1.921801 4.055495 9.709726 1.934187 39 H 5.274205 3.558436 4.967589 11.522074 2.707974 40 H 7.583498 6.073430 5.796763 15.061156 4.731064 41 H 7.578959 5.317152 5.866984 13.988826 4.713754 42 H 6.398841 3.228127 2.151990 12.861072 4.013758 43 H 3.358569 7.331850 8.682590 7.747654 5.836285 44 H 7.091823 2.103190 2.149761 11.860804 4.960892 45 H 4.107132 8.280614 9.906164 5.634145 7.129238 46 H 2.447841 5.758821 7.916697 5.654755 4.827004 47 H 5.844701 9.673929 11.445816 3.492344 8.914523 48 H 4.843760 7.645878 9.794890 3.495262 7.227379 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702780 8.342752 6.607155 4.731102 27 C 5.219850 5.814740 7.061227 5.377011 4.120818 28 C 7.362437 7.829578 9.446207 7.682282 5.978375 29 C 6.582191 7.081383 8.331001 6.648938 5.506441 30 C 7.544770 8.000489 9.446836 7.705910 6.308196 31 C 8.919256 9.322061 10.745925 9.012098 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358561 6.879947 8.610872 6.914339 4.862318 46 H 4.565771 5.215244 6.215235 4.616290 3.711689 47 H 8.302441 8.732166 10.430352 8.657487 6.875672 48 H 7.044969 7.512952 8.580090 6.978033 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818476 4.531539 4.997268 22 C 6.660009 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803907 1.470274 9.269670 9.172501 25 C 4.903514 4.348005 7.244142 5.577247 5.081564 26 C 9.130877 9.162279 2.511288 10.496554 10.527542 27 C 8.118187 7.584789 2.481637 9.420194 8.956445 28 C 10.326410 10.156627 3.780551 11.684691 11.534946 29 C 9.439075 8.753261 3.761651 10.724058 10.114596 30 C 10.470787 9.979487 4.273669 11.794275 11.353723 31 C 11.816168 11.197159 5.702636 13.125254 12.561724 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125304 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145048 3.845477 37 H 4.539225 4.631410 4.297476 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092643 4.389422 5.367628 43 H 7.578422 8.339427 2.219835 8.919568 9.591038 44 H 5.790819 4.899517 7.948317 6.361014 5.539909 45 H 9.254436 9.554126 2.745158 10.622529 10.893519 46 H 7.355418 6.624974 2.668190 8.612497 7.985072 47 H 11.257835 11.186764 4.656491 12.624894 12.563839 48 H 9.778556 8.835376 4.629256 11.008884 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805594 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631430 7.930231 0.000000 26 C 8.856887 3.029356 11.108789 1.403345 9.055449 27 C 7.956440 3.776030 9.766145 1.402929 7.724513 28 C 9.889620 4.412638 12.213304 2.425529 9.874072 29 C 9.089033 4.958489 11.000638 2.426025 8.664374 30 C 9.999944 5.220287 12.170216 2.803607 9.700674 31 C 11.223491 6.625640 13.440797 4.232593 10.773622 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641716 3.870379 34 H 2.648002 4.605606 5.111624 6.043721 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692619 7.283769 3.373841 7.427694 4.288522 40 H 5.042612 8.511470 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846249 5.548932 42 H 1.081164 6.942566 5.166383 8.195489 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222860 8.493046 1.081409 45 H 9.018856 2.733370 11.352798 2.164892 9.444853 46 H 7.345031 4.039228 8.860546 2.146571 7.005587 47 H 10.746971 5.073336 13.203911 3.408825 10.792056 48 H 9.408174 5.900114 11.153545 3.409494 8.755231 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726196 4.945044 6.825802 6.182886 7.027899 34 H 7.074107 6.498777 8.292025 7.805566 8.620824 35 H 6.231099 4.685994 7.171660 5.872418 7.023134 36 H 7.688606 6.364368 8.747758 7.604498 8.716476 37 H 6.514676 5.552913 7.612929 6.804266 7.744573 38 H 6.945528 5.268778 7.798542 6.343960 7.541464 39 H 8.815688 7.029226 9.702188 8.105272 9.391209 40 H 11.151697 10.242961 12.388791 11.574243 12.588355 41 H 11.226538 9.500001 12.161286 10.580468 11.872501 42 H 9.177995 8.508220 10.291310 9.696854 10.532881 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617029 8.136641 10.323287 8.954050 10.023361 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257869 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253879 4.743353 0.000000 36 H 9.995839 2.499026 4.713880 4.530876 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708009 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309261 4.529279 4.583337 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451206 41 H 13.017694 5.796714 6.603376 6.120599 5.557134 42 H 11.802738 4.912387 3.586337 2.548796 6.839654 43 H 6.636522 5.146414 4.666350 5.387865 5.922140 44 H 10.998665 6.969315 4.764617 5.189277 7.117450 45 H 4.581838 6.841826 5.922697 7.089270 6.698148 46 H 4.598652 5.572175 4.465153 5.997048 3.825582 47 H 2.674798 8.955084 7.710600 9.129091 8.192160 48 H 2.675887 8.048521 6.678376 8.332637 6.087626 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593359 6.664916 8.344931 9.350637 44 H 7.263223 8.337615 3.667693 4.675048 7.143749 45 H 8.000835 6.729473 7.468070 9.319553 11.188587 46 H 5.531500 4.937814 4.364765 6.013017 9.487891 47 H 9.734440 8.528141 8.826495 10.758996 13.290942 48 H 7.849082 7.215568 6.434495 8.081290 11.917102 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664047 9.217058 2.261049 10.089218 0.000000 46 H 8.481988 7.961265 4.792172 7.392895 4.297025 47 H 13.211953 11.101074 4.708317 11.248222 2.453834 48 H 10.525192 10.105687 6.344597 8.925462 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798336555 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 640. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 2273 2113. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 640. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000445 -0.000002397 -0.000001650 2 9 0.000000336 -0.000001751 -0.000000325 3 9 -0.000000168 0.000001089 0.000000240 4 8 -0.000000206 0.000001073 0.000000472 5 7 -0.000000060 -0.000000837 0.000002572 6 7 -0.000000050 -0.000000230 -0.000001098 7 7 0.000000032 0.000000403 0.000002612 8 7 0.000000183 -0.000001040 0.000004174 9 7 -0.000000439 0.000001740 -0.000000409 10 6 0.000000031 0.000000022 0.000000108 11 6 0.000000131 -0.000000304 -0.000001182 12 6 0.000000213 -0.000001129 0.000001045 13 6 -0.000000027 0.000000365 0.000000178 14 6 -0.000000068 0.000000830 -0.000002120 15 6 0.000000291 -0.000000764 -0.000001334 16 6 0.000000038 -0.000000592 -0.000000044 17 6 -0.000000332 0.000001516 0.000000365 18 6 0.000000123 -0.000000916 -0.000001392 19 6 0.000000066 -0.000000349 -0.000000081 20 6 -0.000000353 0.000001779 0.000000477 21 6 -0.000000062 -0.000001085 0.000003055 22 6 0.000000433 -0.000002156 -0.000001434 23 6 -0.000000167 0.000000844 0.000000194 24 6 0.000000131 -0.000000355 -0.000001087 25 6 -0.000000373 0.000000341 0.000004149 26 6 0.000000270 -0.000001017 -0.000001287 27 6 -0.000000161 0.000000874 -0.000000768 28 6 0.000000104 -0.000000495 -0.000001074 29 6 -0.000000303 0.000001418 -0.000000598 30 6 -0.000000255 0.000000711 -0.000000720 31 6 0.000000155 0.000001451 -0.000000776 32 1 0.000000229 -0.000001016 -0.000001529 33 1 0.000000193 -0.000001081 0.000001095 34 1 0.000000295 -0.000001867 0.000000782 35 1 -0.000000226 0.000001544 -0.000001848 36 1 -0.000000151 0.000001187 -0.000002113 37 1 -0.000000001 0.000000542 -0.000003087 38 1 -0.000000283 0.000001230 0.000001409 39 1 -0.000000409 0.000002244 0.000000607 40 1 0.000000210 -0.000001087 -0.000000263 41 1 -0.000000507 0.000002714 0.000000664 42 1 0.000000365 -0.000002255 0.000002736 43 1 0.000000616 -0.000002898 -0.000001652 44 1 -0.000000295 0.000000904 0.000004715 45 1 0.000000402 -0.000001956 -0.000001630 46 1 -0.000000240 0.000001363 -0.000000541 47 1 0.000000251 -0.000000972 -0.000001335 48 1 -0.000000407 0.000002369 -0.000000270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004715 RMS 0.000001283 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 0.000000053 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= 4.32D-11 DEPred=-2.21D-11 R=-1.95D+00 Trust test=-1.95D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 ITU= -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 158 157 156 155 154 153 152 151 150 149 RFO step: Lambda=-4.25574711D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45592 0.54408 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 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3.14088 0.00000 0.00000 -0.00000 -0.00000 3.14088 D98 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D101 -3.13679 0.00000 -0.00000 0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 -0.00000 0.00000 -0.00000 0.01184 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13035 D105 3.13762 0.00000 0.00000 -0.00000 0.00000 3.13763 D106 -0.00198 -0.00000 0.00000 -0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000017 0.000004 NO Predicted change in Energy=-1.579894D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572121 2 9 0 -3.568668 -1.110800 1.745512 3 9 0 -7.012476 -1.111379 -1.421990 4 8 0 -0.870879 0.268635 -1.268133 5 7 0 -2.116383 2.042198 0.709466 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807984 2.736016 -0.408233 8 7 0 -3.470235 3.763707 0.716471 9 7 0 8.641682 0.969510 -1.663928 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888937 -1.569574 0.262735 12 6 0 -1.426311 0.804077 1.011951 13 6 0 -3.036610 -0.461806 -0.473752 14 6 0 -0.805616 -2.526557 -0.929594 15 6 0 0.475067 -1.390089 0.874457 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517897 -0.263985 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305125 -1.117978 0.185326 20 6 0 -4.850770 -0.476828 -2.109094 21 6 0 -3.108929 2.666765 1.363153 22 6 0 2.400799 -1.320535 2.369777 23 6 0 -5.723943 -0.900679 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650085 3.756352 -0.359964 26 6 0 5.123697 -0.597670 1.256096 27 6 0 4.007710 -0.131798 -0.833839 28 6 0 6.332101 -0.203632 0.705814 29 6 0 5.211389 0.263948 -1.395409 30 6 0 6.383517 0.231317 -0.627074 31 6 0 7.628236 0.638158 -1.199053 32 1 0 -1.532963 -2.012618 1.028640 33 1 0 -0.366516 1.026406 1.160740 34 1 0 -1.844485 0.412598 1.939196 35 1 0 -0.148428 -2.116422 -1.697678 36 1 0 -1.795876 -2.689931 -1.362438 37 1 0 -0.407192 -3.492157 -0.607338 38 1 0 -1.058947 1.225554 -1.330604 39 1 0 -2.811906 0.059115 -2.526913 40 1 0 -5.991245 -1.450704 0.954942 41 1 0 -5.211341 -0.319934 -3.119401 42 1 0 -3.524139 2.297199 2.290481 43 1 0 3.083841 -1.358028 3.206303 44 1 0 -2.663340 4.517494 -1.128035 45 1 0 5.106099 -0.938931 2.285894 46 1 0 3.096000 -0.108554 -1.420101 47 1 0 7.239279 -0.232796 1.299886 48 1 0 5.250654 0.599839 -2.426248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082415 3.622694 6.201602 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799544 7 N 5.939300 4.747275 6.551098 2.775889 1.351201 8 N 7.163226 4.982914 6.394290 4.786526 2.190105 9 N 9.353918 12.846969 15.793710 9.546554 11.068858 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600195 25 C 7.080879 5.382006 6.622171 4.019268 2.089699 26 C 4.705557 8.721241 12.438759 6.561796 7.725702 27 C 4.975189 8.063063 11.079259 4.914223 6.679263 28 C 6.080284 9.996457 13.543607 7.483477 8.741890 29 C 6.293190 9.425748 12.301021 6.083602 7.828724 30 C 6.768108 10.318742 13.486562 7.282762 8.792834 31 C 8.193124 11.708970 14.746560 8.507425 10.028528 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450530 3.101230 5.175766 37 H 3.818532 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451583 6.129382 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696122 44 H 8.014980 6.383931 7.119382 4.613604 3.130920 45 H 4.437184 8.693281 12.674304 7.057874 7.970978 46 H 4.904184 7.446033 10.158097 3.987668 6.027414 47 H 6.780323 10.852705 14.535922 8.521785 9.646378 48 H 7.116509 9.905065 12.422606 6.238918 8.135498 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672059 12.655922 0.000000 10 C 3.229710 2.975672 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427960 3.608926 10.418838 1.547212 13 C 4.671929 3.426351 4.411306 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689485 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222446 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237898 5.242117 14.222896 3.868109 20 C 6.836349 4.740658 5.279378 13.577051 3.844191 21 C 6.045945 2.198878 1.323639 12.252378 3.604398 22 C 2.314734 6.472001 7.940527 7.775841 4.816675 23 C 7.397072 5.391267 5.495944 14.497086 4.333354 24 C 2.453501 6.693216 8.587764 5.395767 5.548773 25 C 6.388784 1.323839 1.353296 11.703454 4.126699 26 C 3.743445 7.869667 9.652382 4.833095 6.836877 27 C 2.829326 6.498291 8.573102 4.834835 5.608792 28 C 4.877909 8.726031 10.574766 3.510855 7.935326 29 C 4.214539 7.507146 9.595778 3.512382 6.900797 30 C 5.071859 8.568670 10.553640 2.592162 7.968601 31 C 6.466815 9.698900 11.688214 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440849 2.159829 34 H 4.055904 3.303034 3.920211 11.101908 2.194045 35 H 2.795995 5.288000 7.172059 9.316123 2.830288 36 H 4.063476 5.509224 6.983895 11.064584 2.767392 37 H 3.259818 6.386861 7.986380 10.144209 3.502097 38 H 3.782869 1.921801 4.055496 9.709730 1.934187 39 H 5.274206 3.558435 4.967589 11.522076 2.707974 40 H 7.583499 6.073429 5.796761 15.061157 4.731064 41 H 7.578960 5.317152 5.866983 13.988828 4.713754 42 H 6.398841 3.228127 2.151990 12.861078 4.013758 43 H 3.358569 7.331849 8.682588 7.747657 5.836284 44 H 7.091825 2.103190 2.149761 11.860813 4.960892 45 H 4.107135 8.280585 9.906129 5.634145 7.129230 46 H 2.447838 5.758864 7.916741 5.654756 4.827018 47 H 5.844702 9.673908 11.445790 3.492344 8.914516 48 H 4.843758 7.645914 9.794930 3.495262 7.227390 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702769 8.342749 6.607163 4.731103 27 C 5.219848 5.814755 7.061233 5.377001 4.120817 28 C 7.362439 7.829569 9.446205 7.682288 5.978375 29 C 6.582189 7.081397 8.331007 6.648929 5.506440 30 C 7.544770 8.000492 9.446837 7.705908 6.308196 31 C 8.919256 9.322065 10.745927 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358564 6.879926 8.610866 6.914354 4.862320 46 H 4.565768 5.215272 6.215245 4.616269 3.711687 47 H 8.302443 8.732151 10.430348 8.657497 6.875674 48 H 7.044966 7.512974 8.580098 6.978017 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309852 6.818475 4.531538 4.997267 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348004 7.244142 5.577246 5.081563 26 C 9.130873 9.162277 2.511289 10.496552 10.527540 27 C 8.118192 7.584795 2.481637 9.420198 8.956449 28 C 10.326408 10.156626 3.780552 11.684689 11.534945 29 C 9.439080 8.753266 3.761651 10.724062 10.114601 30 C 10.470788 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197161 5.702636 13.125256 12.561726 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389421 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790818 4.899516 7.948317 6.361013 5.539907 45 H 9.254430 9.554122 2.745159 10.622524 10.893516 46 H 7.355427 6.624983 2.668190 8.612504 7.985079 47 H 11.257831 11.186760 4.656492 12.624891 12.563836 48 H 9.778563 8.835383 4.629256 11.008891 10.163590 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805595 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631428 7.930233 0.000000 26 C 8.856870 3.029355 11.108787 1.403345 9.055432 27 C 7.956462 3.776031 9.766149 1.402929 7.724539 28 C 9.889607 4.412638 12.213302 2.425529 9.874058 29 C 9.089054 4.958490 11.000642 2.426026 8.664400 30 C 9.999948 5.220288 12.170217 2.803608 9.700680 31 C 11.223496 6.625641 13.440799 4.232594 10.773630 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641716 3.870379 34 H 2.648002 4.605604 5.111624 6.043720 4.137127 35 H 6.404071 4.865818 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632923 5.936800 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042611 8.511469 2.162420 9.983785 6.325010 41 H 5.782197 9.438059 2.144950 9.846250 5.548931 42 H 1.081164 6.942563 5.166383 8.195489 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483087 6.222858 8.493048 1.081409 45 H 9.018824 2.733369 11.352795 2.164893 9.444820 46 H 7.345070 4.039229 8.860552 2.146571 7.005633 47 H 10.746948 5.073335 13.203908 3.408825 10.792031 48 H 9.408208 5.900115 11.153550 3.409494 8.755272 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393289 33 H 5.726182 4.945062 6.825791 6.182902 7.027902 34 H 7.074096 6.498790 8.292016 7.805578 8.620826 35 H 6.231107 4.685982 7.171667 5.872408 7.023132 36 H 7.688613 6.364359 8.747763 7.604489 8.716475 37 H 6.514689 5.552897 7.612939 6.804251 7.744571 38 H 6.945520 5.268794 7.798536 6.343974 7.541468 39 H 8.815686 7.029232 9.702186 8.105277 9.391211 40 H 11.151695 10.242965 12.388789 11.574247 12.588356 41 H 11.226537 9.500005 12.161285 10.580472 11.872503 42 H 9.177979 8.508240 10.291297 9.696873 10.532884 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617012 8.136668 10.323274 8.954077 10.023367 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344784 3.257870 0.000000 34 H 9.981580 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995837 2.499026 4.713879 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708013 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309261 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802743 4.912387 3.586336 2.548796 6.839654 43 H 6.636524 5.146414 4.666349 5.387863 5.922140 44 H 10.998674 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841830 5.922671 7.089248 6.698163 46 H 4.598653 5.572171 4.465187 5.997072 3.825558 47 H 2.674798 8.955086 7.710582 9.129076 8.192171 48 H 2.675887 8.048518 6.678401 8.332656 6.087608 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681564 43 H 6.816084 5.593360 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143747 45 H 8.000849 6.729497 7.468055 9.319549 11.188582 46 H 5.531481 4.937783 4.364795 6.013027 9.487898 47 H 9.734450 8.528157 8.826484 10.758993 13.290939 48 H 7.849068 7.215544 6.434518 8.081299 11.917108 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818810 4.166165 9.291841 0.000000 45 H 11.664045 9.217026 2.261044 10.089185 0.000000 46 H 8.481994 7.961301 4.792175 7.392944 4.297025 47 H 13.211951 11.101051 4.708316 11.248196 2.453833 48 H 10.525198 10.105719 6.344600 8.925507 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797365013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1913. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 2532 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1913. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000503 -0.000002368 -0.000001628 2 9 0.000000324 -0.000001746 -0.000000357 3 9 -0.000000212 0.000001082 0.000000227 4 8 -0.000000231 0.000001146 0.000000477 5 7 0.000000081 -0.000000715 0.000002243 6 7 0.000000173 -0.000000159 -0.000001150 7 7 -0.000000205 0.000000268 0.000003021 8 7 -0.000000054 -0.000000702 0.000004134 9 7 -0.000000294 0.000001788 -0.000000474 10 6 -0.000000034 0.000000094 0.000000155 11 6 0.000000085 -0.000000293 -0.000001260 12 6 0.000000118 -0.000000944 0.000001068 13 6 -0.000000070 0.000000312 0.000000159 14 6 -0.000000081 0.000000819 -0.000002131 15 6 0.000000111 -0.000000850 -0.000001224 16 6 0.000000117 -0.000000568 -0.000000084 17 6 -0.000000270 0.000001512 0.000000447 18 6 0.000000252 -0.000000938 -0.000001214 19 6 0.000000072 -0.000000355 -0.000000058 20 6 -0.000000339 0.000001788 0.000000448 21 6 0.000000226 -0.000001478 0.000003089 22 6 0.000000446 -0.000002120 -0.000001605 23 6 -0.000000158 0.000000842 0.000000210 24 6 0.000000106 -0.000000356 -0.000001102 25 6 -0.000000112 0.000000191 0.000003972 26 6 0.000000139 -0.000001028 -0.000001376 27 6 -0.000000132 0.000000847 -0.000000618 28 6 0.000000115 -0.000000507 -0.000001092 29 6 -0.000000315 0.000001437 -0.000000589 30 6 -0.000000147 0.000000748 -0.000000758 31 6 -0.000000161 0.000001348 -0.000000633 32 1 0.000000238 -0.000001026 -0.000001514 33 1 0.000000162 -0.000001117 0.000001097 34 1 0.000000321 -0.000001878 0.000000770 35 1 -0.000000218 0.000001549 -0.000001854 36 1 -0.000000143 0.000001190 -0.000002107 37 1 0.000000009 0.000000526 -0.000003081 38 1 -0.000000247 0.000001169 0.000001391 39 1 -0.000000430 0.000002234 0.000000608 40 1 0.000000201 -0.000001087 -0.000000258 41 1 -0.000000512 0.000002711 0.000000657 42 1 0.000000296 -0.000002250 0.000002825 43 1 0.000000551 -0.000002898 -0.000001720 44 1 -0.000000334 0.000000964 0.000004705 45 1 0.000000430 -0.000001987 -0.000001662 46 1 -0.000000221 0.000001408 -0.000000546 47 1 0.000000251 -0.000001009 -0.000001356 48 1 -0.000000406 0.000002408 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004705 RMS 0.000001282 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 0.000000021 Search for a local minimum. Step number 159 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 159 DE= -3.32D-11 DEPred=-1.58D-11 R= 2.10D+00 Trust test= 2.10D+00 RLast= 5.70D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 ITU= 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 159 158 157 156 155 154 153 152 151 150 RFO step: Lambda=-5.98173129D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73357 0.26643 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000427 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 -0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 -0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 -0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 0.00000 2.07635 A47 2.20689 0.00000 -0.00000 0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 A49 2.11082 0.00000 -0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 -0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 -0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 -0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 -0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 -0.00000 -0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 -0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 0.00000 2.09123 A82 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09704 0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 0.00000 -0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 -0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.539357D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572122 2 9 0 -3.568668 -1.110799 1.745513 3 9 0 -7.012475 -1.111381 -1.421989 4 8 0 -0.870879 0.268635 -1.268134 5 7 0 -2.116383 2.042198 0.709464 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807984 2.736016 -0.408235 8 7 0 -3.470235 3.763707 0.716468 9 7 0 8.641682 0.969509 -1.663928 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888936 -1.569573 0.262736 12 6 0 -1.426311 0.804078 1.011951 13 6 0 -3.036610 -0.461806 -0.473752 14 6 0 -0.805616 -2.526557 -0.929593 15 6 0 0.475067 -1.390088 0.874458 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517897 -0.263986 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117979 0.185326 20 6 0 -4.850770 -0.476830 -2.109094 21 6 0 -3.108930 2.666766 1.363151 22 6 0 2.400799 -1.320533 2.369778 23 6 0 -5.723942 -0.900681 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650086 3.756352 -0.359966 26 6 0 5.123699 -0.597678 1.256093 27 6 0 4.007708 -0.131790 -0.833836 28 6 0 6.332103 -0.203640 0.705812 29 6 0 5.211388 0.263956 -1.395406 30 6 0 6.383517 0.231317 -0.627074 31 6 0 7.628236 0.638158 -1.199053 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366517 1.026407 1.160740 34 1 0 -1.844486 0.412599 1.939196 35 1 0 -0.148428 -2.116422 -1.697676 36 1 0 -1.795876 -2.689932 -1.362437 37 1 0 -0.407191 -3.492157 -0.607336 38 1 0 -1.058947 1.225554 -1.330604 39 1 0 -2.811906 0.059113 -2.526913 40 1 0 -5.991244 -1.450704 0.954943 41 1 0 -5.211341 -0.319936 -3.119401 42 1 0 -3.524140 2.297200 2.290479 43 1 0 3.083841 -1.358025 3.206304 44 1 0 -2.663340 4.517493 -1.128038 45 1 0 5.106101 -0.938945 2.285890 46 1 0 3.095998 -0.108540 -1.420096 47 1 0 7.239282 -0.232811 1.299882 48 1 0 5.250652 0.599853 -2.426243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082415 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128017 4.799545 7 N 5.939300 4.747275 6.551099 2.775889 1.351201 8 N 7.163226 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846969 15.793710 9.546554 11.068859 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135701 5.195174 6.600195 25 C 7.080879 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561797 7.725706 27 C 4.975189 8.063062 11.079258 4.914221 6.679259 28 C 6.080284 9.996458 13.543607 7.483478 8.741894 29 C 6.293190 9.425747 12.301020 6.083600 7.828720 30 C 6.768107 10.318742 13.486562 7.282762 8.792834 31 C 8.193124 11.708970 14.746560 8.507425 10.028528 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942712 2.528822 5.192427 36 H 4.784364 3.910985 5.450530 3.101230 5.175766 37 H 3.818533 4.604530 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451583 6.129382 4.880429 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696122 44 H 8.014980 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693283 12.674305 7.057877 7.970986 46 H 4.904184 7.446031 10.158096 3.987664 6.027406 47 H 6.780323 10.852706 14.535923 8.521787 9.646385 48 H 7.116509 9.905063 12.422606 6.238915 8.135492 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672059 12.655923 0.000000 10 C 3.229710 2.975672 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427960 3.608926 10.418838 1.547212 13 C 4.671929 3.426351 4.411306 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689485 12.924715 2.578071 17 C 5.500981 3.711998 4.733752 12.222446 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237899 5.242117 14.222896 3.868109 20 C 6.836349 4.740658 5.279378 13.577052 3.844191 21 C 6.045945 2.198878 1.323639 12.252379 3.604398 22 C 2.314734 6.472001 7.940528 7.775841 4.816675 23 C 7.397072 5.391268 5.495944 14.497086 4.333354 24 C 2.453501 6.693216 8.587764 5.395768 5.548773 25 C 6.388784 1.323839 1.353296 11.703454 4.126699 26 C 3.743444 7.869672 9.652388 4.833095 6.836879 27 C 2.829326 6.498286 8.573097 4.834835 5.608791 28 C 4.877909 8.726035 10.574771 3.510856 7.935327 29 C 4.214539 7.507141 9.595773 3.512382 6.900795 30 C 5.071859 8.568670 10.553641 2.592162 7.968601 31 C 6.466815 9.698900 11.688214 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440849 2.159829 34 H 4.055905 3.303034 3.920211 11.101908 2.194045 35 H 2.795995 5.288000 7.172059 9.316123 2.830288 36 H 4.063476 5.509224 6.983895 11.064584 2.767392 37 H 3.259818 6.386861 7.986380 10.144209 3.502097 38 H 3.782869 1.921801 4.055495 9.709731 1.934187 39 H 5.274206 3.558436 4.967589 11.522076 2.707974 40 H 7.583499 6.073430 5.796762 15.061157 4.731064 41 H 7.578960 5.317152 5.866983 13.988828 4.713754 42 H 6.398842 3.228127 2.151990 12.861078 4.013757 43 H 3.358569 7.331849 8.682588 7.747656 5.836284 44 H 7.091825 2.103190 2.149761 11.860813 4.960892 45 H 4.107134 8.280593 9.906139 5.634145 7.129232 46 H 2.447838 5.758854 7.916731 5.654756 4.827015 47 H 5.844702 9.673914 11.445798 3.492344 8.914518 48 H 4.843758 7.645907 9.794921 3.495262 7.227388 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940441 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702772 8.342750 6.607160 4.731103 27 C 5.219849 5.814752 7.061232 5.377003 4.120818 28 C 7.362438 7.829572 9.446206 7.682286 5.978375 29 C 6.582190 7.081395 8.331006 6.648930 5.506440 30 C 7.544770 8.000492 9.446837 7.705908 6.308196 31 C 8.919256 9.322065 10.745927 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358563 6.879932 8.610867 6.914350 4.862319 46 H 4.565768 5.215266 6.215243 4.616274 3.711687 47 H 8.302442 8.732156 10.430349 8.657494 6.875673 48 H 7.044967 7.512970 8.580096 6.978021 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309852 6.818476 4.531538 4.997267 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081563 26 C 9.130874 9.162278 2.511289 10.496552 10.527541 27 C 8.118191 7.584794 2.481637 9.420197 8.956448 28 C 10.326409 10.156626 3.780551 11.684690 11.534945 29 C 9.439079 8.753265 3.761651 10.724061 10.114600 30 C 10.470788 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197161 5.702636 13.125256 12.561726 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749788 34 H 2.893081 4.125304 4.782725 4.170702 5.120301 35 H 4.560349 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698918 4.800970 7.092642 4.389421 5.367627 43 H 7.578421 8.339427 2.219836 8.919567 9.591037 44 H 5.790819 4.899516 7.948317 6.361013 5.539908 45 H 9.254432 9.554123 2.745159 10.622525 10.893517 46 H 7.355425 6.624981 2.668190 8.612503 7.985078 47 H 11.257832 11.186762 4.656491 12.624892 12.563837 48 H 9.778562 8.835382 4.629256 11.008890 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631429 7.930233 0.000000 26 C 8.856875 3.029355 11.108788 1.403345 9.055438 27 C 7.956457 3.776031 9.766148 1.402929 7.724534 28 C 9.889612 4.412638 12.213303 2.425529 9.874063 29 C 9.089050 4.958490 11.000642 2.426026 8.664395 30 C 9.999948 5.220287 12.170217 2.803608 9.700680 31 C 11.223497 6.625641 13.440799 4.232594 10.773630 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641717 3.870379 34 H 2.648002 4.605604 5.111624 6.043721 4.137127 35 H 6.404071 4.865818 5.735766 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395746 6.579452 37 H 7.008177 4.632922 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782196 9.438059 2.144950 9.846250 5.548931 42 H 1.081164 6.942563 5.166382 8.195490 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483087 6.222859 8.493048 1.081409 45 H 9.018833 2.733369 11.352796 2.164893 9.444830 46 H 7.345061 4.039229 8.860551 2.146571 7.005622 47 H 10.746955 5.073335 13.203909 3.408825 10.792039 48 H 9.408201 5.900115 11.153549 3.409494 8.755263 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726186 4.945058 6.825795 6.182899 7.027902 34 H 7.074099 6.498788 8.292019 7.805576 8.620826 35 H 6.231104 4.685985 7.171665 5.872410 7.023132 36 H 7.688611 6.364361 8.747762 7.604491 8.716474 37 H 6.514685 5.552901 7.612936 6.804254 7.744571 38 H 6.945523 5.268791 7.798538 6.343971 7.541468 39 H 8.815686 7.029231 9.702187 8.105276 9.391211 40 H 11.151695 10.242964 12.388790 11.574246 12.588356 41 H 11.226537 9.500004 12.161286 10.580471 11.872502 42 H 9.177984 8.508236 10.291302 9.696870 10.532885 43 H 2.922750 4.322027 4.258670 5.322876 5.301760 44 H 9.617017 8.136662 10.323279 8.954072 10.023367 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344785 3.257870 0.000000 34 H 9.981580 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253879 4.743353 0.000000 36 H 9.995837 2.499026 4.713880 4.530876 1.776339 37 H 9.054155 2.476453 4.852336 4.878295 1.774386 38 H 8.708013 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309261 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802743 4.912387 3.586337 2.548796 6.839654 43 H 6.636523 5.146414 4.666349 5.387863 5.922140 44 H 10.998674 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841828 5.922679 7.089254 6.698159 46 H 4.598653 5.572172 4.465179 5.997067 3.825564 47 H 2.674798 8.955086 7.710588 9.129081 8.192168 48 H 2.675887 8.048519 6.678396 8.332652 6.087612 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185357 4.509750 5.359438 4.681564 43 H 6.816084 5.593360 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143748 45 H 8.000845 6.729490 7.468059 9.319550 11.188584 46 H 5.531486 4.937791 4.364788 6.013025 9.487897 47 H 9.734447 8.528152 8.826488 10.758994 13.290940 48 H 7.849071 7.215549 6.434513 8.081297 11.917107 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606893 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664045 9.217035 2.261046 10.089194 0.000000 46 H 8.481993 7.961292 4.792174 7.392932 4.297025 47 H 13.211952 11.101058 4.708317 11.248204 2.453833 48 H 10.525197 10.105712 6.344599 8.925497 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797392756 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 3585 3030. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3514 3277. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000542 -0.000002375 -0.000001618 2 9 0.000000326 -0.000001744 -0.000000357 3 9 -0.000000205 0.000001085 0.000000229 4 8 -0.000000233 0.000001153 0.000000469 5 7 0.000000153 -0.000000704 0.000002152 6 7 0.000000321 -0.000000131 -0.000001172 7 7 -0.000000256 0.000000232 0.000003119 8 7 -0.000000087 -0.000000615 0.000004108 9 7 -0.000000288 0.000001794 -0.000000477 10 6 -0.000000039 0.000000109 0.000000166 11 6 0.000000046 -0.000000279 -0.000001296 12 6 0.000000082 -0.000000891 0.000001075 13 6 -0.000000064 0.000000304 0.000000157 14 6 -0.000000083 0.000000801 -0.000002130 15 6 0.000000027 -0.000000881 -0.000001169 16 6 0.000000111 -0.000000584 -0.000000082 17 6 -0.000000272 0.000001516 0.000000445 18 6 0.000000315 -0.000000925 -0.000001125 19 6 0.000000078 -0.000000352 -0.000000060 20 6 -0.000000347 0.000001785 0.000000452 21 6 0.000000272 -0.000001552 0.000003092 22 6 0.000000459 -0.000002099 -0.000001716 23 6 -0.000000162 0.000000842 0.000000205 24 6 0.000000086 -0.000000368 -0.000001098 25 6 -0.000000085 0.000000167 0.000003952 26 6 -0.000000029 -0.000001030 -0.000001408 27 6 -0.000000187 0.000000777 -0.000000489 28 6 0.000000083 -0.000000583 -0.000000805 29 6 -0.000000571 0.000001413 -0.000000738 30 6 -0.000000206 0.000000725 -0.000000726 31 6 0.000000170 0.000001452 -0.000000783 32 1 0.000000233 -0.000001028 -0.000001510 33 1 0.000000158 -0.000001125 0.000001095 34 1 0.000000324 -0.000001886 0.000000774 35 1 -0.000000208 0.000001560 -0.000001860 36 1 -0.000000147 0.000001192 -0.000002106 37 1 0.000000011 0.000000523 -0.000003076 38 1 -0.000000245 0.000001161 0.000001392 39 1 -0.000000426 0.000002235 0.000000607 40 1 0.000000202 -0.000001087 -0.000000259 41 1 -0.000000512 0.000002713 0.000000658 42 1 0.000000277 -0.000002252 0.000002853 43 1 0.000000518 -0.000002897 -0.000001754 44 1 -0.000000342 0.000000967 0.000004710 45 1 0.000000449 -0.000001946 -0.000001680 46 1 -0.000000183 0.000001392 -0.000000559 47 1 0.000000303 -0.000000970 -0.000001350 48 1 -0.000000367 0.000002405 -0.000000304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000470 RMS 0.000000057 Search for a local minimum. Step number 160 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 160 DE= 1.05D-11 DEPred=-1.54D-12 R=-6.79D+00 Trust test=-6.79D+00 RLast= 1.53D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 ITU= -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 160 159 158 157 156 155 154 153 152 151 RFO step: Lambda=-2.91060292D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70040 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 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0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13585 -0.00000 0.00000 -0.00001 -0.00001 -3.13586 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00001 -0.00001 0.00165 D89 -3.05099 -0.00000 0.00000 -0.00009 -0.00009 -3.05109 D90 0.09120 -0.00000 0.00000 -0.00009 -0.00009 0.09111 D91 0.09485 -0.00000 0.00000 -0.00010 -0.00010 0.09475 D92 -3.04614 -0.00000 0.00000 -0.00010 -0.00010 -3.04624 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01184 -0.00000 0.00000 -0.00001 -0.00001 0.01183 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00420 D104 -3.13035 -0.00000 0.00000 -0.00001 -0.00001 -3.13036 D105 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00198 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00216 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 0.00001 0.00001 3.13251 D112 -0.00575 0.00000 0.00000 0.00001 0.00001 -0.00574 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13751 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000360 0.000006 NO RMS Displacement 0.000055 0.000004 NO Predicted change in Energy=-1.979098D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747691 -1.720596 2.572106 2 9 0 -3.568663 -1.110814 1.745505 3 9 0 -7.012478 -1.111369 -1.421988 4 8 0 -0.870882 0.268651 -1.268133 5 7 0 -2.116386 2.042193 0.709485 6 7 0 1.546307 -1.023601 0.239119 7 7 0 -1.807992 2.736022 -0.408209 8 7 0 -3.470242 3.763700 0.716509 9 7 0 8.641694 0.969486 -1.663929 10 6 0 -1.557702 -0.217207 -0.142856 11 6 0 -0.888935 -1.569572 0.262718 12 6 0 -1.426311 0.804071 1.011957 13 6 0 -3.036612 -0.461800 -0.473755 14 6 0 -0.805613 -2.526543 -0.929620 15 6 0 0.475068 -1.390092 0.874444 16 6 0 -3.968621 -0.892787 0.471562 17 6 0 -3.517901 -0.263968 -1.770260 18 6 0 2.648261 -0.974211 1.063722 19 6 0 -5.305124 -1.117981 0.185323 20 6 0 -4.850775 -0.476809 -2.109092 21 6 0 -3.108932 2.666753 1.363181 22 6 0 2.400796 -1.320543 2.369768 23 6 0 -5.723945 -0.900670 -1.119204 24 6 0 3.942814 -0.566296 0.498529 25 6 0 -2.650096 3.756355 -0.359928 26 6 0 5.123681 -0.597578 1.256125 27 6 0 4.007732 -0.131893 -0.833871 28 6 0 6.332087 -0.203547 0.705844 29 6 0 5.211413 0.263846 -1.395441 30 6 0 6.383524 0.231305 -0.627076 31 6 0 7.628246 0.638139 -1.199054 32 1 0 -1.532961 -2.012625 1.028619 33 1 0 -0.366517 1.026401 1.160746 34 1 0 -1.844483 0.412583 1.939200 35 1 0 -0.148424 -2.116400 -1.697699 36 1 0 -1.795872 -2.689913 -1.362467 37 1 0 -0.407189 -3.492146 -0.607373 38 1 0 -1.058953 1.225570 -1.330596 39 1 0 -2.811912 0.059139 -2.526911 40 1 0 -5.991241 -1.450714 0.954938 41 1 0 -5.211349 -0.319907 -3.119397 42 1 0 -3.524137 2.297178 2.290507 43 1 0 3.083836 -1.358049 3.206294 44 1 0 -2.663355 4.517503 -1.127993 45 1 0 5.106068 -0.938755 2.285951 46 1 0 3.096036 -0.108717 -1.420157 47 1 0 7.239252 -0.232639 1.299941 48 1 0 5.250693 0.599662 -2.426304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436892 0.000000 3 F 8.748952 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082408 3.622693 6.201601 2.933889 0.000000 6 N 2.562503 5.332891 8.718933 3.128023 4.799548 7 N 5.939296 4.747272 6.551095 2.775890 1.351201 8 N 7.163218 4.982911 6.394287 4.786527 2.190105 9 N 9.353920 12.846972 15.793720 9.546566 11.068879 10 C 3.866010 2.899725 5.673649 1.405001 2.478609 11 C 2.834541 3.096782 6.367571 2.392257 3.840714 12 C 3.678898 2.965561 6.387352 2.407071 1.449358 13 C 5.018244 2.372638 4.138672 2.419707 2.918365 14 C 3.914638 4.098174 6.385164 2.816374 5.027737 15 C 1.750889 4.145902 7.836749 3.025499 4.303885 16 C 5.228876 1.352935 3.591432 3.737842 3.478719 17 C 6.258848 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255689 9.976345 4.400753 5.650314 19 C 6.534251 2.334420 2.344899 4.868036 4.519900 20 C 7.402934 4.111410 2.355364 4.135513 4.665472 21 C 5.965222 3.824597 6.104838 4.205184 1.342587 22 C 1.712817 6.005675 10.150414 5.144292 5.871071 23 C 7.495339 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633724 11.135705 5.195181 6.600199 25 C 7.080874 5.382003 6.622166 4.019269 2.089699 26 C 4.705557 8.721224 12.438756 6.561785 7.725658 27 C 4.975191 8.063078 11.079272 4.914254 6.679327 28 C 6.080284 9.996444 13.543605 7.483470 8.741857 29 C 6.293192 9.425762 12.301035 6.083630 7.828785 30 C 6.768109 10.318743 13.486569 7.282772 8.792848 31 C 8.193126 11.708973 14.746568 8.507436 10.028546 32 H 2.769296 2.339075 6.069831 3.304185 4.108988 33 H 3.283197 3.894018 7.443748 2.593844 2.073045 34 H 3.416194 2.308908 6.350449 3.354937 2.059554 35 H 4.380744 4.956298 6.942718 2.528822 5.192428 36 H 4.784365 3.910988 5.450534 3.101226 5.175765 37 H 3.818537 4.604530 7.068348 3.846454 5.940066 38 H 5.212959 4.606488 6.396413 0.977224 2.438641 39 H 6.468246 4.493885 4.498411 2.322932 3.858823 40 H 6.935508 2.570878 2.609187 5.840919 5.222562 41 H 8.358546 5.195308 2.598399 4.755337 5.460645 42 H 5.871143 3.451583 6.129383 4.880431 2.132232 43 H 2.447695 6.815481 11.109339 6.189221 6.696120 44 H 8.014976 6.383927 7.119376 4.613604 3.130920 45 H 4.437185 8.693253 12.674296 7.057852 7.970893 46 H 4.904186 7.446061 10.158118 3.987726 6.027531 47 H 6.780323 10.852684 14.535917 8.521770 9.646318 48 H 7.116511 9.905088 12.422627 6.238960 8.135596 6 7 8 9 10 6 N 0.000000 7 N 5.079874 0.000000 8 N 6.950678 2.254814 0.000000 9 N 7.611734 10.672086 12.655951 0.000000 10 C 3.229713 2.975671 4.499326 10.380249 0.000000 11 C 2.495806 4.453420 5.942462 10.049461 1.562252 12 C 3.574091 2.427959 3.608926 10.418851 1.547212 13 C 4.671932 3.426349 4.411305 11.825731 1.535088 14 C 3.025940 5.382492 7.026887 10.100150 2.552973 15 C 1.298271 4.886959 6.492456 8.871568 2.557872 16 C 5.521374 4.313996 4.689483 12.924721 2.578070 17 C 5.500986 3.711996 4.733751 12.222457 2.548138 18 C 1.377212 5.982525 7.746253 6.865804 4.440610 19 C 6.852292 5.237895 5.242113 14.222902 3.868109 20 C 6.836354 4.740655 5.279376 13.577063 3.844191 21 C 6.045948 2.198878 1.323639 12.252400 3.604398 22 C 2.314734 6.471999 7.940521 7.775844 4.816673 23 C 7.397075 5.391264 5.495941 14.497095 4.333354 24 C 2.453501 6.693224 8.587769 5.395769 5.548776 25 C 6.388790 1.323839 1.353296 11.703485 4.126698 26 C 3.743448 7.869625 9.652329 4.833096 6.836864 27 C 2.829322 6.498366 8.573180 4.834836 5.608817 28 C 4.877911 8.726000 10.574726 3.510856 7.935317 29 C 4.214536 7.507219 9.595856 3.512383 6.900819 30 C 5.071859 8.568690 10.553660 2.592162 7.968607 31 C 6.466815 9.698924 11.688240 1.163175 9.285947 32 H 3.329169 4.968879 6.100524 10.939213 2.143943 33 H 2.951406 2.731717 4.162123 9.440862 2.159829 34 H 4.055904 3.303033 3.920210 11.101917 2.194046 35 H 2.795995 5.288001 7.172060 9.316115 2.830289 36 H 4.063476 5.509222 6.983894 11.064577 2.767391 37 H 3.259818 6.386861 7.986380 10.144198 3.502097 38 H 3.782877 1.921802 4.055497 9.709750 1.934187 39 H 5.274213 3.558434 4.967589 11.522090 2.707975 40 H 7.583499 6.073426 5.796757 15.061163 4.731064 41 H 7.578966 5.317149 5.866981 13.988842 4.713754 42 H 6.398842 3.228127 2.151990 12.861095 4.013758 43 H 3.358568 7.331851 8.682585 7.747662 5.836283 44 H 7.091832 2.103190 2.149761 11.860850 4.960891 45 H 4.107143 8.280502 9.906025 5.634145 7.129205 46 H 2.447829 5.758999 7.916878 5.654756 4.827063 47 H 5.844706 9.673848 11.445714 3.492345 8.914499 48 H 4.843753 7.646030 9.795056 3.495263 7.227424 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825845 4.489542 17 C 3.570583 3.640905 1.397033 3.630761 4.920001 18 C 3.675299 4.446021 5.911360 4.279299 2.220710 19 C 4.439892 4.407130 2.451755 4.844868 5.827482 20 C 4.745080 4.807136 2.442487 4.685712 6.172533 21 C 4.907734 2.534592 3.628693 6.126381 5.435247 22 C 3.914589 4.583054 6.195842 4.756202 2.439111 23 C 5.072914 5.090938 2.798387 5.183569 6.530078 24 C 4.940442 5.564981 7.047598 5.331954 3.584022 25 C 5.644012 3.477887 4.237356 6.572783 6.146238 26 C 6.171157 6.702734 8.342739 6.607187 4.731106 27 C 5.219844 5.814803 7.061253 5.376969 4.120815 28 C 7.362442 7.829543 9.446199 7.682306 5.978377 29 C 6.582185 7.081440 8.331026 6.648900 5.506438 30 C 7.544770 8.000501 9.446844 7.705903 6.308197 31 C 8.919257 9.322076 10.745935 9.012091 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124685 35 H 2.165782 4.183824 3.546458 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442452 37 H 2.164585 4.703012 4.014314 1.093149 2.718969 38 H 3.221859 2.408354 2.737248 3.781972 3.749281 39 H 3.759331 3.872777 2.130098 3.641748 4.947092 40 H 5.150420 5.091748 3.427674 5.621362 6.467094 41 H 5.628821 5.714711 3.427687 5.392112 7.030746 42 H 5.099802 2.874880 3.935834 6.405301 5.620928 43 H 4.948969 5.461804 7.197632 5.796463 3.499175 44 H 6.491157 4.460856 5.035952 7.287602 6.982773 45 H 6.358574 6.879860 8.610847 6.914401 4.862327 46 H 4.565759 5.215360 6.215280 4.616207 3.711682 47 H 8.302448 8.732106 10.430334 8.657528 6.875677 48 H 7.044960 7.513043 8.580127 6.977970 6.136828 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823303 0.000000 19 C 1.385238 2.783488 8.003036 0.000000 20 C 2.758806 1.391640 8.157800 2.425257 0.000000 21 C 3.768869 4.309853 6.818473 4.531536 4.997267 22 C 6.660002 7.299805 1.373659 8.012118 8.564891 23 C 2.368916 2.386606 8.652422 1.387237 1.386348 24 C 7.918214 7.803914 1.470274 9.269671 9.172508 25 C 4.903509 4.348002 7.244144 5.577241 5.081559 26 C 9.130862 9.162273 2.511289 10.496543 10.527538 27 C 8.118208 7.584815 2.481636 9.420212 8.956466 28 C 10.326399 10.156624 3.780552 11.684683 11.534945 29 C 9.439096 8.753286 3.761651 10.724076 10.114618 30 C 10.470792 9.979498 4.273670 11.794280 11.353734 31 C 11.816175 11.197172 5.702638 13.125262 12.561737 32 H 2.738026 3.851170 4.308382 3.967461 4.817868 33 H 4.139252 4.493002 3.619495 5.471715 5.749787 34 H 2.893080 4.125305 4.782720 4.170701 5.120301 35 H 4.560353 3.845795 4.092859 5.579799 4.996959 36 H 3.363653 3.002813 5.346060 4.145053 3.845479 37 H 4.539225 4.631411 4.297480 5.500436 5.576098 38 H 4.025093 2.908342 4.931048 5.081358 4.228719 39 H 3.351862 1.084131 6.616189 3.867548 2.149133 40 H 2.153121 3.866843 8.653317 1.083410 3.411368 41 H 3.842857 2.165887 8.927490 3.401013 1.084135 42 H 3.698919 4.800972 7.092637 4.389422 5.367629 43 H 7.578415 8.339426 2.219836 8.919560 9.591036 44 H 5.790814 4.899513 7.948321 6.361008 5.539902 45 H 9.254409 9.554110 2.745162 10.622508 10.893508 46 H 7.355456 6.625016 2.668190 8.612529 7.985106 47 H 11.257815 11.186753 4.656492 12.624878 12.563832 48 H 9.778588 8.835412 4.629256 11.008913 10.163615 21 22 23 24 25 21 C 0.000000 22 C 6.875235 0.000000 23 C 5.072183 8.852154 0.000000 24 C 7.805597 2.539339 9.806890 0.000000 25 C 2.089705 7.664049 5.631424 7.930241 0.000000 26 C 8.856819 3.029353 11.108782 1.403345 9.055384 27 C 7.956529 3.776034 9.766164 1.402929 7.724621 28 C 9.889568 4.412638 12.213300 2.425530 9.874022 29 C 9.089120 4.958493 11.000657 2.426026 8.664481 30 C 9.999962 5.220290 12.170224 2.803608 9.700703 31 C 11.223516 6.625644 13.440807 4.232595 10.773658 32 H 4.948959 4.213324 4.838795 5.688319 6.037979 33 H 3.201965 3.824644 6.133010 4.641718 3.870379 34 H 2.648002 4.605595 5.111624 6.043719 4.137126 35 H 6.404073 4.865820 5.735772 4.895352 6.522059 36 H 6.152004 5.780725 4.323230 6.395747 6.579449 37 H 7.008177 4.632927 5.936801 5.357812 7.591616 38 H 3.679111 5.669678 5.131055 5.619089 3.143057 39 H 4.692620 7.283770 3.373841 7.427703 4.288520 40 H 5.042609 8.511462 2.162420 9.983785 6.325006 41 H 5.782197 9.438059 2.144950 9.846258 5.548927 42 H 1.081164 6.942552 5.166383 8.195488 3.149278 43 H 7.612258 1.080614 9.823245 2.949018 8.470717 44 H 3.135245 8.483085 6.222852 8.493059 1.081409 45 H 9.018726 2.733365 11.352784 2.164894 9.444724 46 H 7.345190 4.039234 8.860577 2.146571 7.005776 47 H 10.746877 5.073334 13.203900 3.408825 10.791962 48 H 9.408315 5.900119 11.153573 3.409495 8.755404 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718568 3.719467 2.452978 2.453516 1.428988 32 H 6.809185 6.140464 8.076876 7.519639 8.393288 33 H 5.726140 4.945118 6.825760 6.182951 7.027911 34 H 7.074060 6.498830 8.291989 7.805615 8.620831 35 H 6.231131 4.685947 7.171685 5.872376 7.023127 36 H 7.688635 6.364330 8.747780 7.604461 8.716470 37 H 6.514728 5.552849 7.612968 6.804206 7.744563 38 H 6.945500 5.268846 7.798522 6.344022 7.541484 39 H 8.815684 7.029254 9.702187 8.105300 9.391223 40 H 11.151684 10.242977 12.388781 11.574259 12.588359 41 H 11.226537 9.500022 12.161288 10.580490 11.872513 42 H 9.177926 8.508300 10.291256 9.696933 10.532895 43 H 2.922746 4.322034 4.258669 5.322884 5.301765 44 H 9.616965 8.136755 10.323238 8.954167 10.023394 45 H 1.085013 3.404506 2.130820 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874249 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344796 3.257871 0.000000 34 H 9.981588 2.609183 1.779648 0.000000 35 H 8.265152 3.059497 4.253877 4.743354 0.000000 36 H 9.995831 2.499027 4.713878 4.530877 1.776339 37 H 9.054146 2.476453 4.852336 4.878295 1.774386 38 H 8.708031 4.034413 2.593438 3.459707 3.483187 39 H 10.540177 4.309259 4.529279 4.583338 3.537616 40 H 13.946090 4.494156 6.149470 4.651479 6.451211 41 H 13.017709 5.796712 6.603375 6.120599 5.557141 42 H 11.802758 4.912387 3.586336 2.548795 6.839656 43 H 6.636529 5.146411 4.666348 5.387856 5.922141 44 H 10.998707 6.969314 4.764618 5.189277 7.117451 45 H 4.581838 6.841841 5.922593 7.089182 6.698209 46 H 4.598653 5.572161 4.465290 5.997145 3.825486 47 H 2.674799 8.955092 7.710529 9.129030 8.192201 48 H 2.675888 8.048509 6.678479 8.332715 6.087556 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984353 4.817125 0.000000 39 H 3.153657 4.698824 2.421692 0.000000 40 H 4.950465 6.147349 6.059177 4.950865 0.000000 41 H 4.513226 6.281188 4.778147 2.500402 4.299670 42 H 6.418894 7.185357 4.509752 5.359440 4.681564 43 H 6.816084 5.593361 6.664921 8.344933 9.350627 44 H 7.263219 8.337614 3.667694 4.675046 7.143742 45 H 8.000893 6.729572 7.468012 9.319541 11.188564 46 H 5.531425 4.937691 4.364891 6.013063 9.487920 47 H 9.734479 8.528206 8.826455 10.758988 13.290925 48 H 7.849022 7.215472 6.434592 8.081330 11.917128 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483425 7.606883 0.000000 44 H 5.818805 4.166165 9.291844 0.000000 45 H 11.664041 9.216926 2.261031 10.089088 0.000000 46 H 8.482020 7.961410 4.792184 7.393095 4.297025 47 H 13.211950 11.100979 4.708312 11.248125 2.453831 48 H 10.525223 10.105816 6.344609 8.925651 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304880 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740331 0.0625451 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5794242094 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000003 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2434. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2440 920. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2434. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000418 -0.000002313 -0.000001608 2 9 0.000000316 -0.000001761 -0.000000318 3 9 -0.000000232 0.000001085 0.000000219 4 8 -0.000000312 0.000001131 0.000000561 5 7 -0.000000056 -0.000000736 0.000002555 6 7 -0.000000389 -0.000000201 -0.000001021 7 7 -0.000000225 0.000000387 0.000002741 8 7 0.000000152 -0.000000976 0.000004180 9 7 -0.000000433 0.000001727 -0.000000411 10 6 0.000000019 0.000000046 0.000000075 11 6 0.000000216 -0.000000317 -0.000001110 12 6 0.000000233 -0.000001080 0.000001034 13 6 -0.000000076 0.000000353 0.000000226 14 6 -0.000000069 0.000000897 -0.000002071 15 6 0.000000461 -0.000000807 -0.000001590 16 6 0.000000179 -0.000000534 -0.000000192 17 6 -0.000000286 0.000001509 0.000000449 18 6 0.000000041 -0.000000968 -0.000001532 19 6 0.000000002 -0.000000356 -0.000000092 20 6 -0.000000288 0.000001793 0.000000435 21 6 0.000000040 -0.000001383 0.000003154 22 6 0.000000390 -0.000002223 -0.000001263 23 6 -0.000000158 0.000000815 0.000000253 24 6 0.000000116 -0.000000349 -0.000001179 25 6 -0.000000133 0.000000435 0.000003864 26 6 0.000000563 -0.000001009 -0.000001264 27 6 -0.000000061 0.000000995 -0.000000882 28 6 0.000000265 -0.000000316 -0.000001719 29 6 0.000000192 0.000001486 -0.000000327 30 6 -0.000000158 0.000000696 -0.000000685 31 6 -0.000000489 0.000001281 -0.000000472 32 1 0.000000222 -0.000001029 -0.000001559 33 1 0.000000160 -0.000001068 0.000001104 34 1 0.000000325 -0.000001875 0.000000748 35 1 -0.000000240 0.000001523 -0.000001840 36 1 -0.000000150 0.000001174 -0.000002127 37 1 0.000000012 0.000000533 -0.000003099 38 1 -0.000000232 0.000001118 0.000001466 39 1 -0.000000439 0.000002232 0.000000609 40 1 0.000000206 -0.000001082 -0.000000265 41 1 -0.000000510 0.000002707 0.000000670 42 1 0.000000347 -0.000002269 0.000002732 43 1 0.000000681 -0.000002899 -0.000001564 44 1 -0.000000320 0.000000940 0.000004710 45 1 0.000000360 -0.000002040 -0.000001566 46 1 -0.000000323 0.000001394 -0.000000521 47 1 0.000000121 -0.000001033 -0.000001383 48 1 -0.000000461 0.000002366 -0.000000125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000510 RMS 0.000000086 Search for a local minimum. Step number 161 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 161 DE= 4.09D-11 DEPred=-1.98D-11 R=-2.07D+00 Trust test=-2.07D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 ITU= -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 161 160 159 158 157 156 155 154 153 152 RFO step: Lambda=-7.81364861D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.35925 0.64075 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003542 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70040 -0.00000 -0.00000 0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 0.00000 -0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 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2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A75 2.09165 0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 -0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 -0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 -0.00000 0.00000 2.09144 A79 2.10000 -0.00000 -0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 -0.00000 0.00000 2.09123 A82 2.09491 -0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D2 3.12112 -0.00000 -0.00000 0.00000 -0.00000 3.12112 D3 -0.00426 0.00000 -0.00000 0.00000 0.00000 -0.00426 D4 3.13343 0.00000 -0.00001 0.00000 -0.00001 3.13343 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 -0.00000 -0.00000 -0.00000 -0.00000 -0.98591 D11 1.09985 0.00000 -0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 0.00000 -0.00000 -0.00000 -0.00000 -3.12375 D13 2.11949 -0.00000 -0.00000 0.00000 -0.00000 2.11949 D14 -2.07793 -0.00000 -0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 -0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 -0.00000 -0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 -0.00000 -0.00000 -0.00000 -0.00000 0.03548 D20 -0.00696 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11995 0.00000 0.00000 -0.00000 0.00000 -3.11995 D22 0.00362 -0.00000 -0.00000 -0.00000 -0.00000 0.00362 D23 -3.13422 -0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 -0.00000 -0.00000 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1.02073 D60 -3.11795 0.00000 -0.00000 -0.00000 -0.00000 -3.11796 D61 1.06270 -0.00000 -0.00000 -0.00000 -0.00000 1.06270 D62 -1.02642 -0.00000 -0.00000 -0.00000 -0.00000 -1.02642 D63 1.93529 0.00000 0.00000 -0.00000 0.00000 1.93529 D64 -1.23684 0.00000 0.00000 0.00000 0.00000 -1.23684 D65 -2.16757 0.00000 0.00000 -0.00000 0.00000 -2.16756 D66 0.94349 0.00000 0.00000 0.00000 0.00000 0.94349 D67 -0.10285 0.00000 0.00000 -0.00000 0.00000 -0.10285 D68 3.00820 0.00000 0.00000 0.00000 0.00000 3.00821 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D71 3.13568 -0.00000 -0.00000 0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 -0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 -0.00000 0.00000 -0.00000 3.14007 D74 0.00705 -0.00000 -0.00000 0.00000 -0.00000 0.00705 D75 0.00424 -0.00000 -0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 0.00000 0.00000 -0.00000 0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D78 0.00310 0.00000 0.00000 -0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13586 0.00000 0.00001 0.00000 0.00001 -3.13585 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00165 0.00000 0.00000 -0.00000 0.00000 0.00166 D89 -3.05109 0.00000 0.00006 -0.00000 0.00006 -3.05103 D90 0.09111 0.00000 0.00006 -0.00000 0.00006 0.09117 D91 0.09475 0.00000 0.00006 -0.00000 0.00006 0.09481 D92 -3.04624 0.00000 0.00006 0.00000 0.00006 -3.04618 D93 -3.14155 -0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D96 -3.13993 -0.00000 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-3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13751 -0.00000 -0.00000 0.00000 -0.00000 3.13751 D120 -0.00280 -0.00000 -0.00000 -0.00000 -0.00000 -0.00280 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000231 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-3.655790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720587 2.572117 2 9 0 -3.568667 -1.110806 1.745510 3 9 0 -7.012476 -1.111376 -1.421990 4 8 0 -0.870880 0.268640 -1.268133 5 7 0 -2.116384 2.042196 0.709471 6 7 0 1.546305 -1.023602 0.239125 7 7 0 -1.807985 2.736018 -0.408226 8 7 0 -3.470236 3.763706 0.716482 9 7 0 8.641685 0.969502 -1.663929 10 6 0 -1.557702 -0.217210 -0.142854 11 6 0 -0.888936 -1.569573 0.262730 12 6 0 -1.426311 0.804075 1.011953 13 6 0 -3.036611 -0.461805 -0.473753 14 6 0 -0.805615 -2.526553 -0.929602 15 6 0 0.475067 -1.390090 0.874453 16 6 0 -3.968622 -0.892785 0.471565 17 6 0 -3.517898 -0.263980 -1.770260 18 6 0 2.648261 -0.974210 1.063727 19 6 0 -5.305125 -1.117980 0.185324 20 6 0 -4.850771 -0.476822 -2.109093 21 6 0 -3.108930 2.666762 1.363161 22 6 0 2.400798 -1.320536 2.369774 23 6 0 -5.723943 -0.900677 -1.119205 24 6 0 3.942812 -0.566295 0.498530 25 6 0 -2.650087 3.756354 -0.359953 26 6 0 5.123692 -0.597642 1.256105 27 6 0 4.007716 -0.131827 -0.833849 28 6 0 6.332097 -0.203605 0.705823 29 6 0 5.211396 0.263916 -1.395419 30 6 0 6.383519 0.231314 -0.627075 31 6 0 7.628239 0.638153 -1.199054 32 1 0 -1.532962 -2.012621 1.028634 33 1 0 -0.366517 1.026404 1.160743 34 1 0 -1.844485 0.412593 1.939198 35 1 0 -0.148427 -2.116415 -1.697684 36 1 0 -1.795875 -2.689926 -1.362447 37 1 0 -0.407191 -3.492154 -0.607349 38 1 0 -1.058948 1.225559 -1.330600 39 1 0 -2.811908 0.059123 -2.526912 40 1 0 -5.991244 -1.450708 0.954940 41 1 0 -5.211343 -0.319925 -3.119400 42 1 0 -3.524139 2.297193 2.290488 43 1 0 3.083839 -1.358034 3.206300 44 1 0 -2.663341 4.517497 -1.128021 45 1 0 5.106089 -0.938876 2.285912 46 1 0 3.096011 -0.108604 -1.420118 47 1 0 7.239271 -0.232747 1.299903 48 1 0 5.250666 0.599784 -2.426265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082412 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332892 8.718931 3.128019 4.799545 7 N 5.939297 4.747276 6.551098 2.775889 1.351201 8 N 7.163223 4.982916 6.394291 4.786526 2.190105 9 N 9.353918 12.846971 15.793713 9.546558 11.068864 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678902 2.965562 6.387353 2.407070 1.449358 13 C 5.018247 2.372638 4.138672 2.419706 2.918366 14 C 3.914637 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025497 4.303885 16 C 5.228881 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255692 9.976345 4.400750 5.650314 19 C 6.534256 2.334420 2.344899 4.868036 4.519902 20 C 7.402937 4.111410 2.355364 4.135512 4.665473 21 C 5.965227 3.824600 6.104840 4.205183 1.342587 22 C 1.712817 6.005681 10.150417 5.144291 5.871074 23 C 7.495343 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135702 5.195176 6.600196 25 C 7.080876 5.382007 6.622172 4.019268 2.089699 26 C 4.705557 8.721236 12.438758 6.561792 7.725688 27 C 4.975190 8.063068 11.079263 4.914232 6.679282 28 C 6.080284 9.996453 13.543606 7.483475 8.741880 29 C 6.293190 9.425752 12.301024 6.083610 7.828742 30 C 6.768108 10.318743 13.486564 7.282764 8.792838 31 C 8.193125 11.708971 14.746562 8.507428 10.028533 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283199 3.894019 7.443749 2.593844 2.073045 34 H 3.416201 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956296 6.942714 2.528821 5.192427 36 H 4.784364 3.910985 5.450532 3.101229 5.175766 37 H 3.818535 4.604530 7.068348 3.846454 5.940066 38 H 5.212957 4.606489 6.396415 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858822 40 H 6.935514 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871151 3.451585 6.129383 4.880430 2.132232 43 H 2.447696 6.815487 11.109343 6.189218 6.696121 44 H 8.014978 6.383932 7.119383 4.613604 3.130920 45 H 4.437185 8.693273 12.674302 7.057867 7.970952 46 H 4.904184 7.446041 10.158104 3.987685 6.027450 47 H 6.780323 10.852699 14.535921 8.521781 9.646359 48 H 7.116510 9.905072 12.422612 6.238930 8.135528 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672066 12.655930 0.000000 10 C 3.229711 2.975671 4.499326 10.380243 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418842 1.547212 13 C 4.671930 3.426351 4.411307 11.825725 1.535088 14 C 3.025940 5.382493 7.026888 10.100154 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.314000 4.689486 12.924717 2.578071 17 C 5.500983 3.711997 4.733752 12.222449 2.548138 18 C 1.377212 5.982522 7.746253 6.865804 4.440609 19 C 6.852291 5.237899 5.242118 14.222898 3.868109 20 C 6.836350 4.740658 5.279378 13.577055 3.844191 21 C 6.045946 2.198878 1.323639 12.252384 3.604398 22 C 2.314734 6.471999 7.940524 7.775842 4.816674 23 C 7.397073 5.391268 5.495945 14.497089 4.333354 24 C 2.453501 6.693217 8.587764 5.395768 5.548774 25 C 6.388785 1.323839 1.353296 11.703461 4.126699 26 C 3.743446 7.869653 9.652364 4.833096 6.836873 27 C 2.829325 6.498313 8.573125 4.834835 5.608800 28 C 4.877910 8.726020 10.574752 3.510856 7.935323 29 C 4.214538 7.507167 9.595800 3.512383 6.900803 30 C 5.071859 8.568674 10.553645 2.592162 7.968603 31 C 6.466816 9.698906 11.688220 1.163175 9.285941 32 H 3.329170 4.968880 6.100526 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440854 2.159829 34 H 4.055905 3.303033 3.920211 11.101912 2.194045 35 H 2.795995 5.287999 7.172059 9.316121 2.830288 36 H 4.063476 5.509224 6.983895 11.064582 2.767392 37 H 3.259818 6.386861 7.986380 10.144205 3.502097 38 H 3.782870 1.921801 4.055496 9.709735 1.934187 39 H 5.274208 3.558435 4.967589 11.522080 2.707974 40 H 7.583499 6.073430 5.796763 15.061159 4.731064 41 H 7.578962 5.317151 5.866983 13.988832 4.713754 42 H 6.398842 3.228127 2.151990 12.861083 4.013758 43 H 3.358569 7.331848 8.682586 7.747659 5.836284 44 H 7.091826 2.103190 2.149761 11.860822 4.960892 45 H 4.107137 8.280559 9.906096 5.634145 7.129222 46 H 2.447835 5.758904 7.916782 5.654756 4.827032 47 H 5.844703 9.673888 11.445765 3.492345 8.914511 48 H 4.843756 7.645949 9.794967 3.495263 7.227400 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583058 6.195844 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183568 6.530078 24 C 4.940442 5.564980 7.047596 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171154 6.702758 8.342746 6.607170 4.731104 27 C 5.219847 5.814770 7.061239 5.376991 4.120817 28 C 7.362440 7.829561 9.446203 7.682293 5.978376 29 C 6.582188 7.081411 8.331012 6.648919 5.506439 30 C 7.544770 8.000495 9.446839 7.705907 6.308196 31 C 8.919257 9.322069 10.745929 9.012095 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641748 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461806 7.197633 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358567 6.879906 8.610860 6.914369 4.862322 46 H 4.565765 5.215300 6.215256 4.616250 3.711685 47 H 8.302444 8.732138 10.430344 8.657507 6.875675 48 H 7.044964 7.512996 8.580107 6.978003 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768872 4.309853 6.818474 4.531539 4.997268 22 C 6.660006 7.299805 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918214 7.803910 1.470274 9.269670 9.172504 25 C 4.903514 4.348005 7.244142 5.577247 5.081563 26 C 9.130870 9.162276 2.511289 10.496549 10.527539 27 C 8.118197 7.584800 2.481637 9.420202 8.956454 28 C 10.326405 10.156625 3.780552 11.684687 11.534944 29 C 9.439085 8.753272 3.761651 10.724066 10.114605 30 C 10.470789 9.979492 4.273669 11.794277 11.353727 31 C 11.816172 11.197164 5.702637 13.125258 12.561729 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749787 34 H 2.893081 4.125304 4.782724 4.170701 5.120300 35 H 4.560350 3.845792 4.092858 5.579795 4.996955 36 H 3.363650 3.002814 5.346059 4.145050 3.845478 37 H 4.539225 4.631411 4.297478 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081360 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698920 4.800970 7.092640 4.389422 5.367628 43 H 7.578419 8.339427 2.219836 8.919565 9.591037 44 H 5.790820 4.899516 7.948316 6.361014 5.539908 45 H 9.254424 9.554118 2.745160 10.622519 10.893514 46 H 7.355436 6.624993 2.668190 8.612512 7.985087 47 H 11.257826 11.186758 4.656492 12.624887 12.563835 48 H 9.778571 8.835392 4.629256 11.008897 10.163597 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072185 8.852157 0.000000 24 C 7.805595 2.539339 9.806887 0.000000 25 C 2.089705 7.664050 5.631429 7.930234 0.000000 26 C 8.856854 3.029355 11.108786 1.403345 9.055416 27 C 7.956482 3.776032 9.766153 1.402929 7.724562 28 C 9.889595 4.412638 12.213302 2.425530 9.874045 29 C 9.089074 4.958491 11.000647 2.426026 8.664423 30 C 9.999952 5.220288 12.170219 2.803608 9.700685 31 C 11.223502 6.625642 13.440801 4.232594 10.773636 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824646 6.133011 4.641717 3.870379 34 H 2.648002 4.605602 5.111624 6.043721 4.137127 35 H 6.404071 4.865818 5.735768 4.895352 6.522058 36 H 6.152004 5.780724 4.323228 6.395747 6.579452 37 H 7.008177 4.632924 5.936801 5.357811 7.591617 38 H 3.679109 5.669675 5.131057 5.619081 3.143056 39 H 4.692619 7.283769 3.373841 7.427698 4.288521 40 H 5.042613 8.511467 2.162420 9.983785 6.325012 41 H 5.782196 9.438059 2.144950 9.846252 5.548931 42 H 1.081164 6.942560 5.166383 8.195489 3.149278 43 H 7.612262 1.080614 9.823248 2.949017 8.470715 44 H 3.135245 8.483084 6.222859 8.493049 1.081409 45 H 9.018793 2.733368 11.352792 2.164893 9.444789 46 H 7.345106 4.039231 8.860560 2.146571 7.005675 47 H 10.746926 5.073335 13.203906 3.408825 10.792008 48 H 9.408240 5.900116 11.153557 3.409494 8.755311 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718568 3.719466 2.452977 2.453516 1.428987 32 H 6.809182 6.140467 8.076874 7.519643 8.393288 33 H 5.726169 4.945079 6.825782 6.182917 7.027905 34 H 7.074086 6.498803 8.292009 7.805590 8.620828 35 H 6.231114 4.685971 7.171672 5.872398 7.023130 36 H 7.688620 6.364350 8.747768 7.604480 8.716473 37 H 6.514700 5.552882 7.612947 6.804237 7.744568 38 H 6.945512 5.268809 7.798530 6.343987 7.541471 39 H 8.815685 7.029238 9.702186 8.105284 9.391214 40 H 11.151692 10.242969 12.388787 11.574250 12.588357 41 H 11.226537 9.500009 12.161286 10.580476 11.872505 42 H 9.177963 8.508258 10.291285 9.696891 10.532888 43 H 2.922749 4.322029 4.258669 5.322879 5.301762 44 H 9.616995 8.136692 10.323260 8.954102 10.023373 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344789 3.257870 0.000000 34 H 9.981583 2.609183 1.779648 0.000000 35 H 8.265157 3.059497 4.253878 4.743353 0.000000 36 H 9.995835 2.499026 4.713879 4.530877 1.776339 37 H 9.054152 2.476453 4.852336 4.878295 1.774386 38 H 8.708017 4.034412 2.593437 3.459705 3.483186 39 H 10.540168 4.309261 4.529279 4.583337 3.537614 40 H 13.946087 4.494157 6.149471 4.651479 6.451208 41 H 13.017700 5.796714 6.603375 6.120598 5.557137 42 H 11.802748 4.912388 3.586336 2.548795 6.839655 43 H 6.636526 5.146413 4.666348 5.387861 5.922141 44 H 10.998681 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841833 5.922647 7.089229 6.698177 46 H 4.598653 5.572168 4.465219 5.997095 3.825536 47 H 2.674798 8.955088 7.710566 9.129063 8.192180 48 H 2.675888 8.048515 6.678426 8.332675 6.087592 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513226 6.281188 4.778149 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359438 4.681566 43 H 6.816084 5.593360 6.664916 8.344932 9.350633 44 H 7.263223 8.337615 3.667693 4.675048 7.143749 45 H 8.000863 6.729520 7.468040 9.319546 11.188577 46 H 5.531464 4.937754 4.364824 6.013038 9.487905 47 H 9.734459 8.528171 8.826474 10.758991 13.290935 48 H 7.849053 7.215522 6.434540 8.081308 11.917114 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818810 4.166165 9.291840 0.000000 45 H 11.664043 9.216996 2.261040 10.089153 0.000000 46 H 8.482001 7.961334 4.792178 7.392988 4.297025 47 H 13.211950 11.101029 4.708315 11.248172 2.453833 48 H 10.525205 10.105749 6.344603 8.925549 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796192013 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3493 1402. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000460 -0.000002377 -0.000001695 2 9 0.000000323 -0.000001742 -0.000000374 3 9 -0.000000211 0.000001080 0.000000226 4 8 -0.000000223 0.000001125 0.000000481 5 7 0.000000004 -0.000000732 0.000002378 6 7 -0.000000045 -0.000000217 -0.000001124 7 7 -0.000000107 0.000000314 0.000002861 8 7 0.000000017 -0.000000855 0.000004205 9 7 -0.000000280 0.000001791 -0.000000479 10 6 -0.000000019 0.000000053 0.000000131 11 6 0.000000145 -0.000000304 -0.000001198 12 6 0.000000161 -0.000001033 0.000001064 13 6 -0.000000072 0.000000337 0.000000157 14 6 -0.000000070 0.000000825 -0.000002128 15 6 0.000000208 -0.000000807 -0.000001276 16 6 0.000000113 -0.000000578 -0.000000048 17 6 -0.000000277 0.000001513 0.000000436 18 6 0.000000217 -0.000000924 -0.000001311 19 6 0.000000082 -0.000000355 -0.000000049 20 6 -0.000000339 0.000001788 0.000000445 21 6 0.000000114 -0.000001324 0.000003068 22 6 0.000000433 -0.000002149 -0.000001461 23 6 -0.000000162 0.000000845 0.000000198 24 6 0.000000144 -0.000000349 -0.000001102 25 6 -0.000000185 0.000000243 0.000004003 26 6 0.000000288 -0.000001018 -0.000001310 27 6 -0.000000102 0.000000899 -0.000000773 28 6 0.000000140 -0.000000432 -0.000001292 29 6 -0.000000096 0.000001435 -0.000000486 30 6 -0.000000040 0.000000790 -0.000000837 31 6 -0.000000479 0.000001244 -0.000000484 32 1 0.000000237 -0.000001014 -0.000001533 33 1 0.000000169 -0.000001098 0.000001095 34 1 0.000000311 -0.000001869 0.000000771 35 1 -0.000000231 0.000001539 -0.000001843 36 1 -0.000000140 0.000001187 -0.000002108 37 1 0.000000000 0.000000540 -0.000003088 38 1 -0.000000260 0.000001187 0.000001397 39 1 -0.000000426 0.000002236 0.000000607 40 1 0.000000202 -0.000001088 -0.000000262 41 1 -0.000000513 0.000002711 0.000000658 42 1 0.000000330 -0.000002241 0.000002769 43 1 0.000000602 -0.000002895 -0.000001671 44 1 -0.000000324 0.000000946 0.000004708 45 1 0.000000402 -0.000001983 -0.000001636 46 1 -0.000000253 0.000001386 -0.000000538 47 1 0.000000197 -0.000001005 -0.000001346 48 1 -0.000000441 0.000002372 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000025 Search for a local minimum. Step number 162 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 162 DE= -3.77D-11 DEPred=-3.66D-11 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.22D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 ITU= -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 162 161 160 159 158 157 156 155 154 153 RFO step: Lambda=-3.83540609D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.92687 0.07313 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000378 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 -0.00000 0.00000 0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 -0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 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0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 -0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 0.00000 2.10104 A71 2.07227 0.00000 -0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000024 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.661782D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572117 2 9 0 -3.568668 -1.110807 1.745508 3 9 0 -7.012475 -1.111377 -1.421993 4 8 0 -0.870880 0.268642 -1.268131 5 7 0 -2.116386 2.042196 0.709474 6 7 0 1.546306 -1.023602 0.239125 7 7 0 -1.807987 2.736019 -0.408222 8 7 0 -3.470239 3.763704 0.716486 9 7 0 8.641687 0.969497 -1.663932 10 6 0 -1.557702 -0.217209 -0.142853 11 6 0 -0.888936 -1.569573 0.262730 12 6 0 -1.426313 0.804075 1.011955 13 6 0 -3.036611 -0.461804 -0.473753 14 6 0 -0.805614 -2.526551 -0.929603 15 6 0 0.475067 -1.390089 0.874453 16 6 0 -3.968622 -0.892786 0.471563 17 6 0 -3.517897 -0.263978 -1.770260 18 6 0 2.648261 -0.974209 1.063727 19 6 0 -5.305124 -1.117981 0.185322 20 6 0 -4.850770 -0.476820 -2.109095 21 6 0 -3.108933 2.666760 1.363164 22 6 0 2.400798 -1.320534 2.369774 23 6 0 -5.723942 -0.900677 -1.119207 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650089 3.756354 -0.359949 26 6 0 5.123692 -0.597637 1.256106 27 6 0 4.007718 -0.131834 -0.833852 28 6 0 6.332097 -0.203601 0.705824 29 6 0 5.211398 0.263909 -1.395422 30 6 0 6.383520 0.231311 -0.627077 31 6 0 7.628240 0.638148 -1.199056 32 1 0 -1.532962 -2.012620 1.028634 33 1 0 -0.366518 1.026405 1.160745 34 1 0 -1.844487 0.412592 1.939199 35 1 0 -0.148427 -2.116413 -1.697684 36 1 0 -1.795874 -2.689924 -1.362447 37 1 0 -0.407189 -3.492152 -0.607350 38 1 0 -1.058948 1.225561 -1.330598 39 1 0 -2.811906 0.059125 -2.526911 40 1 0 -5.991244 -1.450710 0.954937 41 1 0 -5.211341 -0.319923 -3.119401 42 1 0 -3.524142 2.297190 2.290490 43 1 0 3.083839 -1.358031 3.206301 44 1 0 -2.663344 4.517498 -1.128017 45 1 0 5.106088 -0.938866 2.285915 46 1 0 3.096013 -0.108614 -1.420122 47 1 0 7.239270 -0.232739 1.299904 48 1 0 5.250669 0.599772 -2.426270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082411 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799547 7 N 5.939296 4.747275 6.551098 2.775890 1.351201 8 N 7.163221 4.982915 6.394290 4.786526 2.190105 9 N 9.353918 12.846972 15.793712 9.546558 11.068869 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678900 2.965562 6.387352 2.407070 1.449359 13 C 5.018247 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098172 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228881 1.352935 3.591432 3.737841 3.478721 17 C 6.258849 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976345 4.400749 5.650315 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965226 3.824599 6.104839 4.205183 1.342587 22 C 1.712817 6.005682 10.150417 5.144290 5.871073 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195176 6.600198 25 C 7.080875 5.382006 6.622171 4.019268 2.089699 26 C 4.705557 8.721237 12.438758 6.561791 7.725687 27 C 4.975190 8.063070 11.079263 4.914234 6.679289 28 C 6.080284 9.996454 13.543606 7.483474 8.741880 29 C 6.293191 9.425754 12.301024 6.083612 7.828749 30 C 6.768108 10.318744 13.486563 7.282765 8.792842 31 C 8.193125 11.708973 14.746562 8.507428 10.028537 32 H 2.769297 2.339076 6.069834 3.304185 4.108988 33 H 3.283197 3.894019 7.443748 2.593844 2.073045 34 H 3.416200 2.308909 6.350449 3.354936 2.059554 35 H 4.380744 4.956296 6.942713 2.528822 5.192427 36 H 4.784365 3.910984 5.450531 3.101230 5.175765 37 H 3.818536 4.604530 7.068348 3.846454 5.940066 38 H 5.212956 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858822 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871149 3.451584 6.129382 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189217 6.696120 44 H 8.014976 6.383932 7.119382 4.613604 3.130920 45 H 4.437185 8.693273 12.674302 7.057865 7.970949 46 H 4.904185 7.446044 10.158104 3.987689 6.027459 47 H 6.780323 10.852699 14.535920 8.521779 9.646359 48 H 7.116510 9.905075 12.422612 6.238933 8.135537 6 7 8 9 10 6 N 0.000000 7 N 5.079871 0.000000 8 N 6.950676 2.254814 0.000000 9 N 7.611734 10.672070 12.655936 0.000000 10 C 3.229711 2.975672 4.499326 10.380244 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574091 2.427959 3.608926 10.418845 1.547212 13 C 4.671930 3.426351 4.411306 11.825725 1.535088 14 C 3.025939 5.382493 7.026887 10.100152 2.552973 15 C 1.298270 4.886958 6.492456 8.871568 2.557872 16 C 5.521374 4.313999 4.689485 12.924717 2.578071 17 C 5.500982 3.711997 4.733751 12.222448 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242117 14.222898 3.868109 20 C 6.836350 4.740657 5.279377 13.577054 3.844191 21 C 6.045947 2.198878 1.323639 12.252390 3.604398 22 C 2.314734 6.471998 7.940524 7.775842 4.816673 23 C 7.397072 5.391267 5.495944 14.497088 4.333354 24 C 2.453501 6.693219 8.587767 5.395768 5.548774 25 C 6.388787 1.323839 1.353296 11.703467 4.126699 26 C 3.743446 7.869652 9.652364 4.833095 6.836873 27 C 2.829325 6.498320 8.573132 4.834835 5.608802 28 C 4.877910 8.726020 10.574754 3.510855 7.935323 29 C 4.214538 7.507174 9.595809 3.512382 6.900806 30 C 5.071859 8.568678 10.553650 2.592162 7.968604 31 C 6.466815 9.698910 11.688226 1.163175 9.285942 32 H 3.329169 4.968880 6.100525 10.939214 2.143943 33 H 2.951407 2.731716 4.162122 9.440858 2.159829 34 H 4.055906 3.303034 3.920211 11.101915 2.194045 35 H 2.795994 5.288000 7.172059 9.316119 2.830288 36 H 4.063475 5.509224 6.983895 11.064580 2.767392 37 H 3.259816 6.386861 7.986380 10.144202 3.502097 38 H 3.782871 1.921801 4.055496 9.709737 1.934187 39 H 5.274208 3.558435 4.967588 11.522079 2.707974 40 H 7.583499 6.073429 5.796762 15.061160 4.731064 41 H 7.578961 5.317151 5.866982 13.988830 4.713754 42 H 6.398843 3.228127 2.151990 12.861089 4.013757 43 H 3.358569 7.331847 8.682586 7.747659 5.836283 44 H 7.091828 2.103190 2.149762 11.860828 4.960892 45 H 4.107138 8.280555 9.906092 5.634145 7.129221 46 H 2.447835 5.758915 7.916793 5.654756 4.827035 47 H 5.844704 9.673887 11.445765 3.492344 8.914510 48 H 4.843756 7.645959 9.794979 3.495262 7.227403 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745081 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583057 6.195844 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530079 24 C 4.940442 5.564982 7.047596 5.331953 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171154 6.702758 8.342745 6.607171 4.731105 27 C 5.219847 5.814775 7.061240 5.376988 4.120817 28 C 7.362440 7.829562 9.446203 7.682293 5.978376 29 C 6.582188 7.081416 8.331014 6.648917 5.506439 30 C 7.544770 8.000498 9.446840 7.705905 6.308196 31 C 8.919256 9.322072 10.745929 9.012093 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641748 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461806 7.197633 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358568 6.879904 8.610859 6.914371 4.862323 46 H 4.565765 5.215307 6.215258 4.616245 3.711685 47 H 8.302444 8.732137 10.430343 8.657507 6.875675 48 H 7.044964 7.513002 8.580109 6.977999 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768871 4.309852 6.818476 4.531538 4.997267 22 C 6.660007 7.299805 1.373659 8.012122 8.564891 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803909 1.470274 9.269671 9.172503 25 C 4.903513 4.348004 7.244143 5.577246 5.081562 26 C 9.130870 9.162275 2.511289 10.496549 10.527538 27 C 8.118199 7.584801 2.481637 9.420203 8.956454 28 C 10.326406 10.156624 3.780552 11.684688 11.534943 29 C 9.439086 8.753272 3.761651 10.724067 10.114605 30 C 10.470790 9.979491 4.273669 11.794278 11.353726 31 C 11.816172 11.197164 5.702637 13.125258 12.561728 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125304 4.782725 4.170702 5.120300 35 H 4.560349 3.845791 4.092858 5.579794 4.996954 36 H 3.363649 3.002814 5.346058 4.145049 3.845478 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389421 5.367627 43 H 7.578420 8.339426 2.219836 8.919565 9.591037 44 H 5.790819 4.899516 7.948318 6.361013 5.539907 45 H 9.254424 9.554117 2.745160 10.622519 10.893513 46 H 7.355438 6.624994 2.668190 8.612513 7.985087 47 H 11.257826 11.186757 4.656492 12.624887 12.563834 48 H 9.778573 8.835392 4.629256 11.008899 10.163597 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805598 2.539339 9.806888 0.000000 25 C 2.089705 7.664049 5.631428 7.930236 0.000000 26 C 8.856854 3.029355 11.108785 1.403345 9.055415 27 C 7.956489 3.776032 9.766154 1.402929 7.724570 28 C 9.889596 4.412638 12.213301 2.425530 9.874046 29 C 9.089081 4.958491 11.000647 2.426026 8.664431 30 C 9.999957 5.220289 12.170219 2.803608 9.700690 31 C 11.223507 6.625642 13.440801 4.232594 10.773642 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824646 6.133011 4.641719 3.870379 34 H 2.648002 4.605602 5.111624 6.043723 4.137127 35 H 6.404071 4.865819 5.735767 4.895351 6.522058 36 H 6.152004 5.780724 4.323227 6.395746 6.579452 37 H 7.008177 4.632924 5.936801 5.357810 7.591617 38 H 3.679109 5.669674 5.131057 5.619081 3.143056 39 H 4.692619 7.283768 3.373841 7.427697 4.288521 40 H 5.042612 8.511468 2.162420 9.983786 6.325010 41 H 5.782196 9.438058 2.144950 9.846252 5.548930 42 H 1.081164 6.942560 5.166382 8.195492 3.149278 43 H 7.612262 1.080614 9.823248 2.949017 8.470715 44 H 3.135245 8.483084 6.222858 8.493052 1.081409 45 H 9.018790 2.733367 11.352791 2.164893 9.444785 46 H 7.345116 4.039231 8.860560 2.146571 7.005686 47 H 10.746925 5.073335 13.203905 3.408825 10.792007 48 H 9.408251 5.900117 11.153557 3.409494 8.755322 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809182 6.140467 8.076874 7.519642 8.393288 33 H 5.726169 4.945086 6.825783 6.182924 7.027909 34 H 7.074086 6.498808 8.292009 7.805595 8.620831 35 H 6.231115 4.685968 7.171672 5.872395 7.023129 36 H 7.688620 6.364348 8.747769 7.604478 8.716472 37 H 6.514701 5.552877 7.612947 6.804232 7.744566 38 H 6.945511 5.268812 7.798529 6.343991 7.541473 39 H 8.815683 7.029238 9.702185 8.105284 9.391213 40 H 11.151692 10.242970 12.388788 11.574252 12.588358 41 H 11.226536 9.500009 12.161284 10.580476 11.872504 42 H 9.177963 8.508265 10.291286 9.696899 10.532893 43 H 2.922748 4.322030 4.258670 5.322880 5.301762 44 H 9.616994 8.136700 10.323261 8.954111 10.023378 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344792 3.257870 0.000000 34 H 9.981586 2.609182 1.779648 0.000000 35 H 8.265155 3.059497 4.253879 4.743354 0.000000 36 H 9.995834 2.499026 4.713879 4.530876 1.776339 37 H 9.054149 2.476453 4.852336 4.878295 1.774386 38 H 8.708019 4.034412 2.593437 3.459705 3.483187 39 H 10.540167 4.309261 4.529278 4.583337 3.537613 40 H 13.946087 4.494158 6.149471 4.651480 6.451207 41 H 13.017699 5.796715 6.603375 6.120598 5.557136 42 H 11.802753 4.912387 3.586336 2.548795 6.839654 43 H 6.636526 5.146413 4.666347 5.387861 5.922141 44 H 10.998687 6.969316 4.764617 5.189277 7.117451 45 H 4.581838 6.841834 5.922644 7.089227 6.698180 46 H 4.598652 5.572167 4.465229 5.997102 3.825531 47 H 2.674798 8.955088 7.710566 9.129063 8.192181 48 H 2.675887 8.048515 6.678434 8.332682 6.087588 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185357 4.509750 5.359437 4.681564 43 H 6.816084 5.593361 6.664914 8.344931 9.350634 44 H 7.263223 8.337615 3.667694 4.675047 7.143748 45 H 8.000865 6.729523 7.468037 9.319545 11.188578 46 H 5.531460 4.937748 4.364830 6.013038 9.487906 47 H 9.734460 8.528173 8.826472 10.758989 13.290935 48 H 7.849050 7.215516 6.434545 8.081308 11.917115 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818810 4.166165 9.291839 0.000000 45 H 11.664042 9.216993 2.261040 10.089149 0.000000 46 H 8.482001 7.961344 4.792178 7.393000 4.297025 47 H 13.211949 11.101029 4.708315 11.248170 2.453833 48 H 10.525204 10.105759 6.344603 8.925561 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796035542 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2289. Iteration 1 A*A^-1 deviation from orthogonality is 3.77D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 3501 3069. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000453 -0.000002368 -0.000001761 2 9 0.000000321 -0.000001730 -0.000000394 3 9 -0.000000219 0.000001083 0.000000229 4 8 -0.000000223 0.000001131 0.000000472 5 7 0.000000011 -0.000000748 0.000002391 6 7 -0.000000066 -0.000000228 -0.000001120 7 7 -0.000000097 0.000000288 0.000002847 8 7 0.000000029 -0.000000846 0.000004195 9 7 -0.000000332 0.000001788 -0.000000458 10 6 -0.000000019 0.000000038 0.000000154 11 6 0.000000178 -0.000000285 -0.000001151 12 6 0.000000181 -0.000001043 0.000001072 13 6 -0.000000088 0.000000335 0.000000156 14 6 -0.000000075 0.000000821 -0.000002113 15 6 0.000000143 -0.000000827 -0.000001248 16 6 0.000000124 -0.000000592 -0.000000047 17 6 -0.000000261 0.000001512 0.000000453 18 6 0.000000349 -0.000000888 -0.000001291 19 6 0.000000088 -0.000000347 -0.000000044 20 6 -0.000000344 0.000001786 0.000000436 21 6 0.000000122 -0.000001294 0.000003039 22 6 0.000000437 -0.000002150 -0.000001487 23 6 -0.000000168 0.000000838 0.000000209 24 6 0.000000142 -0.000000350 -0.000001120 25 6 -0.000000219 0.000000253 0.000004039 26 6 0.000000137 -0.000001065 -0.000001322 27 6 -0.000000174 0.000000864 -0.000000649 28 6 0.000000104 -0.000000550 -0.000001010 29 6 -0.000000383 0.000001449 -0.000000610 30 6 -0.000000173 0.000000752 -0.000000785 31 6 0.000000029 0.000001396 -0.000000708 32 1 0.000000239 -0.000001003 -0.000001557 33 1 0.000000144 -0.000001094 0.000001093 34 1 0.000000316 -0.000001856 0.000000757 35 1 -0.000000227 0.000001539 -0.000001853 36 1 -0.000000141 0.000001184 -0.000002112 37 1 -0.000000000 0.000000537 -0.000003093 38 1 -0.000000256 0.000001187 0.000001390 39 1 -0.000000427 0.000002233 0.000000604 40 1 0.000000199 -0.000001085 -0.000000264 41 1 -0.000000516 0.000002710 0.000000653 42 1 0.000000326 -0.000002250 0.000002786 43 1 0.000000602 -0.000002893 -0.000001677 44 1 -0.000000319 0.000000943 0.000004700 45 1 0.000000421 -0.000001989 -0.000001664 46 1 -0.000000232 0.000001407 -0.000000534 47 1 0.000000275 -0.000001010 -0.000001340 48 1 -0.000000411 0.000002417 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004700 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000253 RMS 0.000000035 Search for a local minimum. Step number 163 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 163 Trust test= 0.00D+00 RLast= 9.97D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 ITU= 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 163 162 161 160 159 158 157 156 155 154 RFO step: Lambda=-2.07131439D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825937D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006065 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 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0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000406 0.000006 NO RMS Displacement 0.000061 0.000004 NO Predicted change in Energy=-2.156297D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720593 2.572126 2 9 0 -3.568666 -1.110786 1.745521 3 9 0 -7.012481 -1.111380 -1.421974 4 8 0 -0.870879 0.268614 -1.268142 5 7 0 -2.116370 2.042200 0.709443 6 7 0 1.546300 -1.023606 0.239133 7 7 0 -1.807969 2.736006 -0.408263 8 7 0 -3.470208 3.763720 0.716437 9 7 0 8.641668 0.969553 -1.663915 10 6 0 -1.557700 -0.217220 -0.142856 11 6 0 -0.888940 -1.569581 0.262742 12 6 0 -1.426304 0.804078 1.011938 13 6 0 -3.036611 -0.461812 -0.473750 14 6 0 -0.805622 -2.526573 -0.929579 15 6 0 0.475064 -1.390096 0.874463 16 6 0 -3.968622 -0.892779 0.471574 17 6 0 -3.517900 -0.264001 -1.770258 18 6 0 2.648258 -0.974217 1.063732 19 6 0 -5.305126 -1.117971 0.185338 20 6 0 -4.850774 -0.476842 -2.109088 21 6 0 -3.108910 2.666781 1.363128 22 6 0 2.400799 -1.320543 2.369780 23 6 0 -5.723946 -0.900682 -1.119193 24 6 0 3.942807 -0.566296 0.498534 25 6 0 -2.650062 3.756349 -0.360000 26 6 0 5.123705 -0.597739 1.256077 27 6 0 4.007690 -0.131722 -0.833811 28 6 0 6.332107 -0.203689 0.705798 29 6 0 5.211367 0.264035 -1.395379 30 6 0 6.383508 0.231339 -0.627065 31 6 0 7.628224 0.638192 -1.199041 32 1 0 -1.532968 -2.012618 1.028651 33 1 0 -0.366508 1.026404 1.160725 34 1 0 -1.844479 0.412609 1.939188 35 1 0 -0.148433 -2.116446 -1.697665 36 1 0 -1.795882 -2.689948 -1.362422 37 1 0 -0.407201 -3.492172 -0.607316 38 1 0 -1.058941 1.225534 -1.330619 39 1 0 -2.811909 0.059090 -2.526915 40 1 0 -5.991246 -1.450688 0.954959 41 1 0 -5.211347 -0.319955 -3.119395 42 1 0 -3.524120 2.297225 2.290459 43 1 0 3.083841 -1.358031 3.206306 44 1 0 -2.663313 4.517484 -1.128078 45 1 0 5.106118 -0.939065 2.285853 46 1 0 3.095971 -0.108428 -1.420056 47 1 0 7.239295 -0.232906 1.299852 48 1 0 5.250620 0.599987 -2.426198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617833 4.273519 6.296611 0.000000 5 N 5.082426 3.622698 6.201605 2.933888 0.000000 6 N 2.562503 5.332888 8.718929 3.128014 4.799533 7 N 5.939310 4.747278 6.551102 2.775888 1.351201 8 N 7.163237 4.982922 6.394301 4.786526 2.190105 9 N 9.353917 12.846958 15.793707 9.546544 11.068820 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678915 2.965563 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918367 14 C 3.914630 4.098174 6.385164 2.816373 5.027737 15 C 1.750889 4.145903 7.836749 3.025499 4.303884 16 C 5.228884 1.352935 3.591432 3.737841 3.478724 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255689 9.976343 4.400750 5.650307 19 C 6.534259 2.334420 2.344899 4.868036 4.519904 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965242 3.824606 6.104847 4.205183 1.342587 22 C 1.712817 6.005682 10.150418 5.144296 5.871079 23 C 7.495346 3.591094 1.340295 4.994166 5.001906 24 C 3.980067 7.633720 11.135700 5.195171 6.600179 25 C 7.080890 5.382012 6.622180 4.019267 2.089699 26 C 4.705557 8.721244 12.438761 6.561805 7.725721 27 C 4.975188 8.063045 11.079252 4.914199 6.679198 28 C 6.080283 9.996457 13.543608 7.483483 8.741898 29 C 6.293188 9.425729 12.301013 6.083579 7.828657 30 C 6.768106 10.318732 13.486559 7.282754 8.792803 31 C 8.193123 11.708959 14.746557 8.507416 10.028493 32 H 2.769297 2.339075 6.069832 3.304185 4.108990 33 H 3.283213 3.894019 7.443749 2.593845 2.073045 34 H 3.416215 2.308909 6.350448 3.354936 2.059554 35 H 4.380737 4.956297 6.942717 2.528820 5.192425 36 H 4.784360 3.910988 5.450534 3.101227 5.175767 37 H 3.818523 4.604531 7.068350 3.846453 5.940066 38 H 5.212965 4.606489 6.396417 0.977224 2.438637 39 H 6.468250 4.493885 4.498411 2.322930 3.858822 40 H 6.935516 2.570878 2.609187 5.840919 5.222567 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871166 3.451591 6.129388 4.880430 2.132232 43 H 2.447697 6.815488 11.109344 6.189223 6.696125 44 H 8.014991 6.383937 7.119393 4.613603 3.130920 45 H 4.437183 8.693292 12.674309 7.057894 7.971031 46 H 4.904182 7.446005 10.158086 3.987623 6.027310 47 H 6.780323 10.852711 14.535927 8.521798 9.646407 48 H 7.116508 9.905039 12.422596 6.238883 8.135402 6 7 8 9 10 6 N 0.000000 7 N 5.079855 0.000000 8 N 6.950660 2.254814 0.000000 9 N 7.611735 10.672016 12.655868 0.000000 10 C 3.229705 2.975671 4.499328 10.380229 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574078 2.427959 3.608926 10.418812 1.547212 13 C 4.671926 3.426353 4.411312 11.825714 1.535088 14 C 3.025944 5.382491 7.026890 10.100170 2.552972 15 C 1.298271 4.886956 6.492454 8.871568 2.557872 16 C 5.521369 4.314002 4.689494 12.924706 2.578071 17 C 5.500980 3.711999 4.733758 12.222441 2.548138 18 C 1.377212 5.982515 7.746244 6.865803 4.440607 19 C 6.852288 5.237902 5.242127 14.222889 3.868109 20 C 6.836348 4.740660 5.279386 13.577048 3.844191 21 C 6.045933 2.198878 1.323639 12.252332 3.604400 22 C 2.314735 6.472004 7.940529 7.775839 4.816677 23 C 7.397070 5.391271 5.495955 14.497082 4.333354 24 C 2.453501 6.693198 8.587742 5.395768 5.548767 25 C 6.388771 1.323839 1.353296 11.703401 4.126701 26 C 3.743442 7.869688 9.652403 4.833096 6.836884 27 C 2.829329 6.498218 8.573022 4.834836 5.608769 28 C 4.877908 8.726040 10.574773 3.510856 7.935329 29 C 4.214542 7.507071 9.595692 3.512383 6.900775 30 C 5.071860 8.568636 10.553598 2.592162 7.968591 31 C 6.466817 9.698861 11.688165 1.163175 9.285928 32 H 3.329170 4.968881 6.100529 10.939217 2.143943 33 H 2.951391 2.731716 4.162120 9.440819 2.159829 34 H 4.055895 3.303034 3.920211 11.101884 2.194045 35 H 2.795998 5.287997 7.172059 9.316137 2.830287 36 H 4.063479 5.509224 6.983900 11.064597 2.767392 37 H 3.259825 6.386860 7.986383 10.144231 3.502097 38 H 3.782861 1.921798 4.055494 9.709708 1.934187 39 H 5.274205 3.558435 4.967592 11.522072 2.707974 40 H 7.583496 6.073433 5.796773 15.061150 4.731064 41 H 7.578960 5.317154 5.866991 13.988827 4.713754 42 H 6.398830 3.228127 2.151990 12.861034 4.013759 43 H 3.358569 7.331852 8.682589 7.747653 5.836287 44 H 7.091811 2.103190 2.149762 11.860756 4.960893 45 H 4.107129 8.280640 9.906191 5.634147 7.129247 46 H 2.447844 5.758746 7.916618 5.654756 4.826979 47 H 5.844700 9.673938 11.445823 3.492344 8.914526 48 H 4.843762 7.645804 9.794806 3.495262 7.227358 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570583 3.640904 1.397033 3.630761 4.920000 18 C 3.675298 4.446018 5.911358 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844868 5.827482 20 C 4.745080 4.807136 2.442487 4.685712 6.172533 21 C 4.907736 2.534592 3.628697 6.126383 5.435247 22 C 3.914589 4.583063 6.195846 4.756198 2.439112 23 C 5.072914 5.090939 2.798387 5.183569 6.530078 24 C 4.940441 5.564968 7.047591 5.331958 3.584022 25 C 5.644014 3.477888 4.237363 6.572785 6.146235 26 C 6.171150 6.702784 8.342753 6.607148 4.731101 27 C 5.219851 5.814706 7.061217 5.377030 4.120819 28 C 7.362437 7.829575 9.446208 7.682280 5.978374 29 C 6.582192 7.081349 8.330990 6.648956 5.506441 30 C 7.544770 8.000470 9.446830 7.705918 6.308197 31 C 8.919258 9.322040 10.745919 9.012109 7.718878 32 H 1.094381 2.818764 2.631188 2.151243 2.107961 33 H 2.796148 1.093038 3.466373 4.145580 2.574812 34 H 2.766334 1.089913 2.829851 4.236489 3.124686 35 H 2.165782 4.183822 3.546457 1.090898 2.744481 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164585 4.703012 4.014315 1.093149 2.718968 38 H 3.221858 2.408351 2.737251 3.781972 3.749277 39 H 3.759331 3.872776 2.130098 3.641748 4.947091 40 H 5.150420 5.091749 3.427674 5.621362 6.467095 41 H 5.628821 5.714711 3.427687 5.392112 7.030745 42 H 5.099804 2.874880 3.935836 6.405303 5.620930 43 H 4.948970 5.461811 7.197636 5.796461 3.499177 44 H 6.491159 4.460857 5.035960 7.287603 6.982770 45 H 6.358557 6.879967 8.610878 6.914322 4.862315 46 H 4.565774 5.215192 6.215218 4.616321 3.711690 47 H 8.302439 8.732173 10.430355 8.657480 6.875672 48 H 7.044972 7.512906 8.580075 6.978060 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643824 6.823299 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768877 4.309856 6.818467 4.531545 4.997273 22 C 6.660007 7.299808 1.373659 8.012123 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918209 7.803906 1.470273 9.269666 9.172501 25 C 4.903520 4.348009 7.244133 5.577254 5.081570 26 C 9.130877 9.162282 2.511288 10.496554 10.527544 27 C 8.118177 7.584782 2.481636 9.420186 8.956440 28 C 10.326409 10.156629 3.780551 11.684690 11.534948 29 C 9.439064 8.753254 3.761651 10.724050 10.114592 30 C 10.470780 9.979485 4.273669 11.794270 11.353722 31 C 11.816162 11.197157 5.702636 13.125249 12.561723 32 H 2.738026 3.851170 4.308382 3.967461 4.817868 33 H 4.139253 4.493003 3.619490 5.471716 5.749788 34 H 2.893080 4.125303 4.782719 4.170701 5.120299 35 H 4.560352 3.845794 4.092858 5.579798 4.996958 36 H 3.363653 3.002814 5.346059 4.145053 3.845480 37 H 4.539226 4.631412 4.297479 5.500437 5.576099 38 H 4.025095 2.908346 4.931039 5.081361 4.228723 39 H 3.351861 1.084131 6.616184 3.867547 2.149133 40 H 2.153121 3.866843 8.653317 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698925 4.800973 7.092633 4.389429 5.367632 43 H 7.578421 8.339429 2.219835 8.919566 9.591039 44 H 5.790826 4.899522 7.948308 6.361022 5.539915 45 H 9.254440 9.554131 2.745157 10.622531 10.893523 46 H 7.355402 6.624962 2.668190 8.612485 7.985064 47 H 11.257837 11.186768 4.656491 12.624896 12.563843 48 H 9.778541 8.835365 4.629256 11.008873 10.163577 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072191 8.852158 0.000000 24 C 7.805576 2.539338 9.806884 0.000000 25 C 2.089705 7.664054 5.631437 7.930212 0.000000 26 C 8.856890 3.029356 11.108790 1.403345 9.055453 27 C 7.956390 3.776028 9.766139 1.402929 7.724458 28 C 9.889614 4.412638 12.213304 2.425529 9.874066 29 C 9.088980 4.958487 11.000633 2.426025 8.664314 30 C 9.999912 5.220286 12.170214 2.803607 9.700639 31 C 11.223455 6.625640 13.440795 4.232594 10.773582 32 H 4.948963 4.213326 4.838795 5.688320 6.037982 33 H 3.201963 3.824652 6.133011 4.641701 3.870378 34 H 2.648003 4.605607 5.111623 6.043709 4.137128 35 H 6.404072 4.865815 5.735770 4.895356 6.522057 36 H 6.152008 5.780721 4.323230 6.395750 6.579455 37 H 7.008179 4.632919 5.936802 5.357819 7.591617 38 H 3.679108 5.669679 5.131059 5.619069 3.143055 39 H 4.692621 7.283772 3.373841 7.427695 4.288524 40 H 5.042620 8.511467 2.162420 9.983781 6.325019 41 H 5.782201 9.438061 2.144950 9.846250 5.548937 42 H 1.081164 6.942565 5.166389 8.195471 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470718 44 H 3.135245 8.483089 6.222868 8.493027 1.081409 45 H 9.018882 2.733371 11.352801 2.164892 9.444881 46 H 7.344960 4.039226 8.860537 2.146571 7.005506 47 H 10.746978 5.073337 13.203913 3.408825 10.792064 48 H 9.408102 5.900112 11.153537 3.409494 8.755146 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718568 3.719467 2.452977 2.453516 1.428988 32 H 6.809177 6.140474 8.076871 7.519649 8.393290 33 H 5.726200 4.945001 6.825799 6.182844 7.027876 34 H 7.074110 6.498746 8.292022 7.805535 8.620805 35 H 6.231091 4.686014 7.171657 5.872438 7.023142 36 H 7.688600 6.364385 8.747755 7.604515 8.716483 37 H 6.514667 5.552943 7.612927 6.804296 7.744588 38 H 6.945533 5.268748 7.798542 6.343929 7.541449 39 H 8.815692 7.029220 9.702191 8.105266 9.391208 40 H 11.151696 10.242953 12.388790 11.574234 12.588349 41 H 11.226541 9.499998 12.161289 10.580465 11.872501 42 H 9.177998 8.508173 10.291303 9.696803 10.532850 43 H 2.922752 4.322022 4.258670 5.322872 5.301757 44 H 9.617034 8.136583 10.323281 8.953986 10.023323 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147264 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344756 3.257871 0.000000 34 H 9.981557 2.609184 1.779648 0.000000 35 H 8.265171 3.059496 4.253876 4.743353 0.000000 36 H 9.995849 2.499026 4.713879 4.530877 1.776339 37 H 9.054176 2.476453 4.852335 4.878295 1.774386 38 H 8.707992 4.034412 2.593436 3.459704 3.483185 39 H 10.540161 4.309259 4.529279 4.583336 3.537615 40 H 13.946079 4.494156 6.149471 4.651479 6.451210 41 H 13.017695 5.796712 6.603376 6.120597 5.557139 42 H 11.802703 4.912392 3.586335 2.548796 6.839656 43 H 6.636521 5.146415 4.666352 5.387866 5.922138 44 H 10.998622 6.969318 4.764616 5.189278 7.117449 45 H 4.581840 6.841822 5.922720 7.089288 6.698130 46 H 4.598653 5.572179 4.465091 5.997003 3.825619 47 H 2.674798 8.955083 7.710607 9.129096 8.192152 48 H 2.675887 8.048525 6.678322 8.332595 6.087655 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817124 0.000000 39 H 3.153659 4.698824 2.421696 0.000000 40 H 4.950464 6.147351 6.059180 4.950865 0.000000 41 H 4.513227 6.281188 4.778152 2.500402 4.299670 42 H 6.418897 7.185360 4.509749 5.359439 4.681573 43 H 6.816082 5.593357 6.664918 8.344934 9.350634 44 H 7.263225 8.337615 3.667692 4.675051 7.143757 45 H 8.000819 6.729447 7.468086 9.319560 11.188589 46 H 5.531527 4.937862 4.364716 6.013006 9.487880 47 H 9.734433 8.528130 8.826502 10.759001 13.290943 48 H 7.849108 7.215611 6.434452 8.081281 11.917091 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483427 7.606894 0.000000 44 H 5.818818 4.166165 9.291843 0.000000 45 H 11.664051 9.217082 2.261054 10.089247 0.000000 46 H 8.481982 7.961199 4.792169 7.392811 4.297024 47 H 13.211957 11.101080 4.708319 11.248231 2.453835 48 H 10.525188 10.105620 6.344593 8.925371 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481268 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740323 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801303300 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 3516. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2523 972. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 3318 2939. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000526 -0.000002477 -0.000001365 2 9 0.000000344 -0.000001774 -0.000000225 3 9 -0.000000157 0.000001078 0.000000228 4 8 -0.000000105 0.000001087 0.000000430 5 7 0.000000039 -0.000000748 0.000002276 6 7 0.000000402 -0.000000205 -0.000001185 7 7 -0.000000077 0.000000359 0.000002990 8 7 -0.000000090 -0.000000783 0.000004180 9 7 -0.000000370 0.000001770 -0.000000434 10 6 -0.000000063 0.000000109 0.000000152 11 6 -0.000000111 -0.000000320 -0.000001384 12 6 0.000000100 -0.000001012 0.000001078 13 6 -0.000000029 0.000000302 0.000000099 14 6 -0.000000103 0.000000790 -0.000002187 15 6 0.000000389 -0.000000656 -0.000001255 16 6 0.000000030 -0.000000544 -0.000000130 17 6 -0.000000340 0.000001506 0.000000383 18 6 -0.000000182 -0.000000965 -0.000001208 19 6 0.000000045 -0.000000369 -0.000000083 20 6 -0.000000331 0.000001790 0.000000497 21 6 0.000000187 -0.000001334 0.000003028 22 6 0.000000431 -0.000002114 -0.000001648 23 6 -0.000000136 0.000000873 0.000000198 24 6 0.000000031 -0.000000382 -0.000000998 25 6 -0.000000165 0.000000116 0.000004027 26 6 0.000000494 -0.000000959 -0.000001305 27 6 -0.000000089 0.000000937 -0.000001004 28 6 0.000000080 -0.000000403 -0.000001354 29 6 -0.000000021 0.000001399 -0.000000420 30 6 -0.000000058 0.000000783 -0.000000755 31 6 -0.000000458 0.000001222 -0.000000524 32 1 0.000000251 -0.000001041 -0.000001443 33 1 0.000000219 -0.000001141 0.000001087 34 1 0.000000289 -0.000001866 0.000000820 35 1 -0.000000197 0.000001571 -0.000001859 36 1 -0.000000142 0.000001200 -0.000002087 37 1 0.000000010 0.000000514 -0.000003066 38 1 -0.000000307 0.000001243 0.000001337 39 1 -0.000000416 0.000002243 0.000000614 40 1 0.000000218 -0.000001095 -0.000000230 41 1 -0.000000512 0.000002713 0.000000653 42 1 0.000000323 -0.000002203 0.000002792 43 1 0.000000529 -0.000002903 -0.000001742 44 1 -0.000000343 0.000000934 0.000004750 45 1 0.000000406 -0.000001978 -0.000001607 46 1 -0.000000227 0.000001371 -0.000000530 47 1 0.000000152 -0.000001006 -0.000001338 48 1 -0.000000467 0.000002367 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004750 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000342 RMS 0.000000061 Search for a local minimum. Step number 164 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 164 DE= -1.32D-11 DEPred=-2.16D-11 R= 6.12D-01 Trust test= 6.12D-01 RLast= 1.92D-04 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 ITU= 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 164 163 162 161 160 159 158 157 156 155 RFO step: Lambda=-4.75971874D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43104 0.56896 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003459 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 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0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70040 -0.00000 -0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 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0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 -0.00001 -0.00000 -0.00001 -3.13585 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 0.00000 -0.00000 0.00000 -0.00000 0.00166 D89 -3.05094 -0.00000 -0.00005 0.00000 -0.00005 -3.05099 D90 0.09125 -0.00000 -0.00005 0.00000 -0.00005 0.09120 D91 0.09490 -0.00000 -0.00005 0.00000 -0.00005 0.09485 D92 -3.04609 -0.00000 -0.00006 -0.00000 -0.00006 -3.04614 D93 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13678 -0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 -0.00001 -0.00000 -0.00001 0.01185 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00001 0.00000 -0.00001 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 -0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000035 0.000004 NO Predicted change in Energy=-2.593731D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720588 2.572121 2 9 0 -3.568667 -1.110796 1.745514 3 9 0 -7.012478 -1.111378 -1.421984 4 8 0 -0.870880 0.268631 -1.268136 5 7 0 -2.116380 2.042198 0.709461 6 7 0 1.546304 -1.023603 0.239128 7 7 0 -1.807981 2.736014 -0.408240 8 7 0 -3.470228 3.763710 0.716465 9 7 0 8.641680 0.969519 -1.663924 10 6 0 -1.557701 -0.217213 -0.142855 11 6 0 -0.888937 -1.569576 0.262735 12 6 0 -1.426309 0.804077 1.011948 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805617 -2.526560 -0.929593 15 6 0 0.475066 -1.390091 0.874457 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517898 -0.263988 -1.770259 18 6 0 2.648260 -0.974212 1.063729 19 6 0 -5.305125 -1.117976 0.185329 20 6 0 -4.850772 -0.476830 -2.109092 21 6 0 -3.108924 2.666768 1.363149 22 6 0 2.400799 -1.320537 2.369777 23 6 0 -5.723944 -0.900679 -1.119201 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650081 3.756351 -0.359970 26 6 0 5.123698 -0.597681 1.256093 27 6 0 4.007706 -0.131786 -0.833834 28 6 0 6.332101 -0.203640 0.705813 29 6 0 5.211386 0.263963 -1.395403 30 6 0 6.383515 0.231322 -0.627072 31 6 0 7.628234 0.638165 -1.199049 32 1 0 -1.532964 -2.012619 1.028641 33 1 0 -0.366514 1.026405 1.160736 34 1 0 -1.844483 0.412600 1.939194 35 1 0 -0.148429 -2.116426 -1.697676 36 1 0 -1.795877 -2.689934 -1.362437 37 1 0 -0.407194 -3.492160 -0.607336 38 1 0 -1.058946 1.225550 -1.330608 39 1 0 -2.811908 0.059109 -2.526913 40 1 0 -5.991245 -1.450700 0.954947 41 1 0 -5.211344 -0.319938 -3.119399 42 1 0 -3.524133 2.297204 2.290478 43 1 0 3.083840 -1.358031 3.206303 44 1 0 -2.663335 4.517492 -1.128043 45 1 0 5.106101 -0.938952 2.285888 46 1 0 3.095995 -0.108533 -1.420094 47 1 0 7.239281 -0.232813 1.299882 48 1 0 5.250649 0.599864 -2.426239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082418 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718930 3.128017 4.799541 7 N 5.939303 4.747275 6.551098 2.775889 1.351201 8 N 7.163228 4.982915 6.394293 4.786527 2.190105 9 N 9.353918 12.846966 15.793711 9.546553 11.068850 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098174 6.385163 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025498 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255691 9.976344 4.400750 5.650312 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824600 6.104842 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144293 5.871076 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633724 11.135701 5.195174 6.600191 25 C 7.080882 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721240 12.438759 6.561798 7.725703 27 C 4.975189 8.063059 11.079259 4.914219 6.679251 28 C 6.080284 9.996455 13.543607 7.483479 8.741890 29 C 6.293190 9.425744 12.301020 6.083598 7.828711 30 C 6.768107 10.318739 13.486562 7.282761 8.792827 31 C 8.193124 11.708967 14.746560 8.507424 10.028520 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283205 3.894018 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956297 6.942715 2.528821 5.192427 36 H 4.784363 3.910987 5.450532 3.101228 5.175766 37 H 3.818530 4.604531 7.068348 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451584 6.129385 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189220 6.696123 44 H 8.014983 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693281 12.674305 7.057878 7.970985 46 H 4.904184 7.446027 10.158097 3.987661 6.027396 47 H 6.780323 10.852704 14.535923 8.521788 9.646381 48 H 7.116509 9.905060 12.422606 6.238912 8.135481 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611735 10.672050 12.655911 0.000000 10 C 3.229709 2.975671 4.499327 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418831 1.547212 13 C 4.671929 3.426351 4.411308 11.825721 1.535088 14 C 3.025941 5.382492 7.026888 10.100160 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521372 4.313999 4.689487 12.924713 2.578071 17 C 5.500981 3.711998 4.733754 12.222446 2.548138 18 C 1.377212 5.982521 7.746251 6.865803 4.440608 19 C 6.852290 5.237898 5.242119 14.222895 3.868109 20 C 6.836349 4.740658 5.279380 13.577052 3.844191 21 C 6.045942 2.198878 1.323639 12.252368 3.604399 22 C 2.314734 6.472002 7.940527 7.775841 4.816675 23 C 7.397072 5.391268 5.495946 14.497086 4.333354 24 C 2.453501 6.693212 8.587758 5.395768 5.548772 25 C 6.388781 1.323839 1.353296 11.703443 4.126699 26 C 3.743444 7.869669 9.652383 4.833096 6.836878 27 C 2.829327 6.498278 8.573087 4.834835 5.608788 28 C 4.877909 8.726031 10.574765 3.510856 7.935326 29 C 4.214540 7.507132 9.595762 3.512382 6.900793 30 C 5.071859 8.568663 10.553631 2.592162 7.968599 31 C 6.466816 9.698892 11.688203 1.163175 9.285937 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440841 2.159829 34 H 4.055901 3.303034 3.920211 11.101902 2.194045 35 H 2.795996 5.287999 7.172059 9.316126 2.830288 36 H 4.063477 5.509224 6.983896 11.064587 2.767391 37 H 3.259820 6.386861 7.986381 10.144214 3.502097 38 H 3.782868 1.921801 4.055496 9.709727 1.934187 39 H 5.274207 3.558436 4.967591 11.522077 2.707974 40 H 7.583498 6.073429 5.796763 15.061156 4.731064 41 H 7.578961 5.317152 5.866985 13.988830 4.713754 42 H 6.398838 3.228127 2.151990 12.861067 4.013758 43 H 3.358569 7.331851 8.682588 7.747656 5.836285 44 H 7.091822 2.103190 2.149762 11.860802 4.960892 45 H 4.107134 8.280594 9.906137 5.634145 7.129232 46 H 2.447839 5.758844 7.916719 5.654756 4.827011 47 H 5.844702 9.673912 11.445793 3.492344 8.914518 48 H 4.843759 7.645895 9.794907 3.495262 7.227384 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489543 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446021 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628694 6.126381 5.435247 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090938 2.798387 5.183568 6.530078 24 C 4.940441 5.564976 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702769 8.342749 6.607161 4.731103 27 C 5.219849 5.814746 7.061231 5.377006 4.120818 28 C 7.362438 7.829568 9.446205 7.682287 5.978375 29 C 6.582190 7.081387 8.331004 6.648934 5.506440 30 C 7.544770 8.000486 9.446836 7.705911 6.308196 31 C 8.919257 9.322059 10.745925 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124686 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982772 45 H 6.358563 6.879931 8.610867 6.914349 4.862319 46 H 4.565769 5.215258 6.215241 4.616278 3.711687 47 H 8.302442 8.732153 10.430349 8.657495 6.875673 48 H 7.044967 7.512961 8.580095 6.978025 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823300 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768872 4.309854 6.818472 4.531539 4.997269 22 C 6.660007 7.299806 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269669 9.172503 25 C 4.903514 4.348006 7.244140 5.577247 5.081564 26 C 9.130873 9.162278 2.511289 10.496551 10.527541 27 C 8.118190 7.584793 2.481637 9.420196 8.956449 28 C 10.326407 10.156627 3.780551 11.684689 11.534946 29 C 9.439077 8.753265 3.761651 10.724060 10.114600 30 C 10.470786 9.979489 4.273669 11.794275 11.353725 31 C 11.816168 11.197162 5.702637 13.125255 12.561727 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619495 5.471715 5.749788 34 H 2.893081 4.125304 4.782722 4.170701 5.120301 35 H 4.560351 3.845792 4.092857 5.579797 4.996956 36 H 3.363651 3.002813 5.346058 4.145051 3.845478 37 H 4.539226 4.631411 4.297478 5.500436 5.576098 38 H 4.025094 2.908344 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698920 4.800972 7.092638 4.389423 5.367629 43 H 7.578420 8.339427 2.219836 8.919565 9.591037 44 H 5.790819 4.899517 7.948315 6.361014 5.539909 45 H 9.254431 9.554123 2.745159 10.622524 10.893517 46 H 7.355423 6.624981 2.668190 8.612501 7.985078 47 H 11.257831 11.186762 4.656492 12.624891 12.563838 48 H 9.778560 8.835382 4.629256 11.008888 10.163590 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072186 8.852157 0.000000 24 C 7.805590 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631430 7.930228 0.000000 26 C 8.856870 3.029355 11.108788 1.403345 9.055434 27 C 7.956448 3.776031 9.766148 1.402929 7.724525 28 C 9.889605 4.412638 12.213303 2.425529 9.874058 29 C 9.089039 4.958490 11.000641 2.426026 8.664384 30 C 9.999939 5.220287 12.170217 2.803607 9.700672 31 C 11.223487 6.625641 13.440799 4.232594 10.773620 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824649 6.133011 4.641712 3.870379 34 H 2.648002 4.605603 5.111624 6.043717 4.137127 35 H 6.404072 4.865817 5.735769 4.895353 6.522058 36 H 6.152005 5.780723 4.323228 6.395748 6.579452 37 H 7.008178 4.632922 5.936801 5.357814 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692621 7.283770 3.373841 7.427696 4.288523 40 H 5.042613 8.511467 2.162420 9.983784 6.325011 41 H 5.782198 9.438059 2.144950 9.846251 5.548932 42 H 1.081164 6.942561 5.166385 8.195483 3.149278 43 H 7.612263 1.080614 9.823248 2.949017 8.470718 44 H 3.135245 8.483087 6.222860 8.493044 1.081409 45 H 9.018831 2.733369 11.352796 2.164893 9.444829 46 H 7.345050 4.039229 8.860551 2.146571 7.005611 47 H 10.746950 5.073336 13.203909 3.408825 10.792035 48 H 9.408188 5.900115 11.153549 3.409494 8.755250 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726183 4.945050 6.825790 6.182890 7.027895 34 H 7.074096 6.498781 8.292015 7.805569 8.620820 35 H 6.231104 4.685988 7.171665 5.872413 7.023134 36 H 7.688611 6.364363 8.747763 7.604494 8.716476 37 H 6.514687 5.552906 7.612938 6.804260 7.744575 38 H 6.945522 5.268786 7.798537 6.343966 7.541465 39 H 8.815688 7.029231 9.702188 8.105277 9.391212 40 H 11.151694 10.242963 12.388788 11.574245 12.588354 41 H 11.226538 9.500005 12.161287 10.580472 11.872504 42 H 9.177978 8.508226 10.291294 9.696859 10.532875 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617015 8.136653 10.323274 8.954061 10.023359 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344777 3.257870 0.000000 34 H 9.981574 2.609183 1.779648 0.000000 35 H 8.265161 3.059497 4.253877 4.743353 0.000000 36 H 9.995840 2.499027 4.713879 4.530877 1.776339 37 H 9.054160 2.476453 4.852336 4.878295 1.774386 38 H 8.708010 4.034412 2.593437 3.459705 3.483186 39 H 10.540165 4.309260 4.529279 4.583338 3.537613 40 H 13.946084 4.494157 6.149471 4.651480 6.451209 41 H 13.017698 5.796713 6.603376 6.120599 5.557137 42 H 11.802733 4.912388 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666350 5.387863 5.922140 44 H 10.998664 6.969316 4.764617 5.189277 7.117451 45 H 4.581839 6.841828 5.922678 7.089253 6.698158 46 H 4.598653 5.572172 4.465169 5.997059 3.825569 47 H 2.674798 8.955086 7.710584 9.129077 8.192168 48 H 2.675887 8.048519 6.678386 8.332644 6.087617 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950462 6.147350 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359439 4.681566 43 H 6.816083 5.593359 6.664918 8.344932 9.350634 44 H 7.263222 8.337615 3.667693 4.675049 7.143748 45 H 8.000845 6.729490 7.468060 9.319552 11.188582 46 H 5.531489 4.937797 4.364782 6.013025 9.487895 47 H 9.734448 8.528154 8.826487 10.758995 13.290938 48 H 7.849074 7.215557 6.434507 8.081297 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606891 0.000000 44 H 5.818812 4.166165 9.291843 0.000000 45 H 11.664046 9.217031 2.261046 10.089194 0.000000 46 H 8.481994 7.961282 4.792174 7.392921 4.297025 47 H 13.211953 11.101052 4.708317 11.248201 2.453834 48 H 10.525198 10.105700 6.344599 8.925483 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798233091 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1086. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3640 842. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1086. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000476 -0.000002371 -0.000001625 2 9 0.000000326 -0.000001743 -0.000000362 3 9 -0.000000197 0.000001085 0.000000226 4 8 -0.000000216 0.000001139 0.000000472 5 7 0.000000162 -0.000000786 0.000002254 6 7 0.000000104 -0.000000191 -0.000001073 7 7 -0.000000204 0.000000297 0.000002982 8 7 0.000000009 -0.000000708 0.000004057 9 7 -0.000000233 0.000001817 -0.000000503 10 6 0.000000004 0.000000072 0.000000149 11 6 0.000000085 -0.000000288 -0.000001202 12 6 0.000000137 -0.000000979 0.000001067 13 6 -0.000000054 0.000000323 0.000000183 14 6 -0.000000081 0.000000812 -0.000002111 15 6 0.000000154 -0.000000827 -0.000001328 16 6 0.000000109 -0.000000586 -0.000000043 17 6 -0.000000311 0.000001517 0.000000390 18 6 0.000000261 -0.000000912 -0.000001247 19 6 0.000000055 -0.000000351 -0.000000081 20 6 -0.000000344 0.000001784 0.000000456 21 6 0.000000154 -0.000001387 0.000003066 22 6 0.000000457 -0.000002132 -0.000001614 23 6 -0.000000156 0.000000844 0.000000207 24 6 0.000000077 -0.000000362 -0.000001123 25 6 -0.000000196 0.000000226 0.000004053 26 6 0.000000187 -0.000001034 -0.000001364 27 6 -0.000000118 0.000000875 -0.000000660 28 6 0.000000139 -0.000000485 -0.000001185 29 6 -0.000000262 0.000001437 -0.000000528 30 6 -0.000000059 0.000000773 -0.000000796 31 6 -0.000000366 0.000001272 -0.000000538 32 1 0.000000233 -0.000001016 -0.000001529 33 1 0.000000152 -0.000001112 0.000001091 34 1 0.000000309 -0.000001877 0.000000782 35 1 -0.000000210 0.000001555 -0.000001865 36 1 -0.000000152 0.000001187 -0.000002112 37 1 0.000000007 0.000000530 -0.000003087 38 1 -0.000000265 0.000001170 0.000001397 39 1 -0.000000419 0.000002236 0.000000608 40 1 0.000000210 -0.000001086 -0.000000253 41 1 -0.000000508 0.000002710 0.000000665 42 1 0.000000294 -0.000002265 0.000002849 43 1 0.000000576 -0.000002894 -0.000001696 44 1 -0.000000328 0.000000934 0.000004728 45 1 0.000000420 -0.000001990 -0.000001643 46 1 -0.000000218 0.000001403 -0.000000531 47 1 0.000000223 -0.000001012 -0.000001348 48 1 -0.000000427 0.000002398 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004728 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000088 RMS 0.000000022 Search for a local minimum. Step number 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= 1.82D-12 DEPred=-2.59D-11 R=-7.01D-02 Trust test=-7.01D-02 RLast= 1.09D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 165 164 163 162 161 160 159 158 157 156 RFO step: Lambda=-7.76414238D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.66639 0.33361 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001041 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89987 -0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 0.00000 0.00000 1.89117 A36 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0.00000 0.00000 1.92778 A55 2.14421 0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 -0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 0.00000 2.07222 A66 2.00281 0.00000 -0.00000 0.00000 -0.00000 2.00281 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 -0.00000 0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 -0.00000 -0.00000 -0.00000 2.10997 A73 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-4.083880D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572124 2 9 0 -3.568668 -1.110794 1.745515 3 9 0 -7.012476 -1.111383 -1.421986 4 8 0 -0.870879 0.268630 -1.268136 5 7 0 -2.116381 2.042199 0.709458 6 7 0 1.546304 -1.023602 0.239130 7 7 0 -1.807981 2.736014 -0.408243 8 7 0 -3.470231 3.763710 0.716458 9 7 0 8.641679 0.969519 -1.663925 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262738 12 6 0 -1.426310 0.804079 1.011947 13 6 0 -3.036611 -0.461808 -0.473751 14 6 0 -0.805617 -2.526561 -0.929588 15 6 0 0.475066 -1.390089 0.874460 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517897 -0.263991 -1.770260 18 6 0 2.648261 -0.974211 1.063730 19 6 0 -5.305125 -1.117977 0.185329 20 6 0 -4.850770 -0.476835 -2.109093 21 6 0 -3.108926 2.666770 1.363144 22 6 0 2.400800 -1.320533 2.369779 23 6 0 -5.723943 -0.900682 -1.119202 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650081 3.756351 -0.359976 26 6 0 5.123702 -0.597700 1.256087 27 6 0 4.007703 -0.131767 -0.833828 28 6 0 6.332105 -0.203660 0.705806 29 6 0 5.211382 0.263982 -1.395397 30 6 0 6.383515 0.231322 -0.627072 31 6 0 7.628234 0.638165 -1.199050 32 1 0 -1.532964 -2.012616 1.028645 33 1 0 -0.366515 1.026408 1.160736 34 1 0 -1.844484 0.412603 1.939194 35 1 0 -0.148429 -2.116428 -1.697672 36 1 0 -1.795877 -2.689936 -1.362431 37 1 0 -0.407193 -3.492160 -0.607329 38 1 0 -1.058946 1.225549 -1.330609 39 1 0 -2.811906 0.059106 -2.526914 40 1 0 -5.991245 -1.450700 0.954947 41 1 0 -5.211342 -0.319944 -3.119400 42 1 0 -3.524137 2.297207 2.290473 43 1 0 3.083841 -1.358023 3.206305 44 1 0 -2.663335 4.517490 -1.128050 45 1 0 5.106108 -0.938988 2.285876 46 1 0 3.095989 -0.108500 -1.420083 47 1 0 7.239288 -0.232848 1.299870 48 1 0 5.250642 0.599898 -2.426228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082418 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939302 4.747275 6.551099 2.775889 1.351201 8 N 7.163229 4.982915 6.394293 4.786526 2.190105 9 N 9.353917 12.846967 15.793710 9.546552 11.068850 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737842 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965234 3.824600 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195173 6.600193 25 C 7.080882 5.382007 6.622174 4.019268 2.089699 26 C 4.705557 8.721244 12.438760 6.561800 7.725715 27 C 4.975189 8.063058 11.079256 4.914214 6.679241 28 C 6.080283 9.996459 13.543608 7.483481 8.741900 29 C 6.293189 9.425742 12.301018 6.083594 7.828702 30 C 6.768107 10.318740 13.486561 7.282760 8.792828 31 C 8.193124 11.708968 14.746559 8.507423 10.028521 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894019 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528821 5.192427 36 H 4.784363 3.910986 5.450531 3.101229 5.175766 37 H 3.818531 4.604531 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871157 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189219 6.696123 44 H 8.014983 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693287 12.674306 7.057883 7.971005 46 H 4.904183 7.446023 10.158093 3.987650 6.027375 47 H 6.780323 10.852709 14.535925 8.521792 9.646397 48 H 7.116509 9.905056 12.422603 6.238905 8.135465 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672050 12.655912 0.000000 10 C 3.229709 2.975671 4.499326 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418832 1.547212 13 C 4.671929 3.426352 4.411307 11.825720 1.535088 14 C 3.025941 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.314000 4.689486 12.924713 2.578071 17 C 5.500981 3.711998 4.733753 12.222444 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242119 14.222894 3.868109 20 C 6.836349 4.740659 5.279380 13.577051 3.844191 21 C 6.045943 2.198878 1.323639 12.252369 3.604398 22 C 2.314734 6.472002 7.940529 7.775840 4.816675 23 C 7.397071 5.391268 5.495946 14.497085 4.333354 24 C 2.453501 6.693213 8.587761 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703443 4.126699 26 C 3.743444 7.869681 9.652398 4.833095 6.836881 27 C 2.829327 6.498267 8.573075 4.834835 5.608785 28 C 4.877908 8.726041 10.574778 3.510856 7.935329 29 C 4.214540 7.507122 9.595751 3.512382 6.900790 30 C 5.071859 8.568663 10.553632 2.592162 7.968599 31 C 6.466816 9.698892 11.688204 1.163175 9.285937 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440843 2.159829 34 H 4.055903 3.303034 3.920211 11.101903 2.194045 35 H 2.795996 5.287999 7.172059 9.316126 2.830288 36 H 4.063476 5.509224 6.983895 11.064587 2.767392 37 H 3.259819 6.386861 7.986380 10.144213 3.502097 38 H 3.782867 1.921800 4.055495 9.709726 1.934187 39 H 5.274206 3.558436 4.967590 11.522075 2.707974 40 H 7.583498 6.073430 5.796763 15.061156 4.731064 41 H 7.578960 5.317153 5.866985 13.988828 4.713754 42 H 6.398839 3.228127 2.151990 12.861069 4.013758 43 H 3.358569 7.331850 8.682589 7.747655 5.836285 44 H 7.091822 2.103190 2.149761 11.860802 4.960892 45 H 4.107132 8.280613 9.906161 5.634146 7.129238 46 H 2.447840 5.758820 7.916695 5.654756 4.827004 47 H 5.844701 9.673927 11.445813 3.492344 8.914522 48 H 4.843760 7.645876 9.794887 3.495262 7.227379 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583061 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702779 8.342752 6.607155 4.731102 27 C 5.219850 5.814739 7.061227 5.377012 4.120818 28 C 7.362437 7.829576 9.446207 7.682282 5.978374 29 C 6.582191 7.081382 8.331001 6.648938 5.506440 30 C 7.544770 8.000488 9.446836 7.705910 6.308196 31 C 8.919257 9.322060 10.745925 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358560 6.879946 8.610872 6.914339 4.862318 46 H 4.565771 5.215243 6.215235 4.616290 3.711689 47 H 8.302441 8.732165 10.430352 8.657488 6.875673 48 H 7.044969 7.512951 8.580090 6.978033 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269669 9.172502 25 C 4.903514 4.348006 7.244141 5.577247 5.081564 26 C 9.130876 9.162280 2.511288 10.496554 10.527542 27 C 8.118187 7.584790 2.481637 9.420194 8.956445 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439075 8.753262 3.761651 10.724058 10.114597 30 C 10.470786 9.979488 4.273669 11.794275 11.353724 31 C 11.816168 11.197160 5.702636 13.125255 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125304 4.782724 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790820 4.899518 7.948316 6.361015 5.539909 45 H 9.254435 9.554126 2.745158 10.622528 10.893519 46 H 7.355418 6.624975 2.668190 8.612497 7.985073 47 H 11.257835 11.186764 4.656491 12.624894 12.563840 48 H 9.778556 8.835377 4.629256 11.008885 10.163585 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805592 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631430 7.930229 0.000000 26 C 8.856884 3.029355 11.108789 1.403345 9.055448 27 C 7.956438 3.776030 9.766145 1.402929 7.724512 28 C 9.889618 4.412638 12.213304 2.425529 9.874070 29 C 9.089030 4.958489 11.000639 2.426025 8.664372 30 C 9.999941 5.220287 12.170216 2.803607 9.700672 31 C 11.223488 6.625640 13.440798 4.232594 10.773620 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641714 3.870379 34 H 2.648002 4.605605 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522057 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283770 3.373841 7.427695 4.288523 40 H 5.042613 8.511469 2.162420 9.983785 6.325012 41 H 5.782198 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942564 5.166384 8.195487 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483088 6.222860 8.493045 1.081409 45 H 9.018854 2.733370 11.352798 2.164892 9.444852 46 H 7.345029 4.039228 8.860546 2.146571 7.005585 47 H 10.746968 5.073336 13.203911 3.408825 10.792054 48 H 9.408171 5.900114 11.153545 3.409494 8.755229 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076872 7.519646 8.393289 33 H 5.726194 4.945041 6.825800 6.182883 7.027896 34 H 7.074105 6.498776 8.292023 7.805565 8.620822 35 H 6.231099 4.685994 7.171661 5.872418 7.023134 36 H 7.688606 6.364369 8.747758 7.604498 8.716476 37 H 6.514677 5.552914 7.612930 6.804266 7.744574 38 H 6.945528 5.268778 7.798542 6.343959 7.541464 39 H 8.815688 7.029227 9.702189 8.105273 9.391210 40 H 11.151696 10.242961 12.388791 11.574243 12.588355 41 H 11.226538 9.500002 12.161287 10.580469 11.872502 42 H 9.177993 8.508218 10.291307 9.696851 10.532878 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617028 8.136639 10.323286 8.954048 10.023359 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344779 3.257870 0.000000 34 H 9.981575 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499026 4.713879 4.530876 1.776339 37 H 9.054160 2.476453 4.852336 4.878295 1.774386 38 H 8.708009 4.034412 2.593437 3.459705 3.483186 39 H 10.540164 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451208 41 H 13.017696 5.796713 6.603376 6.120599 5.557135 42 H 11.802735 4.912388 3.586336 2.548796 6.839655 43 H 6.636522 5.146414 4.666350 5.387864 5.922140 44 H 10.998663 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841826 5.922696 7.089268 6.698148 46 H 4.598653 5.572175 4.465151 5.997046 3.825582 47 H 2.674798 8.955084 7.710598 9.129089 8.192161 48 H 2.675887 8.048521 6.678374 8.332635 6.087626 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593359 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000835 6.729473 7.468070 9.319554 11.188586 46 H 5.531500 4.937814 4.364765 6.013018 9.487892 47 H 9.734441 8.528142 8.826496 10.758997 13.290942 48 H 7.849083 7.215569 6.434495 8.081292 11.917102 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818813 4.166165 9.291842 0.000000 45 H 11.664047 9.217055 2.261049 10.089217 0.000000 46 H 8.481989 7.961263 4.792172 7.392894 4.297025 47 H 13.211953 11.101071 4.708317 11.248220 2.453834 48 H 10.525194 10.105685 6.344597 8.925460 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798302208 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 979. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 2534 2060. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 979. Iteration 1 A^-1*A deviation from orthogonality is 2.51D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.15D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000002376 -0.000001656 2 9 0.000000334 -0.000001743 -0.000000342 3 9 -0.000000214 0.000001083 0.000000227 4 8 -0.000000222 0.000001124 0.000000481 5 7 0.000000005 -0.000000691 0.000002365 6 7 0.000000013 -0.000000212 -0.000001137 7 7 -0.000000122 0.000000301 0.000002886 8 7 -0.000000007 -0.000000822 0.000004204 9 7 -0.000000324 0.000001781 -0.000000460 10 6 -0.000000025 0.000000041 0.000000143 11 6 0.000000063 -0.000000278 -0.000001221 12 6 0.000000145 -0.000001009 0.000001067 13 6 -0.000000074 0.000000332 0.000000151 14 6 -0.000000069 0.000000812 -0.000002124 15 6 0.000000204 -0.000000812 -0.000001314 16 6 0.000000117 -0.000000575 -0.000000113 17 6 -0.000000272 0.000001511 0.000000457 18 6 0.000000160 -0.000000920 -0.000001267 19 6 0.000000073 -0.000000354 -0.000000051 20 6 -0.000000332 0.000001788 0.000000453 21 6 0.000000148 -0.000001398 0.000003094 22 6 0.000000433 -0.000002169 -0.000001476 23 6 -0.000000160 0.000000843 0.000000201 24 6 0.000000119 -0.000000362 -0.000001089 25 6 -0.000000153 0.000000226 0.000003982 26 6 0.000000319 -0.000001021 -0.000001294 27 6 -0.000000132 0.000000900 -0.000000798 28 6 0.000000134 -0.000000445 -0.000001256 29 6 -0.000000139 0.000001434 -0.000000512 30 6 -0.000000078 0.000000764 -0.000000778 31 6 -0.000000297 0.000001300 -0.000000572 32 1 0.000000238 -0.000001014 -0.000001529 33 1 0.000000161 -0.000001102 0.000001095 34 1 0.000000316 -0.000001869 0.000000768 35 1 -0.000000222 0.000001548 -0.000001849 36 1 -0.000000140 0.000001191 -0.000002105 37 1 0.000000004 0.000000536 -0.000003085 38 1 -0.000000260 0.000001189 0.000001392 39 1 -0.000000427 0.000002234 0.000000613 40 1 0.000000204 -0.000001088 -0.000000258 41 1 -0.000000516 0.000002712 0.000000657 42 1 0.000000327 -0.000002234 0.000002772 43 1 0.000000596 -0.000002891 -0.000001681 44 1 -0.000000326 0.000000951 0.000004706 45 1 0.000000397 -0.000001978 -0.000001637 46 1 -0.000000255 0.000001382 -0.000000535 47 1 0.000000201 -0.000001001 -0.000001344 48 1 -0.000000442 0.000002377 -0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004706 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000017 Search for a local minimum. Step number 166 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 166 DE= -2.41D-11 DEPred=-4.08D-12 R= 5.90D+00 Trust test= 5.90D+00 RLast= 3.74D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 166 165 164 163 162 161 160 159 158 157 RFO step: Lambda=-2.84172921D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001778 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 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0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000116 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-2.014811D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720586 2.572120 2 9 0 -3.568667 -1.110798 1.745512 3 9 0 -7.012476 -1.111379 -1.421988 4 8 0 -0.870879 0.268635 -1.268134 5 7 0 -2.116383 2.042197 0.709465 6 7 0 1.546305 -1.023602 0.239127 7 7 0 -1.807985 2.736016 -0.408234 8 7 0 -3.470235 3.763707 0.716472 9 7 0 8.641682 0.969510 -1.663927 10 6 0 -1.557701 -0.217211 -0.142854 11 6 0 -0.888937 -1.569574 0.262734 12 6 0 -1.426310 0.804077 1.011950 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805616 -2.526557 -0.929595 15 6 0 0.475067 -1.390090 0.874456 16 6 0 -3.968622 -0.892782 0.471566 17 6 0 -3.517897 -0.263985 -1.770260 18 6 0 2.648261 -0.974211 1.063728 19 6 0 -5.305125 -1.117977 0.185326 20 6 0 -4.850771 -0.476828 -2.109093 21 6 0 -3.108928 2.666765 1.363154 22 6 0 2.400799 -1.320536 2.369776 23 6 0 -5.723943 -0.900679 -1.119203 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650086 3.756352 -0.359963 26 6 0 5.123697 -0.597668 1.256097 27 6 0 4.007710 -0.131800 -0.833840 28 6 0 6.332101 -0.203630 0.705816 29 6 0 5.211390 0.263946 -1.395409 30 6 0 6.383517 0.231317 -0.627073 31 6 0 7.628236 0.638158 -1.199052 32 1 0 -1.532963 -2.012618 1.028639 33 1 0 -0.366515 1.026406 1.160739 34 1 0 -1.844484 0.412598 1.939196 35 1 0 -0.148428 -2.116422 -1.697678 36 1 0 -1.795876 -2.689930 -1.362440 37 1 0 -0.407192 -3.492157 -0.607339 38 1 0 -1.058948 1.225554 -1.330605 39 1 0 -2.811906 0.059114 -2.526913 40 1 0 -5.991244 -1.450703 0.954943 41 1 0 -5.211342 -0.319934 -3.119400 42 1 0 -3.524137 2.297199 2.290482 43 1 0 3.083840 -1.358030 3.206302 44 1 0 -2.663342 4.517493 -1.128034 45 1 0 5.106098 -0.938927 2.285896 46 1 0 3.096001 -0.108557 -1.420102 47 1 0 7.239279 -0.232793 1.299888 48 1 0 5.250655 0.599836 -2.426248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082415 3.622693 6.201602 2.933889 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799544 7 N 5.939301 4.747273 6.551097 2.775890 1.351201 8 N 7.163226 4.982912 6.394290 4.786527 2.190105 9 N 9.353917 12.846969 15.793711 9.546555 11.068858 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678905 2.965561 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400750 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824597 6.104840 4.205184 1.342587 22 C 1.712817 6.005683 10.150417 5.144292 5.871076 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135702 5.195175 6.600194 25 C 7.080880 5.382004 6.622170 4.019268 2.089699 26 C 4.705557 8.721240 12.438759 6.561796 7.725700 27 C 4.975190 8.063063 11.079260 4.914224 6.679264 28 C 6.080284 9.996456 13.543607 7.483477 8.741889 29 C 6.293190 9.425748 12.301021 6.083603 7.828724 30 C 6.768107 10.318741 13.486562 7.282762 8.792834 31 C 8.193124 11.708969 14.746560 8.507425 10.028527 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894018 7.443749 2.593844 2.073045 34 H 3.416203 2.308908 6.350449 3.354937 2.059554 35 H 4.380742 4.956297 6.942714 2.528822 5.192427 36 H 4.784363 3.910986 5.450531 3.101229 5.175765 37 H 3.818532 4.604531 7.068347 3.846454 5.940066 38 H 5.212960 4.606488 6.396414 0.977224 2.438640 39 H 6.468247 4.493885 4.498411 2.322931 3.858824 40 H 6.935516 2.570878 2.609187 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451582 6.129384 4.880430 2.132232 43 H 2.447696 6.815489 11.109344 6.189219 6.696123 44 H 8.014981 6.383929 7.119380 4.613604 3.130920 45 H 4.437184 8.693279 12.674304 7.057875 7.970976 46 H 4.904184 7.446033 10.158098 3.987669 6.027416 47 H 6.780323 10.852703 14.535922 8.521786 9.646376 48 H 7.116510 9.905065 12.422608 6.238919 8.135500 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672059 12.655922 0.000000 10 C 3.229710 2.975671 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418837 1.547212 13 C 4.671929 3.426351 4.411306 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313998 4.689484 12.924714 2.578071 17 C 5.500981 3.711997 4.733752 12.222446 2.548138 18 C 1.377212 5.982523 7.746253 6.865803 4.440609 19 C 6.852290 5.237897 5.242116 14.222896 3.868109 20 C 6.836349 4.740657 5.279378 13.577052 3.844191 21 C 6.045944 2.198878 1.323639 12.252377 3.604398 22 C 2.314734 6.472002 7.940527 7.775841 4.816675 23 C 7.397072 5.391266 5.495944 14.497087 4.333354 24 C 2.453501 6.693216 8.587763 5.395767 5.548773 25 C 6.388784 1.323839 1.353296 11.703454 4.126699 26 C 3.743445 7.869667 9.652380 4.833095 6.836877 27 C 2.829326 6.498293 8.573103 4.834835 5.608793 28 C 4.877909 8.726031 10.574765 3.510855 7.935326 29 C 4.214539 7.507148 9.595779 3.512382 6.900797 30 C 5.071859 8.568670 10.553640 2.592162 7.968601 31 C 6.466815 9.698900 11.688214 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951403 2.731716 4.162122 9.440848 2.159829 34 H 4.055903 3.303034 3.920211 11.101906 2.194045 35 H 2.795995 5.288000 7.172059 9.316123 2.830288 36 H 4.063476 5.509224 6.983894 11.064584 2.767391 37 H 3.259819 6.386861 7.986380 10.144209 3.502097 38 H 3.782870 1.921801 4.055496 9.709731 1.934187 39 H 5.274207 3.558436 4.967590 11.522077 2.707974 40 H 7.583499 6.073428 5.796760 15.061157 4.731064 41 H 7.578961 5.317151 5.866984 13.988830 4.713754 42 H 6.398840 3.228127 2.151989 12.861076 4.013758 43 H 3.358569 7.331851 8.682588 7.747657 5.836285 44 H 7.091825 2.103190 2.149762 11.860815 4.960892 45 H 4.107135 8.280584 9.906126 5.634145 7.129230 46 H 2.447838 5.758867 7.916743 5.654756 4.827019 47 H 5.844702 9.673907 11.445788 3.492344 8.914516 48 H 4.843758 7.645917 9.794932 3.495262 7.227390 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564979 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702767 8.342748 6.607163 4.731104 27 C 5.219848 5.814755 7.061234 5.377001 4.120818 28 C 7.362439 7.829568 9.446205 7.682288 5.978375 29 C 6.582190 7.081397 8.331007 6.648928 5.506440 30 C 7.544770 8.000491 9.446838 7.705909 6.308196 31 C 8.919256 9.322064 10.745927 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935833 6.405300 5.620930 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358564 6.879924 8.610865 6.914355 4.862320 46 H 4.565768 5.215273 6.215246 4.616268 3.711687 47 H 8.302443 8.732149 10.430347 8.657498 6.875674 48 H 7.044966 7.512975 8.580099 6.978017 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309854 6.818474 4.531537 4.997268 22 C 6.660007 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172503 25 C 4.903511 4.348004 7.244142 5.577244 5.081562 26 C 9.130873 9.162277 2.511289 10.496551 10.527540 27 C 8.118193 7.584795 2.481637 9.420198 8.956450 28 C 10.326407 10.156626 3.780552 11.684689 11.534945 29 C 9.439080 8.753267 3.761651 10.724063 10.114602 30 C 10.470788 9.979490 4.273669 11.794276 11.353725 31 C 11.816170 11.197162 5.702636 13.125256 12.561727 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493002 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560351 3.845791 4.092857 5.579796 4.996955 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025093 2.908343 4.931044 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800972 7.092640 4.389422 5.367629 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790817 4.899516 7.948318 6.361011 5.539906 45 H 9.254429 9.554122 2.745160 10.622523 10.893516 46 H 7.355428 6.624984 2.668190 8.612505 7.985081 47 H 11.257830 11.186761 4.656492 12.624890 12.563837 48 H 9.778564 8.835385 4.629256 11.008892 10.163592 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072185 8.852157 0.000000 24 C 7.805594 2.539339 9.806887 0.000000 25 C 2.089705 7.664053 5.631427 7.930233 0.000000 26 C 8.856868 3.029355 11.108787 1.403345 9.055432 27 C 7.956462 3.776031 9.766150 1.402929 7.724541 28 C 9.889605 4.412638 12.213302 2.425529 9.874058 29 C 9.089054 4.958490 11.000643 2.426026 8.664401 30 C 9.999947 5.220288 12.170218 2.803607 9.700681 31 C 11.223495 6.625641 13.440799 4.232594 10.773630 32 H 4.948959 4.213325 4.838796 5.688319 6.037979 33 H 3.201965 3.824648 6.133011 4.641715 3.870379 34 H 2.648002 4.605603 5.111625 6.043719 4.137127 35 H 6.404072 4.865817 5.735768 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579451 37 H 7.008177 4.632923 5.936800 5.357813 7.591617 38 H 3.679110 5.669677 5.131056 5.619080 3.143056 39 H 4.692621 7.283769 3.373841 7.427696 4.288522 40 H 5.042611 8.511468 2.162420 9.983785 6.325008 41 H 5.782198 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942561 5.166384 8.195487 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470718 44 H 3.135245 8.483088 6.222857 8.493049 1.081409 45 H 9.018821 2.733369 11.352795 2.164893 9.444819 46 H 7.345071 4.039230 8.860553 2.146571 7.005636 47 H 10.746945 5.073335 13.203908 3.408825 10.792030 48 H 9.408209 5.900115 11.153552 3.409494 8.755275 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393289 33 H 5.726180 4.945061 6.825789 6.182901 7.027900 34 H 7.074094 6.498790 8.292014 7.805578 8.620824 35 H 6.231107 4.685982 7.171667 5.872407 7.023132 36 H 7.688614 6.364359 8.747764 7.604489 8.716475 37 H 6.514691 5.552897 7.612940 6.804251 7.744572 38 H 6.945521 5.268795 7.798536 6.343975 7.541469 39 H 8.815686 7.029233 9.702187 8.105279 9.391212 40 H 11.151694 10.242965 12.388789 11.574247 12.588356 41 H 11.226537 9.500006 12.161286 10.580473 11.872504 42 H 9.177976 8.508240 10.291294 9.696873 10.532882 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617012 8.136670 10.323274 8.954080 10.023369 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344783 3.257870 0.000000 34 H 9.981578 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995837 2.499027 4.713879 4.530877 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708014 4.034412 2.593437 3.459706 3.483187 39 H 10.540165 4.309260 4.529279 4.583338 3.537613 40 H 13.946085 4.494158 6.149471 4.651480 6.451208 41 H 13.017698 5.796713 6.603376 6.120599 5.557136 42 H 11.802741 4.912387 3.586336 2.548795 6.839655 43 H 6.636524 5.146414 4.666350 5.387862 5.922140 44 H 10.998675 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841830 5.922669 7.089246 6.698164 46 H 4.598652 5.572171 4.465188 5.997072 3.825557 47 H 2.674798 8.955086 7.710580 9.129073 8.192171 48 H 2.675887 8.048518 6.678401 8.332656 6.087608 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509751 5.359440 4.681565 43 H 6.816083 5.593359 6.664918 8.344932 9.350635 44 H 7.263222 8.337615 3.667694 4.675048 7.143745 45 H 8.000850 6.729499 7.468055 9.319550 11.188581 46 H 5.531480 4.937783 4.364798 6.013029 9.487899 47 H 9.734451 8.528159 8.826484 10.758993 13.290938 48 H 7.849067 7.215544 6.434520 8.081300 11.917108 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818810 4.166165 9.291843 0.000000 45 H 11.664045 9.217022 2.261044 10.089184 0.000000 46 H 8.481995 7.961301 4.792176 7.392947 4.297025 47 H 13.211951 11.101047 4.708316 11.248196 2.453833 48 H 10.525200 10.105719 6.344600 8.925511 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797553025 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 3345 3023. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 377. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 2281 79. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.46D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000461 -0.000002362 -0.000001659 2 9 0.000000323 -0.000001745 -0.000000364 3 9 -0.000000194 0.000001088 0.000000230 4 8 -0.000000252 0.000001158 0.000000486 5 7 0.000000171 -0.000000764 0.000002229 6 7 0.000000107 -0.000000164 -0.000001077 7 7 -0.000000264 0.000000297 0.000003007 8 7 -0.000000009 -0.000000674 0.000004073 9 7 -0.000000185 0.000001822 -0.000000527 10 6 0.000000015 0.000000087 0.000000152 11 6 0.000000143 -0.000000281 -0.000001202 12 6 0.000000143 -0.000000960 0.000001068 13 6 -0.000000045 0.000000326 0.000000202 14 6 -0.000000075 0.000000824 -0.000002105 15 6 0.000000101 -0.000000865 -0.000001289 16 6 0.000000106 -0.000000588 -0.000000058 17 6 -0.000000305 0.000001520 0.000000391 18 6 0.000000379 -0.000000914 -0.000001266 19 6 0.000000043 -0.000000349 -0.000000091 20 6 -0.000000351 0.000001781 0.000000452 21 6 0.000000170 -0.000001453 0.000003090 22 6 0.000000454 -0.000002113 -0.000001626 23 6 -0.000000160 0.000000833 0.000000221 24 6 0.000000076 -0.000000359 -0.000001154 25 6 -0.000000121 0.000000215 0.000003986 26 6 0.000000078 -0.000001047 -0.000001376 27 6 -0.000000134 0.000000839 -0.000000549 28 6 0.000000148 -0.000000491 -0.000001155 29 6 -0.000000307 0.000001437 -0.000000547 30 6 -0.000000029 0.000000783 -0.000000826 31 6 -0.000000390 0.000001280 -0.000000519 32 1 0.000000224 -0.000001021 -0.000001537 33 1 0.000000144 -0.000001107 0.000001097 34 1 0.000000318 -0.000001882 0.000000768 35 1 -0.000000221 0.000001548 -0.000001856 36 1 -0.000000155 0.000001183 -0.000002118 37 1 0.000000009 0.000000528 -0.000003088 38 1 -0.000000245 0.000001146 0.000001417 39 1 -0.000000424 0.000002234 0.000000606 40 1 0.000000210 -0.000001084 -0.000000261 41 1 -0.000000507 0.000002710 0.000000668 42 1 0.000000281 -0.000002278 0.000002860 43 1 0.000000571 -0.000002893 -0.000001700 44 1 -0.000000333 0.000000950 0.000004717 45 1 0.000000425 -0.000001992 -0.000001658 46 1 -0.000000214 0.000001411 -0.000000533 47 1 0.000000241 -0.000001017 -0.000001347 48 1 -0.000000419 0.000002404 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004717 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000153 RMS 0.000000033 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= 5.68D-11 DEPred=-2.01D-12 R=-2.82D+01 Trust test=-2.82D+01 RLast= 6.08D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 167 166 165 164 163 162 161 160 159 158 RFO step: Lambda=-1.61366730D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005359 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 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2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 -0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13341 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79781 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 -0.00000 -0.00000 -0.98591 D11 1.09985 -0.00000 0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 0.00000 0.00000 -0.00000 -0.00000 -3.12375 D13 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 D14 -2.07793 -0.00000 0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 -0.00000 0.00000 -0.00000 -0.00000 0.03547 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D25 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 -0.00000 0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81757 -0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 0.00000 0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 0.00000 0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16052 -0.00000 0.00000 -0.00000 -0.00000 1.16051 D40 -0.92405 0.00000 0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 0.00000 -0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 0.00000 -0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 0.00000 -0.00000 -0.00000 1.13228 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 0.00000 0.00000 -0.00000 -0.00000 1.12908 D51 -2.00633 0.00000 0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 -0.00000 0.00000 -0.00000 -0.00000 -0.98340 D53 2.16437 -0.00000 0.00000 -0.00000 -0.00000 2.16436 D54 1.12674 0.00000 0.00000 -0.00000 -0.00000 1.12674 D55 -0.97579 0.00000 0.00000 -0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 -0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 -0.00000 -0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 -0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 0.00000 -0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 0.00000 -0.00000 -0.00000 -3.11796 D61 1.06270 0.00000 0.00000 -0.00000 -0.00000 1.06270 D62 -1.02642 0.00000 0.00000 -0.00000 -0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00001 0.00001 1.93530 D64 -1.23684 0.00000 0.00000 0.00001 0.00001 -1.23683 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94349 0.00000 0.00000 0.00001 0.00001 0.94350 D67 -0.10284 0.00000 0.00000 0.00001 0.00001 -0.10284 D68 3.00821 0.00000 0.00000 0.00001 0.00001 3.00822 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13891 D88 0.00166 0.00000 0.00000 0.00001 0.00001 0.00166 D89 -3.05100 0.00000 0.00000 0.00009 0.00009 -3.05092 D90 0.09119 0.00000 0.00000 0.00009 0.00009 0.09128 D91 0.09484 0.00000 0.00000 0.00009 0.00009 0.09493 D92 -3.04615 0.00000 0.00000 0.00009 0.00009 -3.04606 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13678 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00000 0.00001 0.00001 -3.13034 D105 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00001 -0.00001 3.13249 D112 -0.00575 -0.00000 0.00000 -0.00001 -0.00001 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000353 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.756365D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720577 2.572133 2 9 0 -3.568669 -1.110785 1.745521 3 9 0 -7.012476 -1.111390 -1.421982 4 8 0 -0.870878 0.268617 -1.268138 5 7 0 -2.116376 2.042202 0.709443 6 7 0 1.546302 -1.023603 0.239136 7 7 0 -1.807973 2.736009 -0.408263 8 7 0 -3.470220 3.763718 0.716430 9 7 0 8.641671 0.969540 -1.663921 10 6 0 -1.557701 -0.217217 -0.142853 11 6 0 -0.888939 -1.569577 0.262748 12 6 0 -1.426309 0.804082 1.011941 13 6 0 -3.036611 -0.461813 -0.473749 14 6 0 -0.805619 -2.526571 -0.929572 15 6 0 0.475065 -1.390088 0.874468 16 6 0 -3.968623 -0.892780 0.471572 17 6 0 -3.517896 -0.264003 -1.770259 18 6 0 2.648260 -0.974211 1.063734 19 6 0 -5.305126 -1.117976 0.185334 20 6 0 -4.850770 -0.476848 -2.109091 21 6 0 -3.108921 2.666781 1.363123 22 6 0 2.400801 -1.320530 2.369784 23 6 0 -5.723943 -0.900689 -1.119198 24 6 0 3.942809 -0.566295 0.498534 25 6 0 -2.650070 3.756349 -0.360003 26 6 0 5.123712 -0.597764 1.256068 27 6 0 4.007687 -0.131700 -0.833805 28 6 0 6.332114 -0.203717 0.705788 29 6 0 5.211365 0.264054 -1.395373 30 6 0 6.383510 0.231333 -0.627069 31 6 0 7.628227 0.638182 -1.199047 32 1 0 -1.532966 -2.012613 1.028658 33 1 0 -0.366514 1.026410 1.160730 34 1 0 -1.844485 0.412613 1.939190 35 1 0 -0.148432 -2.116444 -1.697659 36 1 0 -1.795880 -2.689949 -1.362414 37 1 0 -0.407196 -3.492168 -0.607307 38 1 0 -1.058941 1.225537 -1.330615 39 1 0 -2.811905 0.059089 -2.526915 40 1 0 -5.991246 -1.450694 0.954953 41 1 0 -5.211340 -0.319963 -3.119400 42 1 0 -3.524134 2.297224 2.290453 43 1 0 3.083843 -1.358013 3.206310 44 1 0 -2.663320 4.517484 -1.128082 45 1 0 5.106128 -0.939111 2.285838 46 1 0 3.095964 -0.108386 -1.420043 47 1 0 7.239306 -0.232956 1.299834 48 1 0 5.250615 0.600023 -2.426187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436906 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082424 3.622698 6.201605 2.933887 0.000000 6 N 2.562503 5.332891 8.718928 3.128013 4.799538 7 N 5.939306 4.747279 6.551103 2.775888 1.351201 8 N 7.163235 4.982921 6.394299 4.786525 2.190105 9 N 9.353916 12.846963 15.793705 9.546545 11.068832 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678912 2.965563 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918367 14 C 3.914632 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228887 1.352935 3.591432 3.737841 3.478724 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400748 5.650313 19 C 6.534262 2.334420 2.344899 4.868036 4.519905 20 C 7.402941 4.111410 2.355364 4.135512 4.665474 21 C 5.965241 3.824604 6.104844 4.205182 1.342587 22 C 1.712817 6.005687 10.150419 5.144293 5.871081 23 C 7.495348 3.591094 1.340295 4.994167 5.001907 24 C 3.980067 7.633725 11.135699 5.195170 6.600187 25 C 7.080886 5.382012 6.622180 4.019267 2.089699 26 C 4.705556 8.721253 12.438763 6.561809 7.725742 27 C 4.975187 8.063046 11.079248 4.914193 6.679193 28 C 6.080283 9.996466 13.543609 7.483487 8.741919 29 C 6.293188 9.425730 12.301010 6.083575 7.828656 30 C 6.768106 10.318737 13.486558 7.282754 8.792814 31 C 8.193122 11.708964 14.746555 8.507416 10.028504 32 H 2.769298 2.339076 6.069833 3.304185 4.108989 33 H 3.283208 3.894019 7.443749 2.593845 2.073045 34 H 3.416214 2.308909 6.350448 3.354936 2.059554 35 H 4.380739 4.956295 6.942711 2.528821 5.192425 36 H 4.784361 3.910984 5.450530 3.101230 5.175766 37 H 3.818526 4.604530 7.068347 3.846454 5.940066 38 H 5.212961 4.606490 6.396417 0.977224 2.438636 39 H 6.468249 4.493885 4.498411 2.322931 3.858822 40 H 6.935520 2.570878 2.609187 5.840919 5.222568 41 H 8.358551 5.195308 2.598399 4.755335 5.460647 42 H 5.871166 3.451588 6.129385 4.880429 2.132232 43 H 2.447697 6.815494 11.109346 6.189219 6.696125 44 H 8.014987 6.383937 7.119393 4.613602 3.130920 45 H 4.437183 8.693303 12.674312 7.057900 7.971061 46 H 4.904182 7.446002 10.158080 3.987611 6.027291 47 H 6.780323 10.852721 14.535929 8.521804 9.646435 48 H 7.116507 9.905038 12.422591 6.238876 8.135393 6 7 8 9 10 6 N 0.000000 7 N 5.079859 0.000000 8 N 6.950666 2.254814 0.000000 9 N 7.611735 10.672027 12.655884 0.000000 10 C 3.229707 2.975672 4.499327 10.380232 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418821 1.547212 13 C 4.671927 3.426354 4.411310 11.825715 1.535088 14 C 3.025942 5.382492 7.026888 10.100166 2.552972 15 C 1.298271 4.886956 6.492455 8.871568 2.557872 16 C 5.521371 4.314003 4.689492 12.924708 2.578071 17 C 5.500979 3.712000 4.733755 12.222439 2.548138 18 C 1.377212 5.982518 7.746251 6.865802 4.440608 19 C 6.852289 5.237903 5.242125 14.222890 3.868109 20 C 6.836347 4.740662 5.279383 13.577045 3.844191 21 C 6.045939 2.198878 1.323639 12.252348 3.604399 22 C 2.314734 6.472003 7.940532 7.775838 4.816677 23 C 7.397070 5.391272 5.495952 14.497080 4.333354 24 C 2.453501 6.693205 8.587753 5.395767 5.548769 25 C 6.388775 1.323839 1.353296 11.703414 4.126700 26 C 3.743441 7.869707 9.652430 4.833095 6.836890 27 C 2.829330 6.498211 8.573016 4.834835 5.608767 28 C 4.877906 8.726059 10.574801 3.510855 7.935335 29 C 4.214542 7.507067 9.595691 3.512382 6.900774 30 C 5.071859 8.568645 10.553612 2.592162 7.968594 31 C 6.466816 9.698870 11.688180 1.163175 9.285931 32 H 3.329170 4.968880 6.100528 10.939216 2.143944 33 H 2.951398 2.731716 4.162121 9.440830 2.159829 34 H 4.055902 3.303034 3.920212 11.101894 2.194045 35 H 2.795997 5.287997 7.172058 9.316133 2.830287 36 H 4.063477 5.509225 6.983897 11.064593 2.767392 37 H 3.259821 6.386860 7.986381 10.144223 3.502097 38 H 3.782862 1.921798 4.055493 9.709712 1.934187 39 H 5.274204 3.558436 4.967590 11.522069 2.707974 40 H 7.583497 6.073435 5.796771 15.061152 4.731064 41 H 7.578958 5.317155 5.866987 13.988822 4.713754 42 H 6.398837 3.228127 2.151990 12.861051 4.013758 43 H 3.358569 7.331849 8.682591 7.747651 5.836286 44 H 7.091815 2.103190 2.149762 11.860769 4.960893 45 H 4.107127 8.280669 9.906230 5.634146 7.129255 46 H 2.447846 5.758722 7.916596 5.654756 4.826972 47 H 5.844699 9.673965 11.445860 3.492344 8.914534 48 H 4.843763 7.645791 9.794793 3.495262 7.227355 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407132 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907736 2.534592 3.628694 6.126381 5.435249 22 C 3.914589 4.583065 6.195847 4.756197 2.439112 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564975 7.047592 5.331955 3.584022 25 C 5.644013 3.477888 4.237362 6.572784 6.146235 26 C 6.171148 6.702801 8.342758 6.607139 4.731100 27 C 5.219852 5.814703 7.061214 5.377034 4.120820 28 C 7.362435 7.829592 9.446212 7.682271 5.978373 29 C 6.582193 7.081349 8.330988 6.648959 5.506442 30 C 7.544770 8.000479 9.446832 7.705915 6.308196 31 C 8.919257 9.322049 10.745920 9.012105 7.718877 32 H 1.094381 2.818763 2.631189 2.151243 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829851 4.236489 3.124689 35 H 2.165782 4.183823 3.546454 1.090898 2.744482 36 H 2.172309 4.240566 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737251 3.781973 3.749275 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091750 3.427674 5.621358 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099803 2.874880 3.935833 6.405301 5.620932 43 H 4.948971 5.461811 7.197636 5.796461 3.499177 44 H 6.491158 4.460857 5.035959 7.287603 6.982770 45 H 6.358553 6.879990 8.610884 6.914307 4.862313 46 H 4.565776 5.215180 6.215212 4.616334 3.711692 47 H 8.302437 8.732194 10.430361 8.657468 6.875671 48 H 7.044973 7.512900 8.580070 6.978067 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385239 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768875 4.309854 6.818474 4.531543 4.997270 22 C 6.660010 7.299807 1.373659 8.012126 8.564893 23 C 2.368916 2.386607 8.652421 1.387236 1.386348 24 C 7.918212 7.803905 1.470273 9.269668 9.172499 25 C 4.903519 4.348008 7.244138 5.577254 5.081569 26 C 9.130883 9.162284 2.511288 10.496559 10.527545 27 C 8.118175 7.584778 2.481636 9.420184 8.956436 28 C 10.326415 10.156630 3.780551 11.684694 11.534948 29 C 9.439064 8.753250 3.761650 10.724048 10.114587 30 C 10.470783 9.979483 4.273668 11.794271 11.353720 31 C 11.816164 11.197155 5.702635 13.125250 12.561720 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893080 4.125303 4.782726 4.170701 5.120299 35 H 4.560348 3.845790 4.092856 5.579793 4.996952 36 H 3.363649 3.002814 5.346057 4.145048 3.845477 37 H 4.539225 4.631411 4.297476 5.500435 5.576098 38 H 4.025095 2.908346 4.931039 5.081362 4.228723 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698922 4.800970 7.092643 4.389425 5.367628 43 H 7.578424 8.339428 2.219835 8.919569 9.591039 44 H 5.790825 4.899521 7.948311 6.361022 5.539915 45 H 9.254448 9.554135 2.745156 10.622538 10.893525 46 H 7.355398 6.624954 2.668191 8.612480 7.985057 47 H 11.257844 11.186771 4.656491 12.624902 12.563844 48 H 9.778538 8.835359 4.629256 11.008870 10.163570 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072189 8.852159 0.000000 24 C 7.805587 2.539338 9.806884 0.000000 25 C 2.089705 7.664055 5.631437 7.930220 0.000000 26 C 8.856915 3.029356 11.108792 1.403345 9.055477 27 C 7.956387 3.776027 9.766136 1.402929 7.724451 28 C 9.889640 4.412638 12.213306 2.425529 9.874090 29 C 9.088979 4.958486 11.000630 2.426025 8.664310 30 C 9.999926 5.220285 12.170213 2.803607 9.700651 31 C 11.223469 6.625638 13.440794 4.232593 10.773594 32 H 4.948962 4.213326 4.838796 5.688319 6.037982 33 H 3.201964 3.824653 6.133011 4.641711 3.870378 34 H 2.648003 4.605611 5.111623 6.043718 4.137128 35 H 6.404070 4.865816 5.735765 4.895353 6.522056 36 H 6.152006 5.780721 4.323226 6.395748 6.579455 37 H 7.008178 4.632918 5.936800 5.357813 7.591617 38 H 3.679107 5.669676 5.131060 5.619071 3.143054 39 H 4.692619 7.283770 3.373841 7.427692 4.288523 40 H 5.042618 8.511471 2.162420 9.983784 6.325019 41 H 5.782198 9.438060 2.144950 9.846247 5.548937 42 H 1.081164 6.942571 5.166385 8.195484 3.149279 43 H 7.612268 1.080614 9.823251 2.949015 8.470717 44 H 3.135245 8.483088 6.222868 8.493034 1.081409 45 H 9.018918 2.733372 11.352805 2.164892 9.444915 46 H 7.344941 4.039225 8.860531 2.146571 7.005481 47 H 10.747012 5.073337 13.203917 3.408825 10.792097 48 H 9.408092 5.900110 11.153532 3.409494 8.755131 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809175 6.140475 8.076870 7.519650 8.393289 33 H 5.726221 4.944999 6.825818 6.182845 7.027887 34 H 7.074128 6.498746 8.292039 7.805537 8.620815 35 H 6.231083 4.686019 7.171649 5.872441 7.023139 36 H 7.688591 6.364389 8.747747 7.604518 8.716481 37 H 6.514651 5.552949 7.612911 6.804299 7.744581 38 H 6.945542 5.268741 7.798551 6.343925 7.541452 39 H 8.815692 7.029214 9.702191 8.105261 9.391205 40 H 11.151702 10.242952 12.388795 11.574234 12.588352 41 H 11.226540 9.499992 12.161287 10.580460 11.872498 42 H 9.178025 8.508172 10.291331 9.696805 10.532865 43 H 2.922753 4.322020 4.258670 5.322869 5.301755 44 H 9.617057 8.136574 10.323305 8.953980 10.023334 45 H 1.085013 3.404505 2.130822 3.874273 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344767 3.257869 0.000000 34 H 9.981567 2.609183 1.779648 0.000000 35 H 8.265168 3.059497 4.253878 4.743353 0.000000 36 H 9.995845 2.499026 4.713880 4.530876 1.776339 37 H 9.054168 2.476454 4.852335 4.878295 1.774386 38 H 8.707995 4.034412 2.593436 3.459704 3.483186 39 H 10.540158 4.309261 4.529279 4.583336 3.537611 40 H 13.946080 4.494157 6.149471 4.651479 6.451206 41 H 13.017691 5.796714 6.603376 6.120597 5.557134 42 H 11.802719 4.912390 3.586336 2.548796 6.839654 43 H 6.636518 5.146416 4.666351 5.387869 5.922139 44 H 10.998634 6.969317 4.764617 5.189278 7.117448 45 H 4.581839 6.841818 5.922748 7.089312 6.698116 46 H 4.598653 5.572182 4.465076 5.996993 3.825634 47 H 2.674798 8.955081 7.710632 9.129118 8.192141 48 H 2.675887 8.048527 6.678317 8.332592 6.087664 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153661 4.698824 2.421697 0.000000 40 H 4.950459 6.147348 6.059180 4.950865 0.000000 41 H 4.513226 6.281187 4.778152 2.500402 4.299670 42 H 6.418894 7.185359 4.509748 5.359436 4.681570 43 H 6.816083 5.593357 6.664914 8.344932 9.350639 44 H 7.263225 8.337615 3.667692 4.675051 7.143757 45 H 8.000805 6.729423 7.468100 9.319562 11.188596 46 H 5.531539 4.937879 4.364698 6.012997 9.487876 47 H 9.734422 8.528109 8.826516 10.759003 13.290950 48 H 7.849115 7.215620 6.434442 8.081273 11.917088 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606899 0.000000 44 H 5.818818 4.166165 9.291840 0.000000 45 H 11.664051 9.217120 2.261058 10.089281 0.000000 46 H 8.481974 7.961184 4.792166 7.392785 4.297024 47 H 13.211957 11.101116 4.708320 11.248264 2.453835 48 H 10.525180 10.105612 6.344590 8.925353 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740324 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800403936 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3544. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 3544. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2274 2115. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000002445 -0.000001643 2 9 0.000000331 -0.000001741 -0.000000342 3 9 -0.000000212 0.000001074 0.000000226 4 8 -0.000000137 0.000001085 0.000000434 5 7 -0.000000111 -0.000000669 0.000002392 6 7 0.000000016 -0.000000294 -0.000001203 7 7 0.000000067 0.000000298 0.000002849 8 7 -0.000000041 -0.000000930 0.000004303 9 7 -0.000000429 0.000001760 -0.000000408 10 6 -0.000000062 0.000000014 0.000000160 11 6 0.000000021 -0.000000297 -0.000001229 12 6 0.000000138 -0.000001058 0.000001081 13 6 -0.000000109 0.000000327 0.000000050 14 6 -0.000000077 0.000000784 -0.000002182 15 6 0.000000331 -0.000000686 -0.000001220 16 6 0.000000090 -0.000000566 -0.000000061 17 6 -0.000000254 0.000001503 0.000000489 18 6 -0.000000041 -0.000000911 -0.000001277 19 6 0.000000132 -0.000000363 0.000000006 20 6 -0.000000329 0.000001795 0.000000458 21 6 0.000000142 -0.000001256 0.000003037 22 6 0.000000419 -0.000002174 -0.000001409 23 6 -0.000000164 0.000000873 0.000000154 24 6 0.000000148 -0.000000356 -0.000001018 25 6 -0.000000246 0.000000165 0.000004067 26 6 0.000000484 -0.000000991 -0.000001251 27 6 -0.000000110 0.000000946 -0.000001033 28 6 0.000000061 -0.000000448 -0.000001232 29 6 -0.000000078 0.000001410 -0.000000476 30 6 -0.000000096 0.000000791 -0.000000803 31 6 -0.000000248 0.000001282 -0.000000608 32 1 0.000000271 -0.000001009 -0.000001506 33 1 0.000000189 -0.000001116 0.000001089 34 1 0.000000299 -0.000001846 0.000000781 35 1 -0.000000221 0.000001550 -0.000001846 36 1 -0.000000124 0.000001199 -0.000002090 37 1 -0.000000008 0.000000542 -0.000003081 38 1 -0.000000294 0.000001262 0.000001326 39 1 -0.000000421 0.000002240 0.000000615 40 1 0.000000195 -0.000001095 -0.000000247 41 1 -0.000000525 0.000002714 0.000000640 42 1 0.000000361 -0.000002179 0.000002713 43 1 0.000000601 -0.000002898 -0.000001679 44 1 -0.000000322 0.000000942 0.000004713 45 1 0.000000400 -0.000001969 -0.000001621 46 1 -0.000000256 0.000001366 -0.000000537 47 1 0.000000188 -0.000000995 -0.000001331 48 1 -0.000000458 0.000002367 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004713 RMS 0.000001283 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 0.000000053 Search for a local minimum. Step number 168 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 168 DE= -2.73D-12 DEPred=-1.76D-11 R= 1.55D-01 Trust test= 1.55D-01 RLast= 1.81D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 168 167 166 165 164 163 162 161 160 159 RFO step: Lambda=-3.82569221D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41090 0.58910 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 -0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98154 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-2.386677D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572125 2 9 0 -3.568668 -1.110792 1.745516 3 9 0 -7.012476 -1.111384 -1.421986 4 8 0 -0.870879 0.268628 -1.268136 5 7 0 -2.116380 2.042199 0.709456 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807981 2.736013 -0.408245 8 7 0 -3.470230 3.763711 0.716455 9 7 0 8.641678 0.969521 -1.663925 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569575 0.262740 12 6 0 -1.426310 0.804079 1.011947 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526562 -0.929586 15 6 0 0.475066 -1.390089 0.874461 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263993 -1.770260 18 6 0 2.648261 -0.974211 1.063730 19 6 0 -5.305125 -1.117977 0.185330 20 6 0 -4.850770 -0.476836 -2.109093 21 6 0 -3.108926 2.666771 1.363141 22 6 0 2.400800 -1.320533 2.369779 23 6 0 -5.723943 -0.900683 -1.119201 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650081 3.756350 -0.359980 26 6 0 5.123703 -0.597708 1.256085 27 6 0 4.007701 -0.131759 -0.833825 28 6 0 6.332106 -0.203666 0.705804 29 6 0 5.211380 0.263990 -1.395394 30 6 0 6.383515 0.231323 -0.627072 31 6 0 7.628233 0.638167 -1.199050 32 1 0 -1.532964 -2.012616 1.028647 33 1 0 -0.366515 1.026408 1.160735 34 1 0 -1.844484 0.412604 1.939194 35 1 0 -0.148429 -2.116430 -1.697670 36 1 0 -1.795877 -2.689937 -1.362429 37 1 0 -0.407194 -3.492161 -0.607326 38 1 0 -1.058945 1.225547 -1.330610 39 1 0 -2.811906 0.059103 -2.526914 40 1 0 -5.991245 -1.450699 0.954948 41 1 0 -5.211341 -0.319946 -3.119400 42 1 0 -3.524136 2.297209 2.290471 43 1 0 3.083842 -1.358023 3.206305 44 1 0 -2.663334 4.517489 -1.128054 45 1 0 5.106110 -0.939003 2.285872 46 1 0 3.095986 -0.108486 -1.420078 47 1 0 7.239290 -0.232861 1.299866 48 1 0 5.250639 0.599912 -2.426223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082419 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939303 4.747275 6.551099 2.775889 1.351201 8 N 7.163230 4.982915 6.394293 4.786526 2.190105 9 N 9.353917 12.846966 15.793709 9.546551 11.068848 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965235 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195173 6.600192 25 C 7.080883 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721245 12.438761 6.561801 7.725718 27 C 4.975189 8.063056 11.079255 4.914212 6.679235 28 C 6.080283 9.996460 13.543608 7.483481 8.741902 29 C 6.293189 9.425741 12.301017 6.083592 7.828697 30 C 6.768107 10.318740 13.486561 7.282759 8.792827 31 C 8.193123 11.708967 14.746558 8.507422 10.028519 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283205 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528821 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818530 4.604531 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871159 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014984 6.383931 7.119384 4.613603 3.130920 45 H 4.437184 8.693289 12.674307 7.057885 7.971012 46 H 4.904183 7.446020 10.158091 3.987646 6.027365 47 H 6.780323 10.852711 14.535925 8.521793 9.646401 48 H 7.116509 9.905054 12.422601 6.238902 8.135457 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672047 12.655909 0.000000 10 C 3.229709 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418831 1.547212 13 C 4.671928 3.426351 4.411307 11.825719 1.535088 14 C 3.025941 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.313999 4.689486 12.924712 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222894 3.868109 20 C 6.836348 4.740659 5.279380 13.577050 3.844191 21 C 6.045942 2.198878 1.323639 12.252366 3.604398 22 C 2.314734 6.472003 7.940530 7.775839 4.816676 23 C 7.397071 5.391268 5.495946 14.497084 4.333354 24 C 2.453501 6.693212 8.587760 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703440 4.126699 26 C 3.743443 7.869684 9.652402 4.833095 6.836882 27 C 2.829328 6.498260 8.573069 4.834835 5.608783 28 C 4.877908 8.726044 10.574781 3.510855 7.935330 29 C 4.214541 7.507116 9.595744 3.512382 6.900788 30 C 5.071859 8.568661 10.553630 2.592162 7.968598 31 C 6.466815 9.698889 11.688202 1.163175 9.285936 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440841 2.159829 34 H 4.055903 3.303034 3.920211 11.101902 2.194045 35 H 2.795996 5.287999 7.172059 9.316127 2.830288 36 H 4.063476 5.509224 6.983895 11.064587 2.767392 37 H 3.259820 6.386861 7.986380 10.144215 3.502097 38 H 3.782867 1.921800 4.055495 9.709724 1.934187 39 H 5.274205 3.558436 4.967590 11.522074 2.707974 40 H 7.583498 6.073430 5.796763 15.061155 4.731064 41 H 7.578960 5.317153 5.866985 13.988827 4.713754 42 H 6.398839 3.228127 2.151990 12.861067 4.013758 43 H 3.358569 7.331851 8.682590 7.747654 5.836285 44 H 7.091822 2.103190 2.149762 11.860799 4.960892 45 H 4.107132 8.280620 9.906170 5.634145 7.129240 46 H 2.447841 5.758809 7.916684 5.654755 4.827000 47 H 5.844701 9.673932 11.445819 3.492344 8.914524 48 H 4.843760 7.645866 9.794877 3.495262 7.227376 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702781 8.342752 6.607153 4.731102 27 C 5.219850 5.814735 7.061226 5.377014 4.120818 28 C 7.362437 7.829578 9.446208 7.682281 5.978374 29 C 6.582191 7.081378 8.331000 6.648941 5.506441 30 C 7.544770 8.000487 9.446835 7.705911 6.308196 31 C 8.919256 9.322058 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358560 6.879951 8.610873 6.914335 4.862317 46 H 4.565771 5.215235 6.215232 4.616295 3.711689 47 H 8.302440 8.732168 10.430353 8.657485 6.875672 48 H 7.044969 7.512945 8.580088 6.978037 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081564 26 C 9.130877 9.162280 2.511288 10.496554 10.527542 27 C 8.118186 7.584788 2.481637 9.420193 8.956444 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439074 8.753260 3.761651 10.724057 10.114596 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125254 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125304 4.782724 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254437 9.554127 2.745158 10.622529 10.893520 46 H 7.355416 6.624972 2.668191 8.612495 7.985071 47 H 11.257836 11.186765 4.656491 12.624895 12.563840 48 H 9.778554 8.835374 4.629256 11.008883 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805592 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631430 7.930229 0.000000 26 C 8.856888 3.029355 11.108789 1.403345 9.055452 27 C 7.956432 3.776030 9.766144 1.402929 7.724505 28 C 9.889620 4.412638 12.213304 2.425529 9.874073 29 C 9.089025 4.958489 11.000638 2.426025 8.664365 30 C 9.999939 5.220287 12.170216 2.803607 9.700670 31 C 11.223486 6.625640 13.440797 4.232593 10.773618 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641714 3.870379 34 H 2.648002 4.605606 5.111624 6.043719 4.137127 35 H 6.404071 4.865816 5.735767 4.895352 6.522057 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143056 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042613 8.511469 2.162420 9.983785 6.325012 41 H 5.782198 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166384 8.195486 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483089 6.222860 8.493044 1.081409 45 H 9.018861 2.733370 11.352799 2.164892 9.444860 46 H 7.345019 4.039228 8.860545 2.146571 7.005573 47 H 10.746974 5.073336 13.203911 3.408825 10.792059 48 H 9.408162 5.900113 11.153544 3.409494 8.755218 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726197 4.945037 6.825802 6.182879 7.027895 34 H 7.074108 6.498772 8.292025 7.805561 8.620821 35 H 6.231097 4.685997 7.171659 5.872421 7.023135 36 H 7.688604 6.364371 8.747757 7.604501 8.716477 37 H 6.514674 5.552918 7.612928 6.804271 7.744575 38 H 6.945530 5.268774 7.798543 6.343955 7.541463 39 H 8.815688 7.029225 9.702189 8.105272 9.391209 40 H 11.151697 10.242960 12.388791 11.574242 12.588354 41 H 11.226538 9.500000 12.161287 10.580468 11.872501 42 H 9.177996 8.508212 10.291310 9.696846 10.532876 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617032 8.136632 10.323289 8.954041 10.023357 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344777 3.257870 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499026 4.713879 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708007 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796713 6.603376 6.120599 5.557135 42 H 11.802733 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146414 4.666351 5.387865 5.922140 44 H 10.998661 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841825 5.922702 7.089273 6.698144 46 H 4.598652 5.572175 4.465142 5.997040 3.825589 47 H 2.674798 8.955084 7.710602 9.129092 8.192158 48 H 2.675887 8.048521 6.678367 8.332630 6.087631 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359439 4.681566 43 H 6.816083 5.593359 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000832 6.729468 7.468074 9.319555 11.188587 46 H 5.531504 4.937822 4.364758 6.013016 9.487890 47 H 9.734438 8.528138 8.826498 10.758997 13.290943 48 H 7.849087 7.215575 6.434489 8.081289 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291842 0.000000 45 H 11.664048 9.217062 2.261050 10.089225 0.000000 46 H 8.481987 7.961254 4.792172 7.392882 4.297025 47 H 13.211954 11.101076 4.708317 11.248226 2.453834 48 H 10.525192 10.105676 6.344596 8.925448 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798761715 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 1315 237. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 724. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 3461 3183. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000489 -0.000002369 -0.000001649 2 9 0.000000331 -0.000001744 -0.000000350 3 9 -0.000000185 0.000001088 0.000000232 4 8 -0.000000220 0.000001131 0.000000471 5 7 0.000000155 -0.000000804 0.000002272 6 7 0.000000104 -0.000000186 -0.000001123 7 7 -0.000000184 0.000000306 0.000002954 8 7 0.000000036 -0.000000727 0.000004045 9 7 -0.000000279 0.000001800 -0.000000481 10 6 0.000000009 0.000000070 0.000000152 11 6 0.000000096 -0.000000277 -0.000001208 12 6 0.000000139 -0.000000992 0.000001065 13 6 -0.000000047 0.000000326 0.000000184 14 6 -0.000000081 0.000000812 -0.000002116 15 6 0.000000134 -0.000000836 -0.000001274 16 6 0.000000082 -0.000000590 -0.000000063 17 6 -0.000000309 0.000001517 0.000000394 18 6 0.000000265 -0.000000917 -0.000001222 19 6 0.000000064 -0.000000348 -0.000000082 20 6 -0.000000356 0.000001780 0.000000461 21 6 0.000000133 -0.000001364 0.000003078 22 6 0.000000442 -0.000002137 -0.000001590 23 6 -0.000000164 0.000000841 0.000000209 24 6 0.000000060 -0.000000363 -0.000001131 25 6 -0.000000227 0.000000245 0.000004071 26 6 0.000000204 -0.000001038 -0.000001346 27 6 -0.000000132 0.000000876 -0.000000672 28 6 0.000000139 -0.000000496 -0.000001147 29 6 -0.000000296 0.000001437 -0.000000549 30 6 -0.000000108 0.000000755 -0.000000766 31 6 -0.000000212 0.000001324 -0.000000608 32 1 0.000000234 -0.000001018 -0.000001532 33 1 0.000000156 -0.000001107 0.000001093 34 1 0.000000310 -0.000001873 0.000000778 35 1 -0.000000212 0.000001554 -0.000001863 36 1 -0.000000152 0.000001187 -0.000002113 37 1 0.000000007 0.000000528 -0.000003085 38 1 -0.000000262 0.000001178 0.000001398 39 1 -0.000000416 0.000002238 0.000000605 40 1 0.000000209 -0.000001085 -0.000000258 41 1 -0.000000508 0.000002712 0.000000662 42 1 0.000000298 -0.000002266 0.000002842 43 1 0.000000575 -0.000002895 -0.000001698 44 1 -0.000000323 0.000000925 0.000004730 45 1 0.000000419 -0.000001988 -0.000001638 46 1 -0.000000225 0.000001398 -0.000000536 47 1 0.000000230 -0.000001007 -0.000001348 48 1 -0.000000420 0.000002398 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004730 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000089 RMS 0.000000017 Search for a local minimum. Step number 169 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 169 DE= -2.59D-11 DEPred=-2.39D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.07D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 169 168 167 166 165 164 163 162 161 160 RFO step: Lambda=-4.36860099D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73910 0.26090 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000885 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 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0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000059 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.448731D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572127 2 9 0 -3.568668 -1.110789 1.745517 3 9 0 -7.012477 -1.111384 -1.421983 4 8 0 -0.870878 0.268624 -1.268137 5 7 0 -2.116378 2.042200 0.709452 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807978 2.736011 -0.408251 8 7 0 -3.470226 3.763713 0.716448 9 7 0 8.641675 0.969529 -1.663923 10 6 0 -1.557701 -0.217215 -0.142854 11 6 0 -0.888938 -1.569576 0.262742 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036610 -0.461810 -0.473751 14 6 0 -0.805618 -2.526565 -0.929582 15 6 0 0.475066 -1.390089 0.874463 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263996 -1.770260 18 6 0 2.648261 -0.974212 1.063731 19 6 0 -5.305125 -1.117975 0.185332 20 6 0 -4.850770 -0.476839 -2.109092 21 6 0 -3.108923 2.666774 1.363136 22 6 0 2.400800 -1.320534 2.369780 23 6 0 -5.723943 -0.900684 -1.119200 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650077 3.756350 -0.359987 26 6 0 5.123705 -0.597723 1.256080 27 6 0 4.007697 -0.131743 -0.833820 28 6 0 6.332108 -0.203679 0.705800 29 6 0 5.211375 0.264009 -1.395388 30 6 0 6.383513 0.231327 -0.627070 31 6 0 7.628230 0.638173 -1.199048 32 1 0 -1.532965 -2.012615 1.028650 33 1 0 -0.366514 1.026408 1.160733 34 1 0 -1.844484 0.412607 1.939192 35 1 0 -0.148430 -2.116435 -1.697667 36 1 0 -1.795878 -2.689941 -1.362425 37 1 0 -0.407195 -3.492164 -0.607321 38 1 0 -1.058944 1.225543 -1.330612 39 1 0 -2.811906 0.059098 -2.526914 40 1 0 -5.991245 -1.450696 0.954950 41 1 0 -5.211342 -0.319951 -3.119400 42 1 0 -3.524134 2.297214 2.290466 43 1 0 3.083842 -1.358023 3.206306 44 1 0 -2.663330 4.517487 -1.128062 45 1 0 5.106115 -0.939032 2.285863 46 1 0 3.095980 -0.108459 -1.420068 47 1 0 7.239294 -0.232885 1.299858 48 1 0 5.250632 0.599944 -2.426213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082421 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799540 7 N 5.939305 4.747275 6.551100 2.775889 1.351201 8 N 7.163233 4.982915 6.394294 4.786526 2.190105 9 N 9.353916 12.846964 15.793708 9.546549 11.068841 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824600 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135700 5.195172 6.600190 25 C 7.080885 5.382007 6.622175 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561803 7.725724 27 C 4.975188 8.063053 11.079253 4.914206 6.679222 28 C 6.080283 9.996461 13.543608 7.483483 8.741905 29 C 6.293189 9.425737 12.301015 6.083587 7.828684 30 C 6.768106 10.318738 13.486560 7.282757 8.792821 31 C 8.193123 11.708965 14.746557 8.507420 10.028513 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283208 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528821 5.192426 36 H 4.784362 3.910986 5.450531 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871161 3.451585 6.129385 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189220 6.696125 44 H 8.014986 6.383932 7.119386 4.613603 3.130920 45 H 4.437184 8.693292 12.674308 7.057889 7.971024 46 H 4.904183 7.446015 10.158088 3.987636 6.027344 47 H 6.780323 10.852713 14.535926 8.521796 9.646409 48 H 7.116508 9.905049 12.422598 6.238894 8.135437 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611734 10.672040 12.655899 0.000000 10 C 3.229708 2.975671 4.499326 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427959 3.608926 10.418826 1.547212 13 C 4.671928 3.426352 4.411308 11.825718 1.535088 14 C 3.025941 5.382492 7.026888 10.100163 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521371 4.314000 4.689487 12.924710 2.578071 17 C 5.500980 3.711999 4.733754 12.222442 2.548138 18 C 1.377212 5.982520 7.746252 6.865802 4.440608 19 C 6.852289 5.237900 5.242120 14.222892 3.868109 20 C 6.836348 4.740660 5.279380 13.577049 3.844191 21 C 6.045941 2.198878 1.323639 12.252359 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397071 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693209 8.587757 5.395767 5.548771 25 C 6.388779 1.323839 1.353296 11.703431 4.126699 26 C 3.743443 7.869690 9.652408 4.833095 6.836884 27 C 2.829329 6.498246 8.573053 4.834835 5.608778 28 C 4.877908 8.726047 10.574785 3.510855 7.935331 29 C 4.214541 7.507101 9.595728 3.512382 6.900783 30 C 5.071859 8.568655 10.553624 2.592162 7.968596 31 C 6.466815 9.698882 11.688193 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440836 2.159829 34 H 4.055901 3.303034 3.920211 11.101897 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983896 11.064590 2.767392 37 H 3.259821 6.386861 7.986380 10.144219 3.502097 38 H 3.782866 1.921800 4.055495 9.709720 1.934187 39 H 5.274205 3.558436 4.967590 11.522072 2.707974 40 H 7.583498 6.073431 5.796764 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398837 3.228127 2.151990 12.861059 4.013758 43 H 3.358569 7.331851 8.682591 7.747653 5.836286 44 H 7.091820 2.103190 2.149761 11.860788 4.960892 45 H 4.107130 8.280633 9.906185 5.634146 7.129244 46 H 2.447843 5.758784 7.916659 5.654755 4.826992 47 H 5.844700 9.673940 11.445829 3.492344 8.914526 48 H 4.843761 7.645844 9.794852 3.495262 7.227369 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171150 6.702785 8.342754 6.607150 4.731102 27 C 5.219851 5.814725 7.061222 5.377020 4.120819 28 C 7.362437 7.829580 9.446208 7.682279 5.978374 29 C 6.582192 7.081368 8.330996 6.648947 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919257 9.322054 10.745922 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358558 6.879961 8.610876 6.914328 4.862316 46 H 4.565773 5.215219 6.215226 4.616306 3.711690 47 H 8.302440 8.732174 10.430355 8.657481 6.875672 48 H 7.044970 7.512931 8.580082 6.978046 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997269 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244140 5.577248 5.081565 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118183 7.584786 2.481637 9.420190 8.956442 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439070 8.753257 3.761651 10.724054 10.114594 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125252 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125304 4.782724 4.170701 5.120300 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539910 45 H 9.254440 9.554129 2.745158 10.622531 10.893522 46 H 7.355410 6.624967 2.668191 8.612491 7.985067 47 H 11.257838 11.186766 4.656491 12.624896 12.563841 48 H 9.778549 8.835370 4.629256 11.008879 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805589 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631431 7.930226 0.000000 26 C 8.856894 3.029356 11.108790 1.403345 9.055458 27 C 7.956418 3.776029 9.766142 1.402929 7.724489 28 C 9.889624 4.412638 12.213304 2.425529 9.874076 29 C 9.089010 4.958488 11.000635 2.426025 8.664349 30 C 9.999933 5.220286 12.170215 2.803607 9.700663 31 C 11.223479 6.625639 13.440796 4.232593 10.773609 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641711 3.870379 34 H 2.648002 4.605607 5.111624 6.043717 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357814 7.591617 38 H 3.679108 5.669678 5.131057 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042614 8.511469 2.162420 9.983784 6.325013 41 H 5.782198 9.438060 2.144950 9.846249 5.548933 42 H 1.081164 6.942567 5.166385 8.195484 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222861 8.493041 1.081409 45 H 9.018875 2.733370 11.352800 2.164892 9.444874 46 H 7.344996 4.039227 8.860541 2.146571 7.005547 47 H 10.746982 5.073336 13.203913 3.408825 10.792068 48 H 9.408141 5.900113 11.153540 3.409494 8.755192 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140472 8.076871 7.519647 8.393289 33 H 5.726202 4.945025 6.825805 6.182868 7.027891 34 H 7.074112 6.498763 8.292027 7.805553 8.620817 35 H 6.231093 4.686003 7.171657 5.872427 7.023136 36 H 7.688601 6.364376 8.747755 7.604506 8.716478 37 H 6.514669 5.552928 7.612925 6.804280 7.744579 38 H 6.945534 5.268765 7.798545 6.343947 7.541459 39 H 8.815689 7.029222 9.702189 8.105269 9.391208 40 H 11.151698 10.242958 12.388792 11.574239 12.588353 41 H 11.226539 9.499998 12.161287 10.580466 11.872500 42 H 9.178002 8.508199 10.291313 9.696833 10.532871 43 H 2.922752 4.322023 4.258670 5.322873 5.301758 44 H 9.617038 8.136616 10.323292 8.954023 10.023349 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344772 3.257870 0.000000 34 H 9.981570 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530877 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708003 4.034412 2.593437 3.459705 3.483186 39 H 10.540161 4.309260 4.529279 4.583337 3.537612 40 H 13.946082 4.494158 6.149471 4.651479 6.451208 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802726 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387866 5.922139 44 H 10.998651 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841823 5.922714 7.089283 6.698136 46 H 4.598652 5.572177 4.465123 5.997026 3.825601 47 H 2.674798 8.955083 7.710609 9.129098 8.192154 48 H 2.675887 8.048523 6.678351 8.332618 6.087640 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593358 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143750 45 H 8.000825 6.729456 7.468081 9.319557 11.188589 46 H 5.531514 4.937839 4.364741 6.013011 9.487886 47 H 9.734434 8.528132 8.826503 10.758999 13.290944 48 H 7.849095 7.215589 6.434475 8.081285 11.917096 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818814 4.166165 9.291843 0.000000 45 H 11.664049 9.217076 2.261052 10.089240 0.000000 46 H 8.481984 7.961233 4.792170 7.392854 4.297025 47 H 13.211955 11.101085 4.708318 11.248235 2.453834 48 H 10.525189 10.105657 6.344595 8.925420 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799503766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1911. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2580 206. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.99D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000002361 -0.000001697 2 9 0.000000336 -0.000001750 -0.000000347 3 9 -0.000000148 0.000001092 0.000000237 4 8 -0.000000235 0.000001142 0.000000470 5 7 0.000000332 -0.000000819 0.000002062 6 7 0.000000138 -0.000000174 -0.000001119 7 7 -0.000000287 0.000000309 0.000003093 8 7 -0.000000004 -0.000000568 0.000003929 9 7 -0.000000129 0.000001841 -0.000000550 10 6 0.000000048 0.000000091 0.000000171 11 6 0.000000145 -0.000000272 -0.000001191 12 6 0.000000116 -0.000000951 0.000001079 13 6 0.000000002 0.000000323 0.000000209 14 6 -0.000000079 0.000000806 -0.000002109 15 6 -0.000000011 -0.000000878 -0.000001222 16 6 0.000000038 -0.000000603 -0.000000026 17 6 -0.000000344 0.000001526 0.000000332 18 6 0.000000462 -0.000000895 -0.000001146 19 6 0.000000046 -0.000000346 -0.000000124 20 6 -0.000000387 0.000001773 0.000000477 21 6 0.000000134 -0.000001426 0.000003122 22 6 0.000000437 -0.000002114 -0.000001684 23 6 -0.000000167 0.000000839 0.000000219 24 6 0.000000016 -0.000000352 -0.000001189 25 6 -0.000000178 0.000000150 0.000004101 26 6 0.000000104 -0.000001016 -0.000001384 27 6 -0.000000080 0.000000832 -0.000000584 28 6 0.000000163 -0.000000441 -0.000001216 29 6 -0.000000256 0.000001398 -0.000000504 30 6 0.000000042 0.000000809 -0.000000864 31 6 -0.000000616 0.000001197 -0.000000421 32 1 0.000000237 -0.000001016 -0.000001538 33 1 0.000000135 -0.000001116 0.000001093 34 1 0.000000308 -0.000001879 0.000000785 35 1 -0.000000211 0.000001555 -0.000001871 36 1 -0.000000158 0.000001186 -0.000002117 37 1 0.000000006 0.000000530 -0.000003090 38 1 -0.000000259 0.000001171 0.000001396 39 1 -0.000000407 0.000002243 0.000000604 40 1 0.000000220 -0.000001085 -0.000000258 41 1 -0.000000499 0.000002715 0.000000669 42 1 0.000000259 -0.000002291 0.000002919 43 1 0.000000566 -0.000002896 -0.000001708 44 1 -0.000000331 0.000000931 0.000004737 45 1 0.000000426 -0.000001960 -0.000001624 46 1 -0.000000198 0.000001379 -0.000000549 47 1 0.000000210 -0.000000986 -0.000001333 48 1 -0.000000422 0.000002362 -0.000000237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004737 RMS 0.000001282 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 0.000000047 Search for a local minimum. Step number 170 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 170 DE= 1.36D-11 DEPred=-2.45D-12 R=-5.57D+00 Trust test=-5.57D+00 RLast= 2.80D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 170 169 168 167 166 165 164 163 162 161 RFO step: Lambda=-2.90070676D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28384 0.71616 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000611 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 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1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 -0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 -0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 -0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 -0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 -0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 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0.00000 0.00000 -0.71853 D7 1.40478 -0.00000 -0.00000 0.00000 0.00000 1.40478 D8 3.11190 0.00000 -0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 -0.00000 -0.00000 -0.00000 -0.00000 -0.98591 D11 1.09985 -0.00000 -0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 -0.00000 -0.00000 -0.00000 -0.00000 -3.12375 D13 2.11949 -0.00000 -0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 -0.00000 -0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 -0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 -0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 -0.00000 -0.00000 0.00000 -0.00000 -0.00695 D21 -3.11994 -0.00000 -0.00000 0.00000 -0.00000 -3.11994 D22 0.00362 -0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 -0.00000 0.00000 -0.00000 -3.13421 D24 0.00544 -0.00000 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-0.00000 -3.13857 D78 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 -0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D89 -3.05096 -0.00000 -0.00001 -0.00000 -0.00001 -3.05097 D90 0.09124 -0.00000 -0.00001 -0.00000 -0.00001 0.09123 D91 0.09489 -0.00000 -0.00001 -0.00000 -0.00001 0.09488 D92 -3.04610 -0.00000 -0.00001 -0.00000 -0.00001 -3.04611 D93 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D95 -0.00003 0.00000 -0.00000 0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13678 0.00000 -0.00000 0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D105 3.13762 0.00000 0.00000 -0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 -0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-5.201841D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572126 2 9 0 -3.568668 -1.110793 1.745516 3 9 0 -7.012476 -1.111384 -1.421985 4 8 0 -0.870879 0.268627 -1.268136 5 7 0 -2.116379 2.042200 0.709455 6 7 0 1.546303 -1.023603 0.239131 7 7 0 -1.807979 2.736013 -0.408247 8 7 0 -3.470228 3.763712 0.716452 9 7 0 8.641677 0.969524 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888938 -1.569575 0.262740 12 6 0 -1.426309 0.804079 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526563 -0.929584 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263993 -1.770259 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117977 0.185330 20 6 0 -4.850770 -0.476837 -2.109092 21 6 0 -3.108925 2.666773 1.363139 22 6 0 2.400800 -1.320534 2.369780 23 6 0 -5.723943 -0.900683 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650078 3.756350 -0.359982 26 6 0 5.123704 -0.597712 1.256083 27 6 0 4.007699 -0.131754 -0.833823 28 6 0 6.332107 -0.203670 0.705803 29 6 0 5.211378 0.263996 -1.395392 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628231 0.638170 -1.199049 32 1 0 -1.532964 -2.012616 1.028648 33 1 0 -0.366515 1.026407 1.160735 34 1 0 -1.844485 0.412605 1.939193 35 1 0 -0.148430 -2.116432 -1.697669 36 1 0 -1.795878 -2.689938 -1.362428 37 1 0 -0.407194 -3.492162 -0.607324 38 1 0 -1.058945 1.225546 -1.330610 39 1 0 -2.811906 0.059103 -2.526914 40 1 0 -5.991245 -1.450699 0.954948 41 1 0 -5.211342 -0.319947 -3.119400 42 1 0 -3.524136 2.297211 2.290468 43 1 0 3.083842 -1.358024 3.206305 44 1 0 -2.663331 4.517488 -1.128057 45 1 0 5.106112 -0.939011 2.285869 46 1 0 3.095984 -0.108478 -1.420075 47 1 0 7.239291 -0.232867 1.299863 48 1 0 5.250636 0.599922 -2.426220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622696 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128016 4.799541 7 N 5.939304 4.747276 6.551101 2.775889 1.351201 8 N 7.163232 4.982917 6.394294 4.786526 2.190105 9 N 9.353916 12.846965 15.793708 9.546550 11.068845 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678909 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737842 3.478722 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824601 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135700 5.195173 6.600191 25 C 7.080884 5.382008 6.622175 4.019267 2.089699 26 C 4.705557 8.721245 12.438761 6.561802 7.725719 27 C 4.975188 8.063055 11.079254 4.914210 6.679231 28 C 6.080283 9.996460 13.543608 7.483481 8.741902 29 C 6.293189 9.425739 12.301016 6.083590 7.828692 30 C 6.768107 10.318739 13.486560 7.282758 8.792824 31 C 8.193123 11.708966 14.746558 8.507421 10.028516 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308909 6.350448 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528821 5.192426 36 H 4.784362 3.910985 5.450530 3.101229 5.175766 37 H 3.818529 4.604530 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755336 5.460646 42 H 5.871161 3.451586 6.129383 4.880429 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696125 44 H 8.014984 6.383933 7.119386 4.613603 3.130920 45 H 4.437184 8.693290 12.674307 7.057886 7.971015 46 H 4.904183 7.446018 10.158090 3.987643 6.027358 47 H 6.780323 10.852711 14.535925 8.521794 9.646403 48 H 7.116508 9.905052 12.422600 6.238899 8.135450 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672043 12.655904 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426352 4.411308 11.825718 1.535088 14 C 3.025941 5.382492 7.026887 10.100161 2.552973 15 C 1.298271 4.886957 6.492456 8.871567 2.557872 16 C 5.521372 4.314001 4.689488 12.924711 2.578071 17 C 5.500980 3.711999 4.733753 12.222443 2.548138 18 C 1.377212 5.982520 7.746252 6.865802 4.440608 19 C 6.852290 5.237900 5.242120 14.222893 3.868109 20 C 6.836348 4.740660 5.279379 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252363 3.604398 22 C 2.314734 6.472003 7.940530 7.775839 4.816676 23 C 7.397071 5.391270 5.495947 14.497083 4.333354 24 C 2.453501 6.693210 8.587758 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703435 4.126699 26 C 3.743443 7.869685 9.652403 4.833095 6.836883 27 C 2.829328 6.498254 8.573063 4.834835 5.608781 28 C 4.877908 8.726043 10.574781 3.510855 7.935330 29 C 4.214541 7.507109 9.595738 3.512382 6.900786 30 C 5.071859 8.568658 10.553627 2.592162 7.968597 31 C 6.466815 9.698885 11.688198 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440839 2.159829 34 H 4.055903 3.303034 3.920211 11.101901 2.194045 35 H 2.795996 5.287999 7.172058 9.316128 2.830288 36 H 4.063477 5.509224 6.983895 11.064588 2.767392 37 H 3.259820 6.386861 7.986380 10.144216 3.502097 38 H 3.782866 1.921800 4.055495 9.709722 1.934187 39 H 5.274206 3.558436 4.967589 11.522073 2.707974 40 H 7.583498 6.073432 5.796765 15.061154 4.731064 41 H 7.578960 5.317153 5.866984 13.988826 4.713754 42 H 6.398839 3.228127 2.151990 12.861064 4.013758 43 H 3.358569 7.331850 8.682591 7.747654 5.836286 44 H 7.091820 2.103190 2.149761 11.860792 4.960892 45 H 4.107131 8.280622 9.906174 5.634145 7.129241 46 H 2.447842 5.758800 7.916675 5.654755 4.826997 47 H 5.844700 9.673933 11.445821 3.492344 8.914524 48 H 4.843760 7.645858 9.794867 3.495262 7.227374 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237360 6.572783 6.146236 26 C 6.171151 6.702782 8.342753 6.607152 4.731102 27 C 5.219850 5.814731 7.061224 5.377016 4.120818 28 C 7.362437 7.829579 9.446208 7.682280 5.978374 29 C 6.582191 7.081375 8.330998 6.648943 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919256 9.322057 10.745923 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405301 5.620932 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358559 6.879954 8.610874 6.914333 4.862317 46 H 4.565772 5.215230 6.215230 4.616298 3.711689 47 H 8.302440 8.732170 10.430353 8.657484 6.875672 48 H 7.044969 7.512940 8.580086 6.978040 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309853 6.818475 4.531540 4.997268 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470273 9.269669 9.172501 25 C 4.903515 4.348006 7.244140 5.577249 5.081565 26 C 9.130877 9.162280 2.511288 10.496554 10.527542 27 C 8.118185 7.584788 2.481637 9.420192 8.956443 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439072 8.753259 3.761651 10.724056 10.114595 30 C 10.470785 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893080 4.125304 4.782725 4.170701 5.120300 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800970 7.092642 4.389423 5.367628 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790821 4.899518 7.948314 6.361016 5.539910 45 H 9.254438 9.554128 2.745158 10.622530 10.893521 46 H 7.355414 6.624971 2.668190 8.612494 7.985070 47 H 11.257836 11.186765 4.656491 12.624895 12.563840 48 H 9.778552 8.835373 4.629256 11.008881 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806885 0.000000 25 C 2.089705 7.664054 5.631431 7.930227 0.000000 26 C 8.856890 3.029355 11.108789 1.403345 9.055452 27 C 7.956427 3.776029 9.766143 1.402929 7.724499 28 C 9.889621 4.412638 12.213304 2.425529 9.874072 29 C 9.089019 4.958488 11.000637 2.426025 8.664358 30 C 9.999937 5.220286 12.170215 2.803607 9.700666 31 C 11.223483 6.625639 13.440796 4.232593 10.773613 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648003 4.605608 5.111623 6.043719 4.137127 35 H 6.404071 4.865816 5.735767 4.895352 6.522057 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591616 38 H 3.679108 5.669677 5.131058 5.619076 3.143055 39 H 4.692619 7.283770 3.373841 7.427694 4.288522 40 H 5.042614 8.511469 2.162420 9.983784 6.325014 41 H 5.782197 9.438060 2.144950 9.846250 5.548933 42 H 1.081164 6.942567 5.166384 8.195486 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222862 8.493041 1.081409 45 H 9.018866 2.733370 11.352799 2.164892 9.444863 46 H 7.345011 4.039227 8.860543 2.146571 7.005564 47 H 10.746976 5.073336 13.203912 3.408825 10.792060 48 H 9.408155 5.900113 11.153542 3.409494 8.755208 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726199 4.945033 6.825802 6.182875 7.027894 34 H 7.074110 6.498770 8.292026 7.805559 8.620820 35 H 6.231096 4.685999 7.171659 5.872423 7.023135 36 H 7.688603 6.364373 8.747756 7.604502 8.716477 37 H 6.514673 5.552921 7.612927 6.804273 7.744576 38 H 6.945531 5.268771 7.798543 6.343952 7.541461 39 H 8.815689 7.029224 9.702189 8.105270 9.391209 40 H 11.151697 10.242959 12.388791 11.574241 12.588354 41 H 11.226539 9.500000 12.161287 10.580467 11.872501 42 H 9.177999 8.508209 10.291311 9.696842 10.532874 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617032 8.136625 10.323288 8.954033 10.023352 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344775 3.257869 0.000000 34 H 9.981573 2.609183 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499026 4.713879 4.530876 1.776339 37 H 9.054162 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309261 4.529279 4.583337 3.537613 40 H 13.946082 4.494157 6.149471 4.651479 6.451207 41 H 13.017695 5.796714 6.603376 6.120598 5.557135 42 H 11.802731 4.912388 3.586337 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387867 5.922139 44 H 10.998655 6.969316 4.764617 5.189277 7.117449 45 H 4.581838 6.841824 5.922705 7.089277 6.698142 46 H 4.598652 5.572176 4.465137 5.997036 3.825592 47 H 2.674798 8.955084 7.710604 9.129094 8.192157 48 H 2.675887 8.048522 6.678362 8.332627 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421695 0.000000 40 H 4.950460 6.147348 6.059179 4.950865 0.000000 41 H 4.513225 6.281187 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359437 4.681567 43 H 6.816083 5.593358 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667692 4.675048 7.143751 45 H 8.000830 6.729464 7.468076 9.319555 11.188588 46 H 5.531507 4.937827 4.364752 6.013014 9.487888 47 H 9.734437 8.528136 8.826499 10.758997 13.290943 48 H 7.849089 7.215579 6.434484 8.081288 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818813 4.166165 9.291842 0.000000 45 H 11.664048 9.217067 2.261050 10.089228 0.000000 46 H 8.481986 7.961247 4.792171 7.392871 4.297025 47 H 13.211954 11.101079 4.708318 11.248226 2.453834 48 H 10.525191 10.105670 6.344596 8.925437 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799005088 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 1.92D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000494 -0.000002389 -0.000001588 2 9 0.000000323 -0.000001746 -0.000000347 3 9 -0.000000233 0.000001079 0.000000221 4 8 -0.000000218 0.000001110 0.000000490 5 7 -0.000000092 -0.000000662 0.000002450 6 7 0.000000013 -0.000000202 -0.000001153 7 7 -0.000000071 0.000000292 0.000002832 8 7 0.000000034 -0.000000936 0.000004264 9 7 -0.000000417 0.000001749 -0.000000417 10 6 -0.000000049 0.000000046 0.000000113 11 6 0.000000071 -0.000000299 -0.000001244 12 6 0.000000152 -0.000001027 0.000001063 13 6 -0.000000102 0.000000329 0.000000139 14 6 -0.000000079 0.000000826 -0.000002135 15 6 0.000000319 -0.000000777 -0.000001321 16 6 0.000000151 -0.000000556 -0.000000115 17 6 -0.000000258 0.000001506 0.000000481 18 6 0.000000067 -0.000000942 -0.000001313 19 6 0.000000076 -0.000000358 -0.000000035 20 6 -0.000000300 0.000001798 0.000000442 21 6 0.000000126 -0.000001360 0.000003090 22 6 0.000000419 -0.000002165 -0.000001461 23 6 -0.000000164 0.000000844 0.000000206 24 6 0.000000134 -0.000000366 -0.000001059 25 6 -0.000000184 0.000000286 0.000003962 26 6 0.000000319 -0.000001021 -0.000001290 27 6 -0.000000156 0.000000899 -0.000000806 28 6 0.000000101 -0.000000486 -0.000001157 29 6 -0.000000215 0.000001443 -0.000000567 30 6 -0.000000179 0.000000731 -0.000000726 31 6 -0.000000016 0.000001395 -0.000000703 32 1 0.000000235 -0.000001022 -0.000001517 33 1 0.000000186 -0.000001099 0.000001098 34 1 0.000000316 -0.000001869 0.000000768 35 1 -0.000000225 0.000001545 -0.000001842 36 1 -0.000000138 0.000001191 -0.000002103 37 1 0.000000006 0.000000533 -0.000003082 38 1 -0.000000261 0.000001195 0.000001393 39 1 -0.000000434 0.000002232 0.000000612 40 1 0.000000198 -0.000001089 -0.000000254 41 1 -0.000000519 0.000002712 0.000000652 42 1 0.000000355 -0.000002220 0.000002723 43 1 0.000000588 -0.000002897 -0.000001678 44 1 -0.000000321 0.000000957 0.000004694 45 1 0.000000404 -0.000001985 -0.000001649 46 1 -0.000000257 0.000001390 -0.000000536 47 1 0.000000226 -0.000001005 -0.000001350 48 1 -0.000000427 0.000002393 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004694 RMS 0.000001282 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 0.000000025 Search for a local minimum. Step number 171 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 171 DE= 2.23D-11 DEPred=-5.20D-12 R=-4.28D+00 Trust test=-4.28D+00 RLast= 2.02D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 171 170 169 168 167 166 165 164 163 162 RFO step: Lambda=-3.44930738D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. 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 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000033 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-3.728718D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572127 2 9 0 -3.568668 -1.110789 1.745517 3 9 0 -7.012476 -1.111384 -1.421984 4 8 0 -0.870878 0.268625 -1.268137 5 7 0 -2.116379 2.042200 0.709453 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807979 2.736012 -0.408250 8 7 0 -3.470227 3.763712 0.716449 9 7 0 8.641676 0.969527 -1.663923 10 6 0 -1.557701 -0.217215 -0.142853 11 6 0 -0.888938 -1.569575 0.262741 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526565 -0.929582 15 6 0 0.475066 -1.390089 0.874463 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263996 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117975 0.185331 20 6 0 -4.850770 -0.476839 -2.109092 21 6 0 -3.108924 2.666773 1.363137 22 6 0 2.400800 -1.320534 2.369780 23 6 0 -5.723943 -0.900684 -1.119200 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650078 3.756350 -0.359986 26 6 0 5.123705 -0.597721 1.256081 27 6 0 4.007697 -0.131744 -0.833820 28 6 0 6.332108 -0.203678 0.705800 29 6 0 5.211376 0.264006 -1.395389 30 6 0 6.383513 0.231326 -0.627071 31 6 0 7.628231 0.638172 -1.199048 32 1 0 -1.532964 -2.012615 1.028649 33 1 0 -0.366514 1.026408 1.160733 34 1 0 -1.844483 0.412607 1.939192 35 1 0 -0.148430 -2.116434 -1.697668 36 1 0 -1.795878 -2.689940 -1.362426 37 1 0 -0.407195 -3.492164 -0.607321 38 1 0 -1.058945 1.225544 -1.330612 39 1 0 -2.811905 0.059099 -2.526914 40 1 0 -5.991245 -1.450696 0.954950 41 1 0 -5.211341 -0.319951 -3.119400 42 1 0 -3.524134 2.297213 2.290467 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663332 4.517487 -1.128061 45 1 0 5.106114 -0.939029 2.285864 46 1 0 3.095981 -0.108462 -1.420070 47 1 0 7.239294 -0.232883 1.299859 48 1 0 5.250633 0.599940 -2.426214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082421 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799540 7 N 5.939305 4.747275 6.551099 2.775889 1.351201 8 N 7.163232 4.982915 6.394294 4.786526 2.190105 9 N 9.353916 12.846965 15.793708 9.546549 11.068843 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195172 6.600190 25 C 7.080884 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561803 7.725723 27 C 4.975189 8.063053 11.079254 4.914207 6.679224 28 C 6.080283 9.996461 13.543608 7.483482 8.741905 29 C 6.293189 9.425738 12.301015 6.083587 7.828686 30 C 6.768107 10.318739 13.486560 7.282758 8.792822 31 C 8.193123 11.708966 14.746557 8.507420 10.028514 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942713 2.528821 5.192426 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871160 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696125 44 H 8.014985 6.383931 7.119385 4.613603 3.130920 45 H 4.437184 8.693292 12.674308 7.057889 7.971023 46 H 4.904183 7.446015 10.158088 3.987637 6.027346 47 H 6.780323 10.852713 14.535926 8.521796 9.646408 48 H 7.116508 9.905050 12.422599 6.238895 8.135440 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672042 12.655902 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427959 3.608926 10.418827 1.547212 13 C 4.671928 3.426352 4.411307 11.825718 1.535088 14 C 3.025941 5.382492 7.026888 10.100162 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924710 2.578071 17 C 5.500980 3.711998 4.733754 12.222442 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852289 5.237899 5.242119 14.222892 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045941 2.198878 1.323639 12.252360 3.604398 22 C 2.314734 6.472004 7.940530 7.775839 4.816676 23 C 7.397071 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693210 8.587758 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703433 4.126699 26 C 3.743443 7.869690 9.652408 4.833095 6.836884 27 C 2.829328 6.498248 8.573055 4.834835 5.608778 28 C 4.877908 8.726047 10.574785 3.510855 7.935331 29 C 4.214541 7.507103 9.595730 3.512382 6.900784 30 C 5.071859 8.568657 10.553625 2.592162 7.968597 31 C 6.466816 9.698884 11.688195 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440837 2.159829 34 H 4.055902 3.303034 3.920211 11.101898 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983896 11.064589 2.767392 37 H 3.259821 6.386861 7.986380 10.144218 3.502097 38 H 3.782866 1.921800 4.055495 9.709721 1.934187 39 H 5.274205 3.558436 4.967591 11.522073 2.707974 40 H 7.583498 6.073430 5.796763 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398838 3.228127 2.151990 12.861061 4.013758 43 H 3.358569 7.331851 8.682590 7.747654 5.836286 44 H 7.091820 2.103190 2.149762 11.860791 4.960892 45 H 4.107130 8.280632 9.906184 5.634146 7.129244 46 H 2.447842 5.758787 7.916662 5.654756 4.826993 47 H 5.844700 9.673940 11.445828 3.492344 8.914526 48 H 4.843761 7.645847 9.794855 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702785 8.342753 6.607150 4.731102 27 C 5.219851 5.814726 7.061223 5.377020 4.120819 28 C 7.362437 7.829580 9.446208 7.682279 5.978374 29 C 6.582192 7.081370 8.330997 6.648946 5.506441 30 C 7.544770 8.000484 9.446834 7.705912 6.308196 31 C 8.919257 9.322055 10.745923 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358558 6.879960 8.610876 6.914329 4.862316 46 H 4.565773 5.215221 6.215227 4.616305 3.711690 47 H 8.302440 8.732173 10.430355 8.657482 6.875672 48 H 7.044970 7.512933 8.580083 6.978045 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997270 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244140 5.577247 5.081565 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118183 7.584786 2.481637 9.420190 8.956442 28 C 10.326411 10.156628 3.780551 11.684692 11.534947 29 C 9.439071 8.753257 3.761651 10.724055 10.114594 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092640 4.389423 5.367630 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899518 7.948315 6.361015 5.539910 45 H 9.254439 9.554129 2.745158 10.622531 10.893521 46 H 7.355411 6.624968 2.668191 8.612491 7.985067 47 H 11.257838 11.186766 4.656491 12.624896 12.563841 48 H 9.778550 8.835370 4.629256 11.008879 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805589 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631431 7.930227 0.000000 26 C 8.856893 3.029356 11.108790 1.403345 9.055457 27 C 7.956420 3.776029 9.766142 1.402929 7.724492 28 C 9.889624 4.412638 12.213304 2.425529 9.874076 29 C 9.089012 4.958488 11.000636 2.426025 8.664351 30 C 9.999934 5.220286 12.170215 2.803607 9.700665 31 C 11.223480 6.625640 13.440796 4.232593 10.773611 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641712 3.870379 34 H 2.648002 4.605607 5.111624 6.043717 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579453 37 H 7.008177 4.632920 5.936800 5.357814 7.591617 38 H 3.679109 5.669678 5.131057 5.619076 3.143056 39 H 4.692621 7.283770 3.373841 7.427694 4.288523 40 H 5.042613 8.511469 2.162420 9.983784 6.325012 41 H 5.782199 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166385 8.195484 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222861 8.493042 1.081409 45 H 9.018874 2.733370 11.352800 2.164892 9.444873 46 H 7.344999 4.039227 8.860541 2.146571 7.005551 47 H 10.746982 5.073336 13.203912 3.408825 10.792068 48 H 9.408144 5.900113 11.153541 3.409494 8.755196 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140472 8.076871 7.519647 8.393289 33 H 5.726202 4.945026 6.825804 6.182869 7.027892 34 H 7.074112 6.498764 8.292027 7.805554 8.620818 35 H 6.231093 4.686003 7.171657 5.872426 7.023136 36 H 7.688601 6.364376 8.747755 7.604505 8.716478 37 H 6.514669 5.552927 7.612925 6.804278 7.744578 38 H 6.945533 5.268766 7.798545 6.343948 7.541460 39 H 8.815689 7.029223 9.702189 8.105269 9.391208 40 H 11.151698 10.242958 12.388792 11.574240 12.588353 41 H 11.226539 9.499998 12.161287 10.580466 11.872500 42 H 9.178002 8.508201 10.291313 9.696834 10.532872 43 H 2.922752 4.322023 4.258670 5.322873 5.301758 44 H 9.617038 8.136618 10.323293 8.954026 10.023351 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344773 3.257870 0.000000 34 H 9.981571 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530877 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483186 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494158 6.149471 4.651480 6.451208 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802727 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387865 5.922139 44 H 10.998654 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841823 5.922712 7.089281 6.698137 46 H 4.598652 5.572177 4.465125 5.997028 3.825600 47 H 2.674798 8.955083 7.710608 9.129097 8.192154 48 H 2.675887 8.048523 6.678353 8.332619 6.087639 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143749 45 H 8.000826 6.729457 7.468080 9.319556 11.188589 46 H 5.531513 4.937837 4.364743 6.013011 9.487886 47 H 9.734435 8.528132 8.826502 10.758998 13.290944 48 H 7.849094 7.215587 6.434477 8.081285 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664048 9.217075 2.261052 10.089239 0.000000 46 H 8.481984 7.961235 4.792171 7.392858 4.297025 47 H 13.211954 11.101084 4.708318 11.248235 2.453834 48 H 10.525189 10.105659 6.344595 8.925425 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799430818 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1908. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3133 1664. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1141. Iteration 1 A^-1*A deviation from orthogonality is 3.18D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000480 -0.000002394 -0.000001629 2 9 0.000000321 -0.000001746 -0.000000353 3 9 -0.000000231 0.000001080 0.000000221 4 8 -0.000000196 0.000001136 0.000000473 5 7 0.000000005 -0.000000785 0.000002433 6 7 0.000000043 -0.000000212 -0.000001094 7 7 -0.000000090 0.000000278 0.000002893 8 7 0.000000017 -0.000000836 0.000004177 9 7 -0.000000351 0.000001775 -0.000000449 10 6 -0.000000045 0.000000055 0.000000138 11 6 0.000000064 -0.000000292 -0.000001214 12 6 0.000000165 -0.000001013 0.000001058 13 6 -0.000000098 0.000000322 0.000000151 14 6 -0.000000082 0.000000814 -0.000002126 15 6 0.000000243 -0.000000781 -0.000001327 16 6 0.000000146 -0.000000565 -0.000000098 17 6 -0.000000268 0.000001511 0.000000463 18 6 0.000000147 -0.000000928 -0.000001294 19 6 0.000000069 -0.000000360 -0.000000038 20 6 -0.000000324 0.000001795 0.000000438 21 6 0.000000176 -0.000001316 0.000002979 22 6 0.000000444 -0.000002145 -0.000001513 23 6 -0.000000148 0.000000846 0.000000205 24 6 0.000000108 -0.000000365 -0.000001082 25 6 -0.000000252 0.000000298 0.000004037 26 6 0.000000317 -0.000001012 -0.000001313 27 6 -0.000000130 0.000000896 -0.000000788 28 6 0.000000121 -0.000000462 -0.000001208 29 6 -0.000000193 0.000001428 -0.000000528 30 6 -0.000000149 0.000000742 -0.000000746 31 6 -0.000000189 0.000001331 -0.000000623 32 1 0.000000240 -0.000001016 -0.000001526 33 1 0.000000166 -0.000001107 0.000001093 34 1 0.000000313 -0.000001867 0.000000775 35 1 -0.000000218 0.000001549 -0.000001855 36 1 -0.000000140 0.000001189 -0.000002106 37 1 0.000000005 0.000000531 -0.000003087 38 1 -0.000000264 0.000001180 0.000001390 39 1 -0.000000433 0.000002238 0.000000608 40 1 0.000000201 -0.000001090 -0.000000254 41 1 -0.000000520 0.000002713 0.000000657 42 1 0.000000324 -0.000002245 0.000002785 43 1 0.000000593 -0.000002894 -0.000001689 44 1 -0.000000321 0.000000939 0.000004716 45 1 0.000000398 -0.000001974 -0.000001631 46 1 -0.000000240 0.000001375 -0.000000533 47 1 0.000000209 -0.000000992 -0.000001346 48 1 -0.000000431 0.000002374 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000075 RMS 0.000000019 Search for a local minimum. Step number 172 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 172 Trust test= 0.00D+00 RLast= 1.75D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 172 171 170 169 168 167 166 165 164 163 RFO step: Lambda=-6.84565848D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 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0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05096 -0.00000 0.00000 -0.00006 -0.00006 -3.05101 D90 0.09124 -0.00000 0.00000 -0.00006 -0.00006 0.09118 D91 0.09489 -0.00000 0.00000 -0.00006 -0.00006 0.09483 D92 -3.04610 -0.00000 0.00000 -0.00006 -0.00006 -3.04617 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13035 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 0.00001 0.00001 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000036 0.000004 NO Predicted change in Energy=-7.995926D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720585 2.572119 2 9 0 -3.568668 -1.110801 1.745511 3 9 0 -7.012475 -1.111378 -1.421991 4 8 0 -0.870879 0.268638 -1.268133 5 7 0 -2.116384 2.042197 0.709469 6 7 0 1.546305 -1.023601 0.239127 7 7 0 -1.807987 2.736018 -0.408229 8 7 0 -3.470239 3.763704 0.716477 9 7 0 8.641684 0.969503 -1.663929 10 6 0 -1.557701 -0.217210 -0.142853 11 6 0 -0.888936 -1.569573 0.262733 12 6 0 -1.426311 0.804076 1.011952 13 6 0 -3.036610 -0.461805 -0.473753 14 6 0 -0.805615 -2.526554 -0.929597 15 6 0 0.475067 -1.390089 0.874456 16 6 0 -3.968622 -0.892783 0.471565 17 6 0 -3.517897 -0.263982 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305124 -1.117978 0.185324 20 6 0 -4.850770 -0.476825 -2.109094 21 6 0 -3.108932 2.666763 1.363157 22 6 0 2.400799 -1.320535 2.369776 23 6 0 -5.723942 -0.900678 -1.119205 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650090 3.756352 -0.359958 26 6 0 5.123696 -0.597657 1.256100 27 6 0 4.007713 -0.131812 -0.833844 28 6 0 6.332100 -0.203620 0.705818 29 6 0 5.211394 0.263932 -1.395414 30 6 0 6.383519 0.231314 -0.627075 31 6 0 7.628238 0.638153 -1.199054 32 1 0 -1.532962 -2.012618 1.028638 33 1 0 -0.366517 1.026406 1.160742 34 1 0 -1.844485 0.412596 1.939198 35 1 0 -0.148427 -2.116418 -1.697680 36 1 0 -1.795875 -2.689927 -1.362442 37 1 0 -0.407191 -3.492155 -0.607343 38 1 0 -1.058948 1.225557 -1.330603 39 1 0 -2.811906 0.059118 -2.526913 40 1 0 -5.991244 -1.450705 0.954941 41 1 0 -5.211341 -0.319930 -3.119401 42 1 0 -3.524141 2.297194 2.290485 43 1 0 3.083841 -1.358031 3.206302 44 1 0 -2.663346 4.517495 -1.128028 45 1 0 5.106095 -0.938905 2.285902 46 1 0 3.096006 -0.108578 -1.420109 47 1 0 7.239276 -0.232775 1.299893 48 1 0 5.250660 0.599812 -2.426256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082414 3.622693 6.201602 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799546 7 N 5.939300 4.747273 6.551097 2.775890 1.351201 8 N 7.163225 4.982911 6.394287 4.786527 2.190105 9 N 9.353918 12.846970 15.793711 9.546556 11.068863 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678904 2.965561 6.387353 2.407070 1.449358 13 C 5.018248 2.372638 4.138672 2.419707 2.918365 14 C 3.914636 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737842 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519900 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965230 3.824596 6.104838 4.205184 1.342587 22 C 1.712817 6.005683 10.150417 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633727 11.135702 5.195175 6.600197 25 C 7.080879 5.382003 6.622169 4.019269 2.089699 26 C 4.705557 8.721239 12.438759 6.561794 7.725697 27 C 4.975190 8.063066 11.079261 4.914227 6.679274 28 C 6.080284 9.996456 13.543606 7.483476 8.741887 29 C 6.293190 9.425750 12.301022 6.083606 7.828735 30 C 6.768108 10.318743 13.486563 7.282763 8.792838 31 C 8.193124 11.708971 14.746561 8.507426 10.028533 32 H 2.769297 2.339076 6.069834 3.304185 4.108987 33 H 3.283201 3.894018 7.443749 2.593843 2.073045 34 H 3.416202 2.308908 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942713 2.528822 5.192428 36 H 4.784364 3.910985 5.450530 3.101229 5.175765 37 H 3.818533 4.604530 7.068347 3.846455 5.940066 38 H 5.212959 4.606488 6.396413 0.977224 2.438640 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222562 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871153 3.451581 6.129381 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696123 44 H 8.014980 6.383928 7.119378 4.613604 3.130920 45 H 4.437185 8.693278 12.674303 7.057871 7.970967 46 H 4.904185 7.446037 10.158100 3.987676 6.027433 47 H 6.780323 10.852702 14.535921 8.521783 9.646371 48 H 7.116510 9.905069 12.422609 6.238924 8.135515 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950675 2.254814 0.000000 9 N 7.611734 10.672065 12.655931 0.000000 10 C 3.229711 2.975671 4.499326 10.380242 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418841 1.547212 13 C 4.671930 3.426350 4.411305 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100155 2.552973 15 C 1.298271 4.886959 6.492456 8.871567 2.557872 16 C 5.521373 4.313998 4.689482 12.924715 2.578070 17 C 5.500981 3.711997 4.733751 12.222447 2.548138 18 C 1.377212 5.982524 7.746255 6.865803 4.440609 19 C 6.852291 5.237897 5.242113 14.222897 3.868109 20 C 6.836349 4.740657 5.279376 13.577053 3.844191 21 C 6.045946 2.198878 1.323639 12.252384 3.604398 22 C 2.314734 6.472002 7.940528 7.775841 4.816674 23 C 7.397072 5.391266 5.495941 14.497087 4.333354 24 C 2.453501 6.693219 8.587767 5.395767 5.548773 25 C 6.388786 1.323839 1.353296 11.703462 4.126699 26 C 3.743446 7.869663 9.652377 4.833095 6.836876 27 C 2.829326 6.498304 8.573116 4.834835 5.608796 28 C 4.877909 8.726029 10.574764 3.510855 7.935325 29 C 4.214539 7.507159 9.595793 3.512382 6.900801 30 C 5.071859 8.568675 10.553647 2.592162 7.968602 31 C 6.466815 9.698906 11.688222 1.163175 9.285940 32 H 3.329169 4.968880 6.100524 10.939214 2.143943 33 H 2.951405 2.731716 4.162123 9.440852 2.159829 34 H 4.055904 3.303033 3.920211 11.101910 2.194045 35 H 2.795995 5.288001 7.172059 9.316121 2.830288 36 H 4.063476 5.509224 6.983893 11.064582 2.767391 37 H 3.259818 6.386862 7.986379 10.144206 3.502097 38 H 3.782871 1.921802 4.055496 9.709734 1.934187 39 H 5.274207 3.558436 4.967589 11.522077 2.707975 40 H 7.583499 6.073427 5.796757 15.061158 4.731064 41 H 7.578961 5.317151 5.866981 13.988830 4.713754 42 H 6.398842 3.228127 2.151989 12.861083 4.013757 43 H 3.358569 7.331851 8.682590 7.747657 5.836285 44 H 7.091827 2.103190 2.149761 11.860823 4.960892 45 H 4.107136 8.280575 9.906116 5.634145 7.129227 46 H 2.447837 5.758886 7.916763 5.654755 4.827025 47 H 5.844703 9.673901 11.445782 3.492344 8.914514 48 H 4.843757 7.645934 9.794952 3.495262 7.227395 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564981 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237357 6.572784 6.146237 26 C 6.171154 6.702765 8.342748 6.607166 4.731104 27 C 5.219848 5.814763 7.061236 5.376996 4.120817 28 C 7.362439 7.829566 9.446204 7.682290 5.978376 29 C 6.582189 7.081405 8.331010 6.648924 5.506440 30 C 7.544770 8.000495 9.446838 7.705907 6.308196 31 C 8.919256 9.322067 10.745928 9.012095 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221859 2.408353 2.737249 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091748 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405299 5.620930 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035953 7.287603 6.982772 45 H 6.358565 6.879917 8.610863 6.914361 4.862321 46 H 4.565767 5.215286 6.215251 4.616260 3.711686 47 H 8.302443 8.732146 10.430346 8.657501 6.875674 48 H 7.044966 7.512986 8.580102 6.978010 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768868 4.309852 6.818476 4.531536 4.997267 22 C 6.660007 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269670 9.172503 25 C 4.903510 4.348003 7.244144 5.577243 5.081561 26 C 9.130872 9.162276 2.511289 10.496551 10.527540 27 C 8.118195 7.584797 2.481637 9.420200 8.956451 28 C 10.326407 10.156625 3.780552 11.684688 11.534944 29 C 9.439083 8.753269 3.761651 10.724064 10.114603 30 C 10.470789 9.979490 4.273669 11.794277 11.353726 31 C 11.816171 11.197162 5.702636 13.125257 12.561727 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025093 2.908342 4.931044 5.081358 4.228719 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698917 4.800970 7.092642 4.389420 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790816 4.899515 7.948319 6.361009 5.539905 45 H 9.254428 9.554120 2.745160 10.622522 10.893515 46 H 7.355431 6.624988 2.668190 8.612508 7.985083 47 H 11.257829 11.186759 4.656492 12.624889 12.563835 48 H 9.778567 8.835387 4.629256 11.008894 10.163593 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072183 8.852157 0.000000 24 C 7.805597 2.539339 9.806887 0.000000 25 C 2.089705 7.664053 5.631426 7.930236 0.000000 26 C 8.856865 3.029355 11.108787 1.403346 9.055428 27 C 7.956474 3.776032 9.766151 1.402929 7.724554 28 C 9.889604 4.412638 12.213302 2.425529 9.874056 29 C 9.089066 4.958491 11.000644 2.426026 8.664415 30 C 9.999953 5.220288 12.170218 2.803608 9.700687 31 C 11.223502 6.625641 13.440800 4.232594 10.773638 32 H 4.948958 4.213325 4.838797 5.688319 6.037979 33 H 3.201965 3.824648 6.133011 4.641718 3.870379 34 H 2.648002 4.605603 5.111625 6.043721 4.137127 35 H 6.404071 4.865818 5.735767 4.895352 6.522058 36 H 6.152003 5.780723 4.323227 6.395746 6.579451 37 H 7.008176 4.632923 5.936800 5.357812 7.591617 38 H 3.679110 5.669677 5.131056 5.619081 3.143057 39 H 4.692620 7.283769 3.373841 7.427696 4.288521 40 H 5.042609 8.511468 2.162420 9.983786 6.325007 41 H 5.782196 9.438059 2.144950 9.846251 5.548929 42 H 1.081164 6.942562 5.166382 8.195491 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470719 44 H 3.135245 8.483088 6.222855 8.493052 1.081409 45 H 9.018811 2.733368 11.352794 2.164893 9.444809 46 H 7.345089 4.039230 8.860556 2.146571 7.005656 47 H 10.746940 5.073335 13.203907 3.408825 10.792024 48 H 9.408226 5.900116 11.153554 3.409494 8.755295 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076873 7.519644 8.393288 33 H 5.726177 4.945071 6.825788 6.182910 7.027904 34 H 7.074092 6.498797 8.292013 7.805585 8.620827 35 H 6.231110 4.685977 7.171668 5.872403 7.023131 36 H 7.688616 6.364354 8.747765 7.604485 8.716473 37 H 6.514694 5.552890 7.612942 6.804244 7.744569 38 H 6.945518 5.268802 7.798535 6.343982 7.541471 39 H 8.815685 7.029234 9.702186 8.105280 9.391212 40 H 11.151694 10.242967 12.388789 11.574249 12.588357 41 H 11.226537 9.500007 12.161285 10.580474 11.872504 42 H 9.177973 8.508251 10.291293 9.696884 10.532888 43 H 2.922749 4.322028 4.258670 5.322878 5.301761 44 H 9.617008 8.136684 10.323272 8.954094 10.023375 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344788 3.257870 0.000000 34 H 9.981582 2.609182 1.779648 0.000000 35 H 8.265157 3.059497 4.253879 4.743353 0.000000 36 H 9.995835 2.499027 4.713879 4.530876 1.776339 37 H 9.054153 2.476453 4.852336 4.878294 1.774386 38 H 8.708017 4.034412 2.593438 3.459706 3.483187 39 H 10.540166 4.309261 4.529279 4.583338 3.537613 40 H 13.946086 4.494158 6.149471 4.651480 6.451208 41 H 13.017698 5.796714 6.603375 6.120600 5.557136 42 H 11.802748 4.912386 3.586337 2.548795 6.839655 43 H 6.636524 5.146413 4.666350 5.387863 5.922140 44 H 10.998683 6.969315 4.764618 5.189277 7.117452 45 H 4.581838 6.841831 5.922661 7.089240 6.698169 46 H 4.598652 5.572170 4.465203 5.997084 3.825548 47 H 2.674798 8.955087 7.710576 9.129070 8.192174 48 H 2.675887 8.048517 6.678414 8.332666 6.087600 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153659 4.698823 2.421693 0.000000 40 H 4.950460 6.147348 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778148 2.500402 4.299670 42 H 6.418891 7.185356 4.509751 5.359438 4.681562 43 H 6.816083 5.593360 6.664917 8.344931 9.350635 44 H 7.263222 8.337615 3.667694 4.675047 7.143744 45 H 8.000855 6.729508 7.468049 9.319548 11.188580 46 H 5.531473 4.937770 4.364810 6.013032 9.487902 47 H 9.734453 8.528163 8.826481 10.758991 13.290937 48 H 7.849060 7.215534 6.434530 8.081303 11.917111 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606892 0.000000 44 H 5.818808 4.166165 9.291843 0.000000 45 H 11.664044 9.217013 2.261042 10.089173 0.000000 46 H 8.481997 7.961318 4.792177 7.392968 4.297025 47 H 13.211950 11.101043 4.708316 11.248190 2.453833 48 H 10.525201 10.105735 6.344601 8.925532 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796992874 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3175. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2535 998. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 3175. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 2359 2252. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000505 -0.000002320 -0.000001662 2 9 0.000000343 -0.000001750 -0.000000320 3 9 -0.000000142 0.000001099 0.000000246 4 8 -0.000000308 0.000001176 0.000000496 5 7 0.000000235 -0.000000580 0.000001987 6 7 0.000000208 -0.000000101 -0.000001122 7 7 -0.000000464 0.000000363 0.000003103 8 7 -0.000000174 -0.000000497 0.000004138 9 7 -0.000000182 0.000001818 -0.000000530 10 6 0.000000051 0.000000131 0.000000162 11 6 0.000000149 -0.000000279 -0.000001260 12 6 0.000000109 -0.000000909 0.000001100 13 6 0.000000039 0.000000332 0.000000229 14 6 -0.000000070 0.000000833 -0.000002091 15 6 -0.000000019 -0.000000955 -0.000001236 16 6 0.000000030 -0.000000613 -0.000000067 17 6 -0.000000349 0.000001527 0.000000325 18 6 0.000000487 -0.000000924 -0.000001177 19 6 -0.000000002 -0.000000338 -0.000000166 20 6 -0.000000387 0.000001760 0.000000493 21 6 0.000000210 -0.000001720 0.000003292 22 6 0.000000455 -0.000002108 -0.000001696 23 6 -0.000000144 0.000000829 0.000000238 24 6 0.000000105 -0.000000359 -0.000001149 25 6 0.000000253 -0.000000017 0.000003760 26 6 -0.000000121 -0.000001078 -0.000001417 27 6 -0.000000186 0.000000782 -0.000000365 28 6 0.000000137 -0.000000560 -0.000000968 29 6 -0.000000475 0.000001455 -0.000000668 30 6 -0.000000100 0.000000756 -0.000000795 31 6 -0.000000129 0.000001377 -0.000000632 32 1 0.000000201 -0.000001030 -0.000001528 33 1 0.000000126 -0.000001114 0.000001097 34 1 0.000000326 -0.000001905 0.000000778 35 1 -0.000000219 0.000001552 -0.000001857 36 1 -0.000000167 0.000001183 -0.000002122 37 1 0.000000014 0.000000525 -0.000003083 38 1 -0.000000226 0.000001120 0.000001439 39 1 -0.000000419 0.000002230 0.000000605 40 1 0.000000223 -0.000001076 -0.000000270 41 1 -0.000000492 0.000002708 0.000000682 42 1 0.000000241 -0.000002284 0.000002906 43 1 0.000000530 -0.000002891 -0.000001741 44 1 -0.000000366 0.000000996 0.000004709 45 1 0.000000447 -0.000001992 -0.000001706 46 1 -0.000000203 0.000001434 -0.000000543 47 1 0.000000303 -0.000001020 -0.000001357 48 1 -0.000000385 0.000002437 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004709 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000327 RMS 0.000000073 Search for a local minimum. Step number 173 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 173 DE= 3.32D-11 DEPred=-8.00D-12 R=-4.15D+00 Trust test=-4.15D+00 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 173 172 171 170 169 168 167 166 165 164 RFO step: Lambda=-6.92863081D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.25724 0.74276 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002690 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 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0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 -0.00000 0.00000 -0.98591 D11 1.09985 -0.00000 0.00000 -0.00000 0.00000 1.09985 D12 -3.12375 0.00000 0.00000 -0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 -0.00000 0.00000 2.11949 D14 -2.07793 -0.00000 0.00000 -0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 -0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 -0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 -0.00000 -0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 -0.00000 -0.00000 -0.00000 0.03548 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 -0.00000 -0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 -0.00000 0.00000 -3.13421 D24 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D25 -3.14101 -0.00000 0.00000 -0.00000 0.00000 -3.14101 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13844 -0.00000 -0.00000 -0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 0.00000 -0.00000 0.00000 -0.91568 D31 1.25266 -0.00000 0.00000 -0.00000 0.00000 1.25266 D32 -2.98203 0.00000 0.00000 -0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 -0.00000 0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 0.00000 0.00000 -0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 -0.00000 0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 -0.00000 0.00000 -0.88582 D39 1.16052 -0.00000 -0.00000 -0.00000 -0.00000 1.16051 D40 -0.92405 0.00000 -0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 -0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 -0.00000 -0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 -0.00000 -0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 -0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 -0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 0.00000 -0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 -0.00000 -0.00000 -0.00000 1.13228 D48 -3.09425 0.00000 -0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 0.00000 -0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 -0.00000 -0.00000 -0.00000 -0.00000 -0.98340 D53 2.16436 -0.00000 0.00000 -0.00000 -0.00000 2.16436 D54 1.12674 0.00000 -0.00000 -0.00000 -0.00000 1.12674 D55 -0.97579 0.00000 -0.00000 -0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 -0.00000 -0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 -0.00000 -0.00000 -0.00000 -1.07080 D58 3.10985 -0.00000 -0.00000 -0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 -0.00000 -0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 -0.00000 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0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00001 0.00000 0.00001 -3.13584 D87 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05101 0.00000 0.00004 -0.00000 0.00004 -3.05097 D90 0.09118 0.00000 0.00004 -0.00000 0.00004 0.09122 D91 0.09483 0.00000 0.00005 -0.00000 0.00005 0.09487 D92 -3.04617 0.00000 0.00005 0.00000 0.00005 -3.04612 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 -0.00000 0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13679 D102 0.01184 0.00000 0.00001 -0.00000 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 -0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00001 -0.00000 0.00001 -3.13034 D105 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D107 -0.00338 -0.00000 -0.00000 0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 -0.00000 0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000178 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-2.996017D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572125 2 9 0 -3.568668 -1.110793 1.745515 3 9 0 -7.012476 -1.111383 -1.421986 4 8 0 -0.870879 0.268629 -1.268135 5 7 0 -2.116381 2.042199 0.709457 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807981 2.736013 -0.408244 8 7 0 -3.470231 3.763711 0.716456 9 7 0 8.641678 0.969520 -1.663926 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262739 12 6 0 -1.426310 0.804079 1.011947 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526562 -0.929586 15 6 0 0.475066 -1.390089 0.874461 16 6 0 -3.968622 -0.892781 0.471568 17 6 0 -3.517897 -0.263992 -1.770260 18 6 0 2.648261 -0.974211 1.063730 19 6 0 -5.305125 -1.117977 0.185329 20 6 0 -4.850770 -0.476835 -2.109093 21 6 0 -3.108927 2.666771 1.363142 22 6 0 2.400800 -1.320533 2.369779 23 6 0 -5.723943 -0.900683 -1.119202 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650081 3.756351 -0.359978 26 6 0 5.123703 -0.597705 1.256085 27 6 0 4.007702 -0.131762 -0.833827 28 6 0 6.332106 -0.203663 0.705805 29 6 0 5.211381 0.263987 -1.395396 30 6 0 6.383515 0.231323 -0.627072 31 6 0 7.628233 0.638166 -1.199050 32 1 0 -1.532964 -2.012616 1.028647 33 1 0 -0.366515 1.026408 1.160736 34 1 0 -1.844485 0.412604 1.939194 35 1 0 -0.148429 -2.116430 -1.697671 36 1 0 -1.795877 -2.689937 -1.362430 37 1 0 -0.407194 -3.492161 -0.607327 38 1 0 -1.058945 1.225548 -1.330609 39 1 0 -2.811905 0.059105 -2.526914 40 1 0 -5.991245 -1.450700 0.954947 41 1 0 -5.211341 -0.319945 -3.119401 42 1 0 -3.524137 2.297208 2.290471 43 1 0 3.083842 -1.358023 3.206305 44 1 0 -2.663334 4.517489 -1.128052 45 1 0 5.106110 -0.938997 2.285874 46 1 0 3.095987 -0.108492 -1.420080 47 1 0 7.239289 -0.232855 1.299867 48 1 0 5.250640 0.599906 -2.426226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082419 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939303 4.747275 6.551099 2.775889 1.351201 8 N 7.163230 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846967 15.793709 9.546551 11.068849 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965235 3.824600 6.104841 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144292 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195173 6.600192 25 C 7.080882 5.382007 6.622174 4.019268 2.089699 26 C 4.705557 8.721245 12.438761 6.561801 7.725717 27 C 4.975189 8.063057 11.079255 4.914212 6.679238 28 C 6.080284 9.996460 13.543608 7.483481 8.741901 29 C 6.293189 9.425741 12.301017 6.083592 7.828699 30 C 6.768107 10.318740 13.486561 7.282759 8.792827 31 C 8.193123 11.708968 14.746558 8.507422 10.028520 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283205 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942712 2.528822 5.192427 36 H 4.784362 3.910985 5.450530 3.101230 5.175766 37 H 3.818530 4.604530 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871159 3.451584 6.129383 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014984 6.383932 7.119384 4.613603 3.130920 45 H 4.437184 8.693289 12.674307 7.057884 7.971009 46 H 4.904183 7.446021 10.158091 3.987647 6.027369 47 H 6.780323 10.852710 14.535925 8.521792 9.646399 48 H 7.116509 9.905055 12.422601 6.238903 8.135460 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672048 12.655910 0.000000 10 C 3.229709 2.975671 4.499326 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418832 1.547212 13 C 4.671928 3.426352 4.411307 11.825720 1.535088 14 C 3.025941 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.314000 4.689486 12.924712 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222894 3.868109 20 C 6.836348 4.740659 5.279379 13.577050 3.844191 21 C 6.045943 2.198878 1.323639 12.252368 3.604398 22 C 2.314734 6.472003 7.940530 7.775840 4.816676 23 C 7.397071 5.391269 5.495946 14.497084 4.333354 24 C 2.453501 6.693212 8.587760 5.395767 5.548772 25 C 6.388781 1.323839 1.353296 11.703441 4.126699 26 C 3.743444 7.869683 9.652400 4.833095 6.836882 27 C 2.829328 6.498263 8.573071 4.834835 5.608783 28 C 4.877908 8.726042 10.574780 3.510855 7.935329 29 C 4.214540 7.507118 9.595747 3.512382 6.900788 30 C 5.071859 8.568662 10.553631 2.592162 7.968598 31 C 6.466816 9.698890 11.688203 1.163175 9.285936 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440842 2.159829 34 H 4.055903 3.303034 3.920211 11.101903 2.194045 35 H 2.795996 5.287999 7.172059 9.316127 2.830288 36 H 4.063476 5.509224 6.983895 11.064587 2.767392 37 H 3.259820 6.386861 7.986380 10.144214 3.502097 38 H 3.782867 1.921800 4.055495 9.709724 1.934187 39 H 5.274205 3.558436 4.967589 11.522074 2.707974 40 H 7.583498 6.073430 5.796763 15.061155 4.731064 41 H 7.578960 5.317153 5.866984 13.988827 4.713754 42 H 6.398839 3.228127 2.151990 12.861068 4.013758 43 H 3.358569 7.331850 8.682590 7.747655 5.836285 44 H 7.091822 2.103190 2.149762 11.860799 4.960892 45 H 4.107132 8.280617 9.906167 5.634146 7.129239 46 H 2.447841 5.758813 7.916689 5.654756 4.827001 47 H 5.844701 9.673930 11.445817 3.492344 8.914523 48 H 4.843760 7.645870 9.794881 3.495262 7.227377 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702780 8.342752 6.607154 4.731102 27 C 5.219850 5.814736 7.061226 5.377013 4.120818 28 C 7.362437 7.829577 9.446207 7.682282 5.978375 29 C 6.582191 7.081379 8.331000 6.648940 5.506441 30 C 7.544770 8.000487 9.446835 7.705911 6.308196 31 C 8.919257 9.322059 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358560 6.879950 8.610873 6.914337 4.862317 46 H 4.565771 5.215239 6.215233 4.616293 3.711689 47 H 8.302441 8.732167 10.430353 8.657486 6.875672 48 H 7.044969 7.512947 8.580088 6.978036 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997268 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348005 7.244141 5.577247 5.081564 26 C 9.130877 9.162280 2.511288 10.496554 10.527542 27 C 8.118186 7.584789 2.481637 9.420193 8.956444 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439074 8.753260 3.761651 10.724057 10.114596 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816168 11.197159 5.702636 13.125254 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125304 4.782725 4.170701 5.120301 35 H 4.560349 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389422 5.367628 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790820 4.899517 7.948316 6.361015 5.539909 45 H 9.254437 9.554126 2.745158 10.622529 10.893520 46 H 7.355416 6.624973 2.668190 8.612496 7.985071 47 H 11.257836 11.186764 4.656491 12.624895 12.563840 48 H 9.778554 8.835375 4.629256 11.008883 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805592 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631430 7.930229 0.000000 26 C 8.856887 3.029356 11.108789 1.403345 9.055450 27 C 7.956435 3.776030 9.766144 1.402929 7.724508 28 C 9.889620 4.412638 12.213304 2.425529 9.874071 29 C 9.089027 4.958489 11.000638 2.426025 8.664368 30 C 9.999940 5.220287 12.170216 2.803607 9.700671 31 C 11.223487 6.625640 13.440797 4.232594 10.773618 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641714 3.870379 34 H 2.648002 4.605606 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143056 39 H 4.692619 7.283770 3.373841 7.427694 4.288522 40 H 5.042613 8.511469 2.162420 9.983785 6.325012 41 H 5.782197 9.438059 2.144950 9.846249 5.548932 42 H 1.081164 6.942566 5.166383 8.195487 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222860 8.493044 1.081409 45 H 9.018859 2.733370 11.352799 2.164892 9.444856 46 H 7.345023 4.039228 8.860545 2.146571 7.005578 47 H 10.746972 5.073336 13.203911 3.408825 10.792057 48 H 9.408166 5.900113 11.153544 3.409494 8.755222 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076872 7.519646 8.393289 33 H 5.726196 4.945039 6.825801 6.182881 7.027896 34 H 7.074108 6.498774 8.292024 7.805563 8.620822 35 H 6.231098 4.685996 7.171660 5.872420 7.023135 36 H 7.688605 6.364370 8.747757 7.604500 8.716477 37 H 6.514675 5.552916 7.612929 6.804269 7.744575 38 H 6.945529 5.268775 7.798542 6.343957 7.541463 39 H 8.815688 7.029226 9.702188 8.105272 9.391209 40 H 11.151697 10.242960 12.388791 11.574242 12.588354 41 H 11.226538 9.500000 12.161286 10.580468 11.872501 42 H 9.177996 8.508215 10.291309 9.696848 10.532877 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617030 8.136635 10.323287 8.954043 10.023357 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344778 3.257869 0.000000 34 H 9.981575 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499026 4.713879 4.530876 1.776339 37 H 9.054160 2.476453 4.852336 4.878295 1.774386 38 H 8.708007 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309261 4.529279 4.583337 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796714 6.603376 6.120599 5.557135 42 H 11.802734 4.912387 3.586336 2.548796 6.839655 43 H 6.636522 5.146414 4.666351 5.387866 5.922140 44 H 10.998661 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841825 5.922700 7.089272 6.698146 46 H 4.598653 5.572175 4.465146 5.997043 3.825586 47 H 2.674798 8.955084 7.710601 9.129091 8.192159 48 H 2.675887 8.048521 6.678370 8.332633 6.087629 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000833 6.729470 7.468072 9.319554 11.188587 46 H 5.531502 4.937819 4.364760 6.013016 9.487890 47 H 9.734439 8.528139 8.826497 10.758997 13.290943 48 H 7.849085 7.215573 6.434491 8.081290 11.917101 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664047 9.217060 2.261049 10.089221 0.000000 46 H 8.481987 7.961258 4.792172 7.392887 4.297025 47 H 13.211953 11.101075 4.708317 11.248223 2.453834 48 H 10.525192 10.105680 6.344596 8.925452 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798488207 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2422. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3133 1664. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 2422. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000475 -0.000002388 -0.000001613 2 9 0.000000320 -0.000001744 -0.000000361 3 9 -0.000000232 0.000001079 0.000000222 4 8 -0.000000215 0.000001116 0.000000481 5 7 -0.000000037 -0.000000754 0.000002462 6 7 0.000000040 -0.000000206 -0.000001118 7 7 -0.000000073 0.000000286 0.000002846 8 7 0.000000051 -0.000000890 0.000004192 9 7 -0.000000369 0.000001764 -0.000000440 10 6 -0.000000047 0.000000048 0.000000133 11 6 0.000000076 -0.000000294 -0.000001228 12 6 0.000000154 -0.000001017 0.000001055 13 6 -0.000000097 0.000000328 0.000000146 14 6 -0.000000075 0.000000821 -0.000002129 15 6 0.000000268 -0.000000790 -0.000001319 16 6 0.000000144 -0.000000564 -0.000000096 17 6 -0.000000254 0.000001510 0.000000477 18 6 0.000000122 -0.000000925 -0.000001319 19 6 0.000000084 -0.000000358 -0.000000030 20 6 -0.000000317 0.000001796 0.000000435 21 6 0.000000144 -0.000001321 0.000003029 22 6 0.000000441 -0.000002154 -0.000001494 23 6 -0.000000163 0.000000843 0.000000205 24 6 0.000000123 -0.000000360 -0.000001084 25 6 -0.000000253 0.000000318 0.000004025 26 6 0.000000266 -0.000001017 -0.000001309 27 6 -0.000000148 0.000000878 -0.000000755 28 6 0.000000117 -0.000000478 -0.000001144 29 6 -0.000000241 0.000001427 -0.000000566 30 6 -0.000000181 0.000000733 -0.000000741 31 6 -0.000000069 0.000001377 -0.000000675 32 1 0.000000238 -0.000001019 -0.000001523 33 1 0.000000179 -0.000001098 0.000001096 34 1 0.000000316 -0.000001866 0.000000765 35 1 -0.000000223 0.000001546 -0.000001847 36 1 -0.000000140 0.000001189 -0.000002106 37 1 0.000000005 0.000000533 -0.000003084 38 1 -0.000000262 0.000001191 0.000001393 39 1 -0.000000431 0.000002236 0.000000608 40 1 0.000000198 -0.000001089 -0.000000258 41 1 -0.000000520 0.000002712 0.000000653 42 1 0.000000337 -0.000002239 0.000002761 43 1 0.000000589 -0.000002896 -0.000001682 44 1 -0.000000316 0.000000938 0.000004708 45 1 0.000000406 -0.000001970 -0.000001639 46 1 -0.000000241 0.000001378 -0.000000537 47 1 0.000000231 -0.000000988 -0.000001346 48 1 -0.000000419 0.000002380 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000102 RMS 0.000000023 Search for a local minimum. Step number 174 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 174 DE= -3.64D-11 DEPred=-3.00D-11 R= 1.21D+00 Trust test= 1.21D+00 RLast= 9.01D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 174 173 172 171 170 169 168 167 166 165 RFO step: Lambda=-8.82738165D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.72305 0.27695 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 0.00000 -0.00000 1.79304 A8 1.79126 0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 0.00000 -0.00000 1.87239 A21 1.94730 0.00000 -0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 -0.00000 0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 -0.00000 0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 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3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 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=-3.321581D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572123 2 9 0 -3.568668 -1.110796 1.745514 3 9 0 -7.012476 -1.111382 -1.421988 4 8 0 -0.870879 0.268632 -1.268135 5 7 0 -2.116382 2.042199 0.709461 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807983 2.736015 -0.408240 8 7 0 -3.470233 3.763709 0.716463 9 7 0 8.641681 0.969515 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262737 12 6 0 -1.426310 0.804078 1.011949 13 6 0 -3.036610 -0.461807 -0.473752 14 6 0 -0.805617 -2.526559 -0.929590 15 6 0 0.475067 -1.390089 0.874459 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517897 -0.263989 -1.770260 18 6 0 2.648261 -0.974210 1.063730 19 6 0 -5.305125 -1.117978 0.185328 20 6 0 -4.850770 -0.476833 -2.109093 21 6 0 -3.108928 2.666769 1.363147 22 6 0 2.400799 -1.320533 2.369778 23 6 0 -5.723943 -0.900682 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756351 -0.359972 26 6 0 5.123701 -0.597691 1.256090 27 6 0 4.007705 -0.131776 -0.833831 28 6 0 6.332104 -0.203651 0.705809 29 6 0 5.211384 0.263971 -1.395401 30 6 0 6.383516 0.231320 -0.627073 31 6 0 7.628235 0.638162 -1.199051 32 1 0 -1.532963 -2.012616 1.028644 33 1 0 -0.366516 1.026407 1.160737 34 1 0 -1.844485 0.412602 1.939195 35 1 0 -0.148429 -2.116426 -1.697674 36 1 0 -1.795877 -2.689934 -1.362433 37 1 0 -0.407193 -3.492159 -0.607332 38 1 0 -1.058946 1.225551 -1.330607 39 1 0 -2.811906 0.059108 -2.526913 40 1 0 -5.991245 -1.450701 0.954945 41 1 0 -5.211341 -0.319941 -3.119401 42 1 0 -3.524137 2.297204 2.290475 43 1 0 3.083841 -1.358025 3.206304 44 1 0 -2.663338 4.517491 -1.128045 45 1 0 5.106105 -0.938971 2.285882 46 1 0 3.095993 -0.108516 -1.420088 47 1 0 7.239286 -0.232833 1.299875 48 1 0 5.250646 0.599879 -2.426234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082417 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799543 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163228 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793710 9.546553 11.068854 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195174 6.600194 25 C 7.080881 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721243 12.438760 6.561799 7.725711 27 C 4.975189 8.063060 11.079257 4.914217 6.679248 28 C 6.080284 9.996459 13.543608 7.483480 8.741898 29 C 6.293190 9.425744 12.301019 6.083596 7.828710 30 C 6.768107 10.318741 13.486561 7.282761 8.792831 31 C 8.193124 11.708969 14.746559 8.507424 10.028524 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894018 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942712 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818531 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451583 6.129384 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189218 6.696123 44 H 8.014982 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693285 12.674306 7.057881 7.970997 46 H 4.904184 7.446026 10.158094 3.987656 6.027388 47 H 6.780323 10.852708 14.535924 8.521790 9.646392 48 H 7.116509 9.905059 12.422604 6.238909 8.135476 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672054 12.655916 0.000000 10 C 3.229709 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418835 1.547212 13 C 4.671929 3.426351 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100159 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924713 2.578071 17 C 5.500981 3.711998 4.733753 12.222445 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440609 19 C 6.852290 5.237898 5.242118 14.222895 3.868109 20 C 6.836349 4.740658 5.279379 13.577051 3.844191 21 C 6.045944 2.198878 1.323639 12.252373 3.604398 22 C 2.314734 6.472002 7.940529 7.775840 4.816675 23 C 7.397071 5.391268 5.495946 14.497085 4.333354 24 C 2.453501 6.693214 8.587762 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703448 4.126699 26 C 3.743444 7.869677 9.652394 4.833095 6.836880 27 C 2.829327 6.498275 8.573084 4.834835 5.608787 28 C 4.877908 8.726039 10.574775 3.510856 7.935328 29 C 4.214540 7.507130 9.595760 3.512382 6.900792 30 C 5.071859 8.568666 10.553636 2.592162 7.968600 31 C 6.466816 9.698895 11.688209 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440845 2.159829 34 H 4.055903 3.303034 3.920211 11.101905 2.194045 35 H 2.795995 5.288000 7.172059 9.316125 2.830288 36 H 4.063476 5.509224 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144212 3.502097 38 H 3.782868 1.921801 4.055496 9.709728 1.934187 39 H 5.274206 3.558436 4.967590 11.522075 2.707974 40 H 7.583498 6.073429 5.796762 15.061156 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398840 3.228127 2.151990 12.861072 4.013758 43 H 3.358569 7.331850 8.682589 7.747655 5.836285 44 H 7.091824 2.103190 2.149762 11.860807 4.960892 45 H 4.107133 8.280605 9.906152 5.634146 7.129236 46 H 2.447840 5.758834 7.916710 5.654756 4.827008 47 H 5.844701 9.673922 11.445807 3.492344 8.914521 48 H 4.843759 7.645889 9.794901 3.495262 7.227382 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583061 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702776 8.342751 6.607157 4.731103 27 C 5.219849 5.814744 7.061229 5.377008 4.120818 28 C 7.362438 7.829574 9.446207 7.682284 5.978375 29 C 6.582190 7.081387 8.331003 6.648935 5.506440 30 C 7.544770 8.000490 9.446837 7.705910 6.308196 31 C 8.919257 9.322062 10.745926 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358562 6.879940 8.610870 6.914344 4.862318 46 H 4.565770 5.215252 6.215238 4.616284 3.711688 47 H 8.302441 8.732161 10.430351 8.657491 6.875673 48 H 7.044968 7.512958 8.580093 6.978028 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081564 26 C 9.130875 9.162279 2.511289 10.496553 10.527541 27 C 8.118189 7.584791 2.481637 9.420195 8.956446 28 C 10.326409 10.156627 3.780551 11.684690 11.534946 29 C 9.439077 8.753263 3.761651 10.724059 10.114598 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816169 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579794 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367629 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948317 6.361014 5.539908 45 H 9.254434 9.554125 2.745159 10.622527 10.893518 46 H 7.355421 6.624977 2.668190 8.612499 7.985075 47 H 11.257834 11.186763 4.656491 12.624893 12.563839 48 H 9.778558 8.835379 4.629256 11.008887 10.163587 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805593 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631429 7.930231 0.000000 26 C 8.856880 3.029355 11.108788 1.403345 9.055444 27 C 7.956446 3.776030 9.766146 1.402929 7.724521 28 C 9.889615 4.412638 12.213303 2.425529 9.874067 29 C 9.089038 4.958489 11.000640 2.426026 8.664382 30 C 9.999944 5.220287 12.170217 2.803607 9.700676 31 C 11.223492 6.625641 13.440798 4.232594 10.773624 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641715 3.870379 34 H 2.648002 4.605605 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166384 8.195488 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470718 44 H 3.135245 8.483088 6.222859 8.493047 1.081409 45 H 9.018845 2.733369 11.352797 2.164892 9.444843 46 H 7.345042 4.039228 8.860548 2.146571 7.005600 47 H 10.746963 5.073336 13.203910 3.408825 10.792048 48 H 9.408183 5.900114 11.153547 3.409494 8.755243 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726191 4.945048 6.825798 6.182889 7.027899 34 H 7.074103 6.498780 8.292021 7.805569 8.620823 35 H 6.231101 4.685990 7.171662 5.872415 7.023134 36 H 7.688608 6.364366 8.747760 7.604495 8.716476 37 H 6.514680 5.552909 7.612932 6.804262 7.744573 38 H 6.945526 5.268783 7.798541 6.343964 7.541466 39 H 8.815687 7.029228 9.702188 8.105274 9.391210 40 H 11.151696 10.242962 12.388790 11.574244 12.588355 41 H 11.226538 9.500002 12.161286 10.580470 11.872502 42 H 9.177989 8.508225 10.291304 9.696858 10.532880 43 H 2.922750 4.322026 4.258670 5.322875 5.301759 44 H 9.617024 8.136649 10.323283 8.954058 10.023363 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257870 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499026 4.713879 4.530876 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309260 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802738 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666350 5.387864 5.922140 44 H 10.998668 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841827 5.922689 7.089262 6.698152 46 H 4.598653 5.572174 4.465162 5.997054 3.825575 47 H 2.674798 8.955085 7.710594 9.129085 8.192164 48 H 2.675887 8.048520 6.678383 8.332642 6.087621 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681566 43 H 6.816083 5.593359 6.664917 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000839 6.729480 7.468066 9.319552 11.188585 46 H 5.531494 4.937805 4.364775 6.013021 9.487894 47 H 9.734443 8.528146 8.826492 10.758995 13.290941 48 H 7.849078 7.215561 6.434502 8.081294 11.917104 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664046 9.217046 2.261047 10.089208 0.000000 46 H 8.481990 7.961275 4.792173 7.392910 4.297025 47 H 13.211953 11.101065 4.708317 11.248214 2.453834 48 H 10.525195 10.105696 6.344598 8.925476 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797897605 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.22D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 3373 1645. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 549. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2425 663. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000486 -0.000002377 -0.000001662 2 9 0.000000332 -0.000001746 -0.000000341 3 9 -0.000000179 0.000001088 0.000000235 4 8 -0.000000219 0.000001130 0.000000471 5 7 0.000000106 -0.000000783 0.000002298 6 7 0.000000087 -0.000000190 -0.000001132 7 7 -0.000000171 0.000000338 0.000002915 8 7 0.000000015 -0.000000760 0.000004115 9 7 -0.000000269 0.000001801 -0.000000486 10 6 0.000000009 0.000000071 0.000000148 11 6 0.000000109 -0.000000291 -0.000001217 12 6 0.000000150 -0.000001009 0.000001064 13 6 -0.000000038 0.000000333 0.000000177 14 6 -0.000000076 0.000000815 -0.000002121 15 6 0.000000137 -0.000000826 -0.000001256 16 6 0.000000063 -0.000000591 -0.000000056 17 6 -0.000000315 0.000001517 0.000000385 18 6 0.000000248 -0.000000925 -0.000001242 19 6 0.000000063 -0.000000348 -0.000000084 20 6 -0.000000360 0.000001778 0.000000469 21 6 0.000000119 -0.000001349 0.000003083 22 6 0.000000438 -0.000002132 -0.000001558 23 6 -0.000000160 0.000000843 0.000000203 24 6 0.000000103 -0.000000357 -0.000001119 25 6 -0.000000177 0.000000208 0.000004030 26 6 0.000000213 -0.000001026 -0.000001349 27 6 -0.000000117 0.000000876 -0.000000688 28 6 0.000000138 -0.000000470 -0.000001206 29 6 -0.000000212 0.000001436 -0.000000523 30 6 -0.000000077 0.000000771 -0.000000796 31 6 -0.000000351 0.000001281 -0.000000543 32 1 0.000000233 -0.000001020 -0.000001525 33 1 0.000000165 -0.000001106 0.000001094 34 1 0.000000308 -0.000001876 0.000000779 35 1 -0.000000217 0.000001551 -0.000001857 36 1 -0.000000150 0.000001188 -0.000002111 37 1 0.000000005 0.000000532 -0.000003085 38 1 -0.000000262 0.000001184 0.000001400 39 1 -0.000000416 0.000002239 0.000000608 40 1 0.000000210 -0.000001085 -0.000000260 41 1 -0.000000507 0.000002711 0.000000664 42 1 0.000000306 -0.000002259 0.000002820 43 1 0.000000577 -0.000002895 -0.000001697 44 1 -0.000000327 0.000000937 0.000004723 45 1 0.000000417 -0.000001985 -0.000001641 46 1 -0.000000233 0.000001396 -0.000000540 47 1 0.000000219 -0.000001006 -0.000001352 48 1 -0.000000426 0.000002390 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004723 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000013 Search for a local minimum. Step number 175 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 175 DE= 1.46D-11 DEPred=-3.32D-12 R=-4.38D+00 Trust test=-4.38D+00 RLast= 2.50D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 175 174 173 172 171 170 169 168 167 166 RFO step: Lambda=-1.58672914D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001384 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 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0.00000 0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 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-0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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=-1.182932D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568668 -1.110792 1.745516 3 9 0 -7.012476 -1.111384 -1.421985 4 8 0 -0.870879 0.268626 -1.268136 5 7 0 -2.116380 2.042200 0.709454 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807979 2.736012 -0.408248 8 7 0 -3.470228 3.763712 0.716451 9 7 0 8.641677 0.969524 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888938 -1.569575 0.262741 12 6 0 -1.426309 0.804079 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929584 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263994 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117977 0.185330 20 6 0 -4.850770 -0.476838 -2.109092 21 6 0 -3.108925 2.666773 1.363139 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900684 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650078 3.756350 -0.359983 26 6 0 5.123704 -0.597716 1.256082 27 6 0 4.007699 -0.131751 -0.833822 28 6 0 6.332107 -0.203673 0.705802 29 6 0 5.211378 0.263999 -1.395391 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628232 0.638170 -1.199049 32 1 0 -1.532964 -2.012615 1.028648 33 1 0 -0.366515 1.026408 1.160734 34 1 0 -1.844484 0.412606 1.939193 35 1 0 -0.148430 -2.116433 -1.697669 36 1 0 -1.795878 -2.689939 -1.362427 37 1 0 -0.407194 -3.492163 -0.607323 38 1 0 -1.058945 1.225546 -1.330610 39 1 0 -2.811905 0.059101 -2.526914 40 1 0 -5.991245 -1.450698 0.954948 41 1 0 -5.211341 -0.319948 -3.119400 42 1 0 -3.524136 2.297211 2.290468 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663331 4.517488 -1.128058 45 1 0 5.106113 -0.939018 2.285867 46 1 0 3.095983 -0.108473 -1.420073 47 1 0 7.239292 -0.232873 1.299861 48 1 0 5.250635 0.599928 -2.426218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799541 7 N 5.939304 4.747276 6.551100 2.775889 1.351201 8 N 7.163231 4.982916 6.394294 4.786526 2.190105 9 N 9.353917 12.846966 15.793708 9.546550 11.068845 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478722 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824600 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195173 6.600191 25 C 7.080883 5.382008 6.622175 4.019267 2.089699 26 C 4.705557 8.721246 12.438761 6.561802 7.725721 27 C 4.975188 8.063055 11.079254 4.914209 6.679229 28 C 6.080283 9.996461 13.543608 7.483482 8.741904 29 C 6.293189 9.425739 12.301016 6.083589 7.828691 30 C 6.768107 10.318739 13.486560 7.282758 8.792824 31 C 8.193123 11.708967 14.746558 8.507421 10.028516 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894019 7.443749 2.593844 2.073045 34 H 3.416209 2.308909 6.350449 3.354936 2.059554 35 H 4.380740 4.956296 6.942712 2.528821 5.192426 36 H 4.784362 3.910985 5.450530 3.101230 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871160 3.451585 6.129384 4.880429 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014984 6.383933 7.119386 4.613603 3.130920 45 H 4.437184 8.693291 12.674308 7.057887 7.971018 46 H 4.904183 7.446018 10.158089 3.987641 6.027354 47 H 6.780323 10.852712 14.535926 8.521795 9.646405 48 H 7.116508 9.905052 12.422599 6.238898 8.135447 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672044 12.655904 0.000000 10 C 3.229708 2.975671 4.499327 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426352 4.411308 11.825719 1.535088 14 C 3.025941 5.382493 7.026888 10.100161 2.552973 15 C 1.298271 4.886957 6.492456 8.871568 2.557872 16 C 5.521372 4.314000 4.689487 12.924711 2.578071 17 C 5.500980 3.711999 4.733753 12.222443 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852290 5.237900 5.242120 14.222893 3.868109 20 C 6.836348 4.740660 5.279380 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252363 3.604398 22 C 2.314734 6.472003 7.940530 7.775839 4.816676 23 C 7.397071 5.391269 5.495947 14.497084 4.333354 24 C 2.453501 6.693211 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703435 4.126699 26 C 3.743443 7.869687 9.652405 4.833095 6.836883 27 C 2.829328 6.498253 8.573061 4.834835 5.608780 28 C 4.877908 8.726045 10.574783 3.510855 7.935330 29 C 4.214541 7.507108 9.595736 3.512382 6.900786 30 C 5.071859 8.568658 10.553627 2.592162 7.968597 31 C 6.466816 9.698886 11.688198 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440839 2.159829 34 H 4.055903 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.287999 7.172058 9.316128 2.830287 36 H 4.063477 5.509225 6.983896 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144216 3.502097 38 H 3.782866 1.921800 4.055495 9.709722 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073431 5.796765 15.061155 4.731064 41 H 7.578959 5.317153 5.866985 13.988826 4.713754 42 H 6.398839 3.228127 2.151990 12.861064 4.013758 43 H 3.358569 7.331850 8.682590 7.747654 5.836285 44 H 7.091821 2.103190 2.149762 11.860793 4.960892 45 H 4.107131 8.280626 9.906178 5.634146 7.129242 46 H 2.447842 5.758796 7.916671 5.654756 4.826996 47 H 5.844700 9.673936 11.445824 3.492344 8.914525 48 H 4.843761 7.645855 9.794864 3.495262 7.227373 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702784 8.342753 6.607151 4.731102 27 C 5.219850 5.814730 7.061224 5.377017 4.120819 28 C 7.362437 7.829580 9.446208 7.682280 5.978374 29 C 6.582191 7.081373 8.330998 6.648944 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919257 9.322057 10.745923 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358559 6.879957 8.610875 6.914332 4.862317 46 H 4.565772 5.215227 6.215229 4.616301 3.711689 47 H 8.302440 8.732171 10.430354 8.657483 6.875672 48 H 7.044970 7.512938 8.580085 6.978042 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309853 6.818474 4.531540 4.997269 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903515 4.348006 7.244140 5.577248 5.081565 26 C 9.130878 9.162280 2.511288 10.496555 10.527542 27 C 8.118184 7.584787 2.481637 9.420191 8.956443 28 C 10.326411 10.156628 3.780551 11.684692 11.534947 29 C 9.439072 8.753259 3.761651 10.724056 10.114595 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893080 4.125304 4.782725 4.170701 5.120300 35 H 4.560350 3.845791 4.092857 5.579794 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367628 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790821 4.899518 7.948315 6.361016 5.539910 45 H 9.254439 9.554128 2.745158 10.622531 10.893521 46 H 7.355413 6.624970 2.668190 8.612493 7.985069 47 H 11.257837 11.186766 4.656491 12.624896 12.563841 48 H 9.778551 8.835372 4.629256 11.008881 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631431 7.930227 0.000000 26 C 8.856891 3.029356 11.108790 1.403345 9.055454 27 C 7.956425 3.776029 9.766143 1.402929 7.724497 28 C 9.889623 4.412638 12.213304 2.425529 9.874074 29 C 9.089018 4.958488 11.000636 2.426025 8.664357 30 C 9.999937 5.220286 12.170215 2.803607 9.700666 31 C 11.223483 6.625640 13.440797 4.232593 10.773613 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648003 4.605607 5.111624 6.043719 4.137127 35 H 6.404071 4.865816 5.735766 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579453 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679108 5.669677 5.131058 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042614 8.511470 2.162420 9.983784 6.325013 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166384 8.195486 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222862 8.493042 1.081409 45 H 9.018869 2.733370 11.352800 2.164892 9.444867 46 H 7.345007 4.039227 8.860543 2.146571 7.005560 47 H 10.746979 5.073336 13.203912 3.408825 10.792064 48 H 9.408152 5.900113 11.153542 3.409494 8.755204 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726200 4.945031 6.825804 6.182874 7.027894 34 H 7.074111 6.498768 8.292027 7.805557 8.620820 35 H 6.231095 4.686000 7.171658 5.872424 7.023136 36 H 7.688602 6.364374 8.747756 7.604503 8.716478 37 H 6.514671 5.552923 7.612926 6.804275 7.744576 38 H 6.945531 5.268769 7.798544 6.343951 7.541461 39 H 8.815689 7.029224 9.702189 8.105270 9.391209 40 H 11.151698 10.242959 12.388792 11.574240 12.588354 41 H 11.226539 9.499999 12.161287 10.580466 11.872501 42 H 9.178000 8.508206 10.291312 9.696840 10.532874 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617035 8.136623 10.323290 8.954031 10.023352 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981573 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499026 4.713879 4.530876 1.776339 37 H 9.054162 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309260 4.529279 4.583337 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796714 6.603376 6.120599 5.557135 42 H 11.802730 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387866 5.922139 44 H 10.998655 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922708 7.089279 6.698140 46 H 4.598653 5.572176 4.465133 5.997033 3.825595 47 H 2.674798 8.955084 7.710606 9.129096 8.192156 48 H 2.675887 8.048522 6.678360 8.332624 6.087635 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950460 6.147349 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509749 5.359438 4.681566 43 H 6.816083 5.593358 6.664916 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143751 45 H 8.000828 6.729462 7.468077 9.319556 11.188589 46 H 5.531509 4.937830 4.364749 6.013013 9.487888 47 H 9.734436 8.528134 8.826500 10.758998 13.290944 48 H 7.849091 7.215582 6.434482 8.081287 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818814 4.166165 9.291842 0.000000 45 H 11.664048 9.217070 2.261051 10.089232 0.000000 46 H 8.481985 7.961243 4.792171 7.392867 4.297024 47 H 13.211954 11.101081 4.708318 11.248230 2.453834 48 H 10.525190 10.105667 6.344595 8.925434 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798886968 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1883. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2535 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 764. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3055 1660. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.39D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000002398 -0.000001625 2 9 0.000000321 -0.000001741 -0.000000368 3 9 -0.000000234 0.000001077 0.000000220 4 8 -0.000000192 0.000001109 0.000000471 5 7 -0.000000031 -0.000000770 0.000002456 6 7 0.000000026 -0.000000225 -0.000001131 7 7 -0.000000034 0.000000278 0.000002850 8 7 0.000000060 -0.000000904 0.000004175 9 7 -0.000000332 0.000001782 -0.000000456 10 6 -0.000000050 0.000000039 0.000000140 11 6 0.000000071 -0.000000292 -0.000001213 12 6 0.000000156 -0.000001032 0.000001059 13 6 -0.000000109 0.000000323 0.000000134 14 6 -0.000000081 0.000000812 -0.000002136 15 6 0.000000272 -0.000000768 -0.000001298 16 6 0.000000145 -0.000000564 -0.000000088 17 6 -0.000000253 0.000001508 0.000000481 18 6 0.000000107 -0.000000919 -0.000001305 19 6 0.000000098 -0.000000359 -0.000000020 20 6 -0.000000317 0.000001798 0.000000435 21 6 0.000000134 -0.000001274 0.000003012 22 6 0.000000432 -0.000002157 -0.000001488 23 6 -0.000000167 0.000000849 0.000000199 24 6 0.000000107 -0.000000358 -0.000001086 25 6 -0.000000305 0.000000313 0.000004080 26 6 0.000000345 -0.000001010 -0.000001295 27 6 -0.000000119 0.000000907 -0.000000835 28 6 0.000000122 -0.000000442 -0.000001257 29 6 -0.000000137 0.000001424 -0.000000495 30 6 -0.000000081 0.000000771 -0.000000789 31 6 -0.000000321 0.000001284 -0.000000563 32 1 0.000000248 -0.000001013 -0.000001527 33 1 0.000000175 -0.000001101 0.000001094 34 1 0.000000311 -0.000001857 0.000000768 35 1 -0.000000221 0.000001547 -0.000001851 36 1 -0.000000136 0.000001191 -0.000002103 37 1 0.000000002 0.000000534 -0.000003086 38 1 -0.000000270 0.000001207 0.000001374 39 1 -0.000000429 0.000002237 0.000000610 40 1 0.000000197 -0.000001091 -0.000000253 41 1 -0.000000521 0.000002713 0.000000648 42 1 0.000000343 -0.000002232 0.000002757 43 1 0.000000598 -0.000002898 -0.000001674 44 1 -0.000000313 0.000000931 0.000004711 45 1 0.000000400 -0.000001974 -0.000001623 46 1 -0.000000245 0.000001373 -0.000000535 47 1 0.000000195 -0.000000995 -0.000001339 48 1 -0.000000443 0.000002367 -0.000000234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004711 RMS 0.000001282 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 0.000000029 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= -5.00D-11 DEPred=-1.18D-12 R= 4.23D+01 Trust test= 4.23D+01 RLast= 4.59D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 176 175 174 173 172 171 170 169 168 167 RFO step: Lambda=-1.20804181D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004544 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12112 D3 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D5 -2.79782 0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 -0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 0.00000 0.00000 0.00000 0.00000 1.09985 D12 -3.12375 -0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 -0.00000 0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 0.00000 0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 -0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00696 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11995 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98202 -0.00000 0.00000 -0.00000 -0.00000 -2.98202 D33 -2.98591 -0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 -0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92405 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 -0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11795 D61 1.06270 -0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 0.00000 -0.00001 -0.00001 1.93529 D64 -1.23683 -0.00000 0.00000 -0.00001 -0.00001 -1.23684 D65 -2.16756 -0.00000 0.00000 -0.00001 -0.00001 -2.16756 D66 0.94350 -0.00000 0.00000 -0.00001 -0.00001 0.94349 D67 -0.10284 -0.00000 0.00000 -0.00001 -0.00001 -0.10285 D68 3.00821 -0.00000 0.00000 -0.00001 -0.00001 3.00821 D69 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 0.00000 0.00000 0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 0.00000 0.00000 0.00705 D75 0.00424 0.00000 0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 -0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05096 -0.00000 0.00000 -0.00007 -0.00007 -3.05103 D90 0.09123 -0.00000 0.00000 -0.00007 -0.00007 0.09116 D91 0.09488 -0.00000 0.00000 -0.00008 -0.00008 0.09481 D92 -3.04611 -0.00000 0.00000 -0.00008 -0.00008 -3.04619 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13035 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00001 0.00001 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13751 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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 0.000045 0.000004 NO Predicted change in Energy=-1.254619D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720586 2.572116 2 9 0 -3.568667 -1.110804 1.745509 3 9 0 -7.012475 -1.111376 -1.421992 4 8 0 -0.870880 0.268643 -1.268132 5 7 0 -2.116386 2.042196 0.709474 6 7 0 1.546306 -1.023601 0.239124 7 7 0 -1.807990 2.736019 -0.408222 8 7 0 -3.470242 3.763702 0.716487 9 7 0 8.641687 0.969496 -1.663930 10 6 0 -1.557701 -0.217209 -0.142854 11 6 0 -0.888936 -1.569572 0.262729 12 6 0 -1.426311 0.804075 1.011954 13 6 0 -3.036610 -0.461803 -0.473753 14 6 0 -0.805614 -2.526550 -0.929604 15 6 0 0.475068 -1.390089 0.874452 16 6 0 -3.968621 -0.892784 0.471564 17 6 0 -3.517897 -0.263979 -1.770260 18 6 0 2.648262 -0.974210 1.063726 19 6 0 -5.305124 -1.117979 0.185323 20 6 0 -4.850770 -0.476821 -2.109094 21 6 0 -3.108933 2.666759 1.363165 22 6 0 2.400798 -1.320536 2.369774 23 6 0 -5.723942 -0.900676 -1.119206 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650094 3.756353 -0.359948 26 6 0 5.123692 -0.597635 1.256107 27 6 0 4.007719 -0.131835 -0.833852 28 6 0 6.332097 -0.203601 0.705825 29 6 0 5.211400 0.263907 -1.395422 30 6 0 6.383521 0.231310 -0.627076 31 6 0 7.628241 0.638147 -1.199055 32 1 0 -1.532961 -2.012620 1.028633 33 1 0 -0.366517 1.026406 1.160743 34 1 0 -1.844484 0.412592 1.939199 35 1 0 -0.148426 -2.116413 -1.697685 36 1 0 -1.795874 -2.689923 -1.362449 37 1 0 -0.407190 -3.492152 -0.607351 38 1 0 -1.058950 1.225561 -1.330600 39 1 0 -2.811906 0.059124 -2.526912 40 1 0 -5.991243 -1.450707 0.954939 41 1 0 -5.211342 -0.319924 -3.119401 42 1 0 -3.524141 2.297189 2.290492 43 1 0 3.083840 -1.358034 3.206300 44 1 0 -2.663351 4.517497 -1.128017 45 1 0 5.106088 -0.938863 2.285916 46 1 0 3.096015 -0.108617 -1.420123 47 1 0 7.239270 -0.232738 1.299906 48 1 0 5.250670 0.599769 -2.426270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082412 3.622692 6.201601 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128019 4.799547 7 N 5.939298 4.747272 6.551095 2.775890 1.351201 8 N 7.163222 4.982909 6.394286 4.786527 2.190105 9 N 9.353918 12.846971 15.793713 9.546559 11.068870 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834541 3.096783 6.367571 2.392257 3.840714 12 C 3.678901 2.965561 6.387353 2.407070 1.449358 13 C 5.018247 2.372638 4.138672 2.419707 2.918365 14 C 3.914637 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228881 1.352935 3.591432 3.737841 3.478719 17 C 6.258849 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255692 9.976344 4.400750 5.650315 19 C 6.534256 2.334420 2.344899 4.868036 4.519899 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965226 3.824595 6.104838 4.205184 1.342587 22 C 1.712817 6.005681 10.150417 5.144291 5.871074 23 C 7.495343 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633727 11.135702 5.195176 6.600199 25 C 7.080876 5.382001 6.622167 4.019269 2.089699 26 C 4.705557 8.721236 12.438758 6.561791 7.725687 27 C 4.975190 8.063070 11.079264 4.914235 6.679291 28 C 6.080284 9.996453 13.543606 7.483474 8.741880 29 C 6.293191 9.425754 12.301026 6.083613 7.828751 30 C 6.768108 10.318744 13.486564 7.282765 8.792843 31 C 8.193125 11.708972 14.746562 8.507429 10.028538 32 H 2.769297 2.339077 6.069833 3.304185 4.108987 33 H 3.283200 3.894018 7.443748 2.593843 2.073045 34 H 3.416199 2.308908 6.350450 3.354937 2.059553 35 H 4.380743 4.956297 6.942714 2.528822 5.192428 36 H 4.784365 3.910986 5.450531 3.101229 5.175765 37 H 3.818535 4.604531 7.068347 3.846455 5.940066 38 H 5.212959 4.606488 6.396412 0.977224 2.438641 39 H 6.468246 4.493885 4.498411 2.322931 3.858824 40 H 6.935514 2.570878 2.609187 5.840919 5.222561 41 H 8.358547 5.195308 2.598399 4.755336 5.460646 42 H 5.871149 3.451580 6.129382 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189218 6.696122 44 H 8.014978 6.383926 7.119376 4.613605 3.130920 45 H 4.437185 8.693271 12.674301 7.057866 7.970948 46 H 4.904185 7.446045 10.158105 3.987690 6.027462 47 H 6.780323 10.852698 14.535920 8.521779 9.646358 48 H 7.116510 9.905075 12.422614 6.238934 8.135540 6 7 8 9 10 6 N 0.000000 7 N 5.079872 0.000000 8 N 6.950677 2.254814 0.000000 9 N 7.611734 10.672074 12.655940 0.000000 10 C 3.229711 2.975671 4.499326 10.380244 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574090 2.427960 3.608926 10.418845 1.547212 13 C 4.671930 3.426350 4.411304 11.825725 1.535088 14 C 3.025939 5.382493 7.026887 10.100153 2.552973 15 C 1.298270 4.886959 6.492456 8.871567 2.557872 16 C 5.521374 4.313996 4.689481 12.924717 2.578070 17 C 5.500982 3.711996 4.733751 12.222449 2.548138 18 C 1.377212 5.982525 7.746255 6.865803 4.440609 19 C 6.852291 5.237895 5.242112 14.222898 3.868109 20 C 6.836350 4.740656 5.279375 13.577055 3.844191 21 C 6.045947 2.198878 1.323639 12.252391 3.604398 22 C 2.314734 6.472001 7.940526 7.775841 4.816674 23 C 7.397072 5.391265 5.495940 14.497089 4.333354 24 C 2.453501 6.693222 8.587769 5.395767 5.548774 25 C 6.388788 1.323839 1.353296 11.703472 4.126699 26 C 3.743446 7.869654 9.652365 4.833095 6.836873 27 C 2.829325 6.498324 8.573136 4.834834 5.608803 28 C 4.877910 8.726023 10.574755 3.510855 7.935323 29 C 4.214538 7.507178 9.595813 3.512382 6.900806 30 C 5.071859 8.568682 10.553653 2.592161 7.968604 31 C 6.466815 9.698914 11.688230 1.163175 9.285942 32 H 3.329169 4.968880 6.100523 10.939213 2.143943 33 H 2.951407 2.731716 4.162123 9.440856 2.159829 34 H 4.055905 3.303033 3.920210 11.101913 2.194046 35 H 2.795994 5.288001 7.172060 9.316119 2.830288 36 H 4.063475 5.509223 6.983893 11.064580 2.767391 37 H 3.259817 6.386862 7.986379 10.144203 3.502097 38 H 3.782873 1.921802 4.055497 9.709740 1.934187 39 H 5.274208 3.558436 4.967589 11.522080 2.707975 40 H 7.583499 6.073426 5.796755 15.061160 4.731064 41 H 7.578962 5.317150 5.866981 13.988832 4.713754 42 H 6.398842 3.228127 2.151989 12.861089 4.013757 43 H 3.358569 7.331851 8.682588 7.747658 5.836284 44 H 7.091830 2.103190 2.149761 11.860835 4.960892 45 H 4.107138 8.280556 9.906092 5.634144 7.129221 46 H 2.447835 5.758919 7.916798 5.654755 4.827036 47 H 5.844703 9.673889 11.445766 3.492344 8.914510 48 H 4.843756 7.645964 9.794984 3.495262 7.227404 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583057 6.195844 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564982 7.047596 5.331954 3.584022 25 C 5.644013 3.477888 4.237356 6.572784 6.146238 26 C 6.171155 6.702757 8.342745 6.607171 4.731105 27 C 5.219847 5.814775 7.061241 5.376988 4.120817 28 C 7.362440 7.829561 9.446203 7.682294 5.978376 29 C 6.582188 7.081416 8.331014 6.648917 5.506439 30 C 7.544770 8.000497 9.446840 7.705906 6.308196 31 C 8.919256 9.322071 10.745930 9.012093 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766333 1.089913 2.829853 4.236489 3.124686 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221859 2.408354 2.737248 3.781973 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091748 3.427674 5.621360 6.467096 41 H 5.628821 5.714712 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405299 5.620930 43 H 4.948970 5.461806 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035952 7.287603 6.982773 45 H 6.358568 6.879902 8.610859 6.914372 4.862323 46 H 4.565765 5.215308 6.215259 4.616245 3.711685 47 H 8.302444 8.732136 10.430343 8.657508 6.875675 48 H 7.044964 7.513003 8.580110 6.977999 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768868 4.309853 6.818476 4.531535 4.997267 22 C 6.660006 7.299805 1.373659 8.012122 8.564891 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803910 1.470274 9.269671 9.172504 25 C 4.903509 4.348002 7.244145 5.577241 5.081559 26 C 9.130870 9.162275 2.511289 10.496549 10.527539 27 C 8.118199 7.584802 2.481637 9.420204 8.956455 28 C 10.326405 10.156625 3.780552 11.684687 11.534944 29 C 9.439087 8.753273 3.761651 10.724068 10.114607 30 C 10.470790 9.979492 4.273670 11.794278 11.353727 31 C 11.816172 11.197165 5.702636 13.125258 12.561729 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125306 4.782723 4.170702 5.120302 35 H 4.560351 3.845792 4.092857 5.579796 4.996955 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025092 2.908342 4.931045 5.081358 4.228718 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698917 4.800971 7.092641 4.389420 5.367628 43 H 7.578420 8.339427 2.219836 8.919565 9.591037 44 H 5.790814 4.899514 7.948321 6.361007 5.539903 45 H 9.254423 9.554117 2.745160 10.622519 10.893513 46 H 7.355439 6.624995 2.668190 8.612514 7.985089 47 H 11.257825 11.186757 4.656492 12.624886 12.563834 48 H 9.778573 8.835394 4.629256 11.008900 10.163599 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072182 8.852156 0.000000 24 C 7.805598 2.539339 9.806888 0.000000 25 C 2.089705 7.664052 5.631424 7.930239 0.000000 26 C 8.856853 3.029355 11.108785 1.403346 9.055418 27 C 7.956491 3.776033 9.766154 1.402929 7.724575 28 C 9.889596 4.412638 12.213301 2.425529 9.874049 29 C 9.089084 4.958492 11.000648 2.426026 8.664437 30 C 9.999958 5.220289 12.170220 2.803608 9.700695 31 C 11.223508 6.625642 13.440801 4.232594 10.773647 32 H 4.948958 4.213325 4.838797 5.688319 6.037978 33 H 3.201965 3.824647 6.133010 4.641719 3.870379 34 H 2.648002 4.605600 5.111625 6.043721 4.137127 35 H 6.404072 4.865818 5.735768 4.895351 6.522059 36 H 6.152003 5.780724 4.323227 6.395746 6.579450 37 H 7.008176 4.632924 5.936800 5.357811 7.591616 38 H 3.679111 5.669677 5.131055 5.619084 3.143057 39 H 4.692621 7.283769 3.373841 7.427697 4.288521 40 H 5.042608 8.511467 2.162420 9.983786 6.325005 41 H 5.782197 9.438058 2.144950 9.846252 5.548928 42 H 1.081164 6.942559 5.166382 8.195491 3.149278 43 H 7.612262 1.080614 9.823248 2.949017 8.470718 44 H 3.135245 8.483087 6.222853 8.493056 1.081409 45 H 9.018789 2.733367 11.352791 2.164893 9.444787 46 H 7.345119 4.039231 8.860561 2.146571 7.005692 47 H 10.746924 5.073335 13.203905 3.408825 10.792009 48 H 9.408254 5.900117 11.153559 3.409494 8.755329 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719465 2.452977 2.453515 1.428987 32 H 6.809182 6.140467 8.076874 7.519643 8.393288 33 H 5.726168 4.945086 6.825781 6.182923 7.027908 34 H 7.074083 6.498807 8.292007 7.805594 8.620829 35 H 6.231115 4.685968 7.171672 5.872395 7.023129 36 H 7.688621 6.364347 8.747769 7.604478 8.716472 37 H 6.514703 5.552878 7.612949 6.804233 7.744567 38 H 6.945514 5.268815 7.798532 6.343995 7.541476 39 H 8.815684 7.029239 9.702186 8.105285 9.391215 40 H 11.151691 10.242970 12.388787 11.574252 12.588358 41 H 11.226536 9.500010 12.161285 10.580478 11.872506 42 H 9.177961 8.508266 10.291284 9.696900 10.532892 43 H 2.922748 4.322030 4.258669 5.322880 5.301762 44 H 9.616998 8.136706 10.323266 8.954118 10.023384 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344791 3.257870 0.000000 34 H 9.981584 2.609182 1.779648 0.000000 35 H 8.265155 3.059497 4.253878 4.743353 0.000000 36 H 9.995833 2.499027 4.713879 4.530876 1.776339 37 H 9.054150 2.476453 4.852337 4.878294 1.774386 38 H 8.708022 4.034413 2.593438 3.459706 3.483187 39 H 10.540168 4.309260 4.529279 4.583339 3.537613 40 H 13.946087 4.494158 6.149471 4.651480 6.451208 41 H 13.017700 5.796714 6.603375 6.120600 5.557136 42 H 11.802752 4.912385 3.586336 2.548795 6.839655 43 H 6.636525 5.146413 4.666349 5.387860 5.922140 44 H 10.998693 6.969314 4.764618 5.189277 7.117452 45 H 4.581838 6.841834 5.922643 7.089224 6.698180 46 H 4.598652 5.572167 4.465229 5.997102 3.825530 47 H 2.674798 8.955088 7.710564 9.129060 8.192181 48 H 2.675887 8.048515 6.678434 8.332681 6.087588 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153658 4.698823 2.421692 0.000000 40 H 4.950461 6.147349 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778147 2.500402 4.299670 42 H 6.418891 7.185356 4.509752 5.359440 4.681562 43 H 6.816084 5.593360 6.664918 8.344931 9.350634 44 H 7.263221 8.337615 3.667694 4.675047 7.143741 45 H 8.000866 6.729525 7.468039 9.319545 11.188576 46 H 5.531459 4.937748 4.364834 6.013040 9.487907 47 H 9.734460 8.528174 8.826474 10.758990 13.290934 48 H 7.849049 7.215516 6.434549 8.081310 11.917116 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606889 0.000000 44 H 5.818807 4.166165 9.291844 0.000000 45 H 11.664043 9.216990 2.261039 10.089151 0.000000 46 H 8.482003 7.961345 4.792179 7.393006 4.297025 47 H 13.211949 11.101027 4.708315 11.248175 2.453832 48 H 10.525206 10.105760 6.344603 8.925569 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740330 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796423124 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 3572. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3572. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000517 -0.000002317 -0.000001643 2 9 0.000000333 -0.000001752 -0.000000330 3 9 -0.000000172 0.000001096 0.000000238 4 8 -0.000000298 0.000001168 0.000000510 5 7 0.000000196 -0.000000726 0.000002200 6 7 0.000000123 -0.000000103 -0.000001116 7 7 -0.000000365 0.000000338 0.000002986 8 7 -0.000000005 -0.000000629 0.000004054 9 7 -0.000000222 0.000001805 -0.000000511 10 6 0.000000037 0.000000118 0.000000124 11 6 0.000000143 -0.000000280 -0.000001235 12 6 0.000000142 -0.000000941 0.000001065 13 6 0.000000000 0.000000333 0.000000252 14 6 -0.000000078 0.000000842 -0.000002076 15 6 0.000000063 -0.000000931 -0.000001307 16 6 0.000000081 -0.000000598 -0.000000096 17 6 -0.000000338 0.000001523 0.000000351 18 6 0.000000377 -0.000000951 -0.000001201 19 6 -0.000000000 -0.000000342 -0.000000144 20 6 -0.000000359 0.000001771 0.000000473 21 6 0.000000151 -0.000001552 0.000003181 22 6 0.000000442 -0.000002125 -0.000001623 23 6 -0.000000145 0.000000821 0.000000242 24 6 0.000000058 -0.000000368 -0.000001159 25 6 -0.000000006 0.000000201 0.000003899 26 6 0.000000098 -0.000001054 -0.000001361 27 6 -0.000000158 0.000000838 -0.000000513 28 6 0.000000181 -0.000000483 -0.000001185 29 6 -0.000000296 0.000001458 -0.000000579 30 6 -0.000000089 0.000000736 -0.000000751 31 6 -0.000000254 0.000001341 -0.000000577 32 1 0.000000198 -0.000001031 -0.000001536 33 1 0.000000141 -0.000001101 0.000001099 34 1 0.000000324 -0.000001903 0.000000777 35 1 -0.000000216 0.000001552 -0.000001861 36 1 -0.000000166 0.000001180 -0.000002125 37 1 0.000000018 0.000000522 -0.000003084 38 1 -0.000000230 0.000001113 0.000001456 39 1 -0.000000425 0.000002232 0.000000605 40 1 0.000000217 -0.000001079 -0.000000269 41 1 -0.000000497 0.000002709 0.000000683 42 1 0.000000266 -0.000002304 0.000002882 43 1 0.000000553 -0.000002892 -0.000001717 44 1 -0.000000337 0.000000958 0.000004713 45 1 0.000000413 -0.000001992 -0.000001664 46 1 -0.000000238 0.000001409 -0.000000539 47 1 0.000000234 -0.000001012 -0.000001361 48 1 -0.000000411 0.000002403 -0.000000228 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004713 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000231 RMS 0.000000044 Search for a local minimum. Step number 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= 9.78D-11 DEPred=-1.25D-11 R=-7.79D+00 Trust test=-7.79D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 177 176 175 174 173 172 171 170 169 168 RFO step: Lambda=-2.64884095D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40950 0.59050 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000177 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-1.700089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572122 2 9 0 -3.568668 -1.110797 1.745513 3 9 0 -7.012476 -1.111381 -1.421988 4 8 0 -0.870879 0.268633 -1.268134 5 7 0 -2.116382 2.042198 0.709463 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807983 2.736015 -0.408237 8 7 0 -3.470233 3.763708 0.716466 9 7 0 8.641681 0.969513 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262736 12 6 0 -1.426311 0.804078 1.011950 13 6 0 -3.036610 -0.461807 -0.473752 14 6 0 -0.805616 -2.526558 -0.929592 15 6 0 0.475067 -1.390089 0.874458 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517897 -0.263988 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850770 -0.476830 -2.109093 21 6 0 -3.108928 2.666767 1.363149 22 6 0 2.400799 -1.320534 2.369778 23 6 0 -5.723943 -0.900681 -1.119203 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650084 3.756352 -0.359969 26 6 0 5.123699 -0.597682 1.256092 27 6 0 4.007707 -0.131785 -0.833835 28 6 0 6.332103 -0.203643 0.705811 29 6 0 5.211386 0.263961 -1.395404 30 6 0 6.383517 0.231319 -0.627073 31 6 0 7.628235 0.638161 -1.199052 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366516 1.026407 1.160739 34 1 0 -1.844485 0.412600 1.939196 35 1 0 -0.148429 -2.116424 -1.697675 36 1 0 -1.795876 -2.689933 -1.362435 37 1 0 -0.407192 -3.492158 -0.607334 38 1 0 -1.058946 1.225552 -1.330605 39 1 0 -2.811906 0.059111 -2.526913 40 1 0 -5.991245 -1.450703 0.954944 41 1 0 -5.211341 -0.319938 -3.119401 42 1 0 -3.524138 2.297202 2.290477 43 1 0 3.083841 -1.358026 3.206304 44 1 0 -2.663338 4.517492 -1.128041 45 1 0 5.106103 -0.938954 2.285887 46 1 0 3.095996 -0.108532 -1.420094 47 1 0 7.239283 -0.232817 1.299879 48 1 0 5.250649 0.599862 -2.426240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799544 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163227 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793710 9.546553 11.068855 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600194 25 C 7.080880 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561798 7.725707 27 C 4.975189 8.063061 11.079258 4.914219 6.679254 28 C 6.080284 9.996458 13.543607 7.483478 8.741894 29 C 6.293190 9.425746 12.301019 6.083599 7.828715 30 C 6.768107 10.318741 13.486562 7.282761 8.792832 31 C 8.193124 11.708969 14.746559 8.507424 10.028525 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818532 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451584 6.129383 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696123 44 H 8.014981 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693284 12.674305 7.057878 7.970989 46 H 4.904184 7.446029 10.158095 3.987661 6.027399 47 H 6.780323 10.852707 14.535923 8.521788 9.646386 48 H 7.116509 9.905061 12.422605 6.238913 8.135485 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672055 12.655918 0.000000 10 C 3.229710 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418836 1.547212 13 C 4.671929 3.426351 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689486 12.924713 2.578071 17 C 5.500981 3.711998 4.733752 12.222445 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440609 19 C 6.852290 5.237899 5.242118 14.222895 3.868109 20 C 6.836349 4.740658 5.279378 13.577051 3.844191 21 C 6.045944 2.198878 1.323639 12.252375 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693215 8.587763 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703449 4.126699 26 C 3.743444 7.869673 9.652389 4.833095 6.836879 27 C 2.829327 6.498281 8.573091 4.834835 5.608789 28 C 4.877909 8.726035 10.574771 3.510855 7.935327 29 C 4.214540 7.507136 9.595767 3.512382 6.900794 30 C 5.071859 8.568667 10.553637 2.592162 7.968600 31 C 6.466815 9.698896 11.688210 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440847 2.159829 34 H 4.055904 3.303034 3.920211 11.101906 2.194045 35 H 2.795995 5.288000 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983895 11.064585 2.767392 37 H 3.259819 6.386861 7.986380 10.144210 3.502097 38 H 3.782868 1.921801 4.055496 9.709728 1.934187 39 H 5.274206 3.558436 4.967589 11.522075 2.707974 40 H 7.583499 6.073430 5.796762 15.061156 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398841 3.228127 2.151990 12.861074 4.013758 43 H 3.358569 7.331850 8.682589 7.747656 5.836285 44 H 7.091824 2.103190 2.149761 11.860809 4.960892 45 H 4.107134 8.280597 9.906142 5.634145 7.129233 46 H 2.447839 5.758846 7.916723 5.654755 4.827012 47 H 5.844702 9.673916 11.445800 3.492344 8.914519 48 H 4.843759 7.645899 9.794913 3.495262 7.227385 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702773 8.342750 6.607159 4.731103 27 C 5.219849 5.814749 7.061231 5.377005 4.120818 28 C 7.362438 7.829572 9.446206 7.682285 5.978375 29 C 6.582190 7.081391 8.331005 6.648932 5.506440 30 C 7.544770 8.000491 9.446837 7.705909 6.308196 31 C 8.919256 9.322063 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358563 6.879934 8.610868 6.914348 4.862319 46 H 4.565769 5.215261 6.215241 4.616278 3.711688 47 H 8.302442 8.732157 10.430349 8.657493 6.875673 48 H 7.044967 7.512965 8.580095 6.978024 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531538 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081563 26 C 9.130875 9.162278 2.511289 10.496552 10.527541 27 C 8.118190 7.584793 2.481637 9.420196 8.956448 28 C 10.326409 10.156626 3.780551 11.684690 11.534945 29 C 9.439078 8.753264 3.761651 10.724061 10.114599 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816169 11.197161 5.702636 13.125255 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389422 5.367628 43 H 7.578421 8.339427 2.219836 8.919567 9.591038 44 H 5.790819 4.899517 7.948317 6.361014 5.539908 45 H 9.254432 9.554123 2.745159 10.622526 10.893517 46 H 7.355423 6.624980 2.668190 8.612501 7.985077 47 H 11.257832 11.186762 4.656491 12.624892 12.563838 48 H 9.778560 8.835380 4.629256 11.008888 10.163588 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805594 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631429 7.930231 0.000000 26 C 8.856876 3.029355 11.108788 1.403345 9.055439 27 C 7.956452 3.776031 9.766147 1.402929 7.724528 28 C 9.889612 4.412638 12.213303 2.425529 9.874063 29 C 9.089045 4.958490 11.000641 2.426026 8.664389 30 C 9.999945 5.220287 12.170217 2.803607 9.700677 31 C 11.223493 6.625640 13.440798 4.232593 10.773626 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641716 3.870379 34 H 2.648002 4.605604 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942563 5.166383 8.195488 3.149278 43 H 7.612265 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483087 6.222859 8.493047 1.081409 45 H 9.018836 2.733369 11.352796 2.164893 9.444833 46 H 7.345053 4.039229 8.860550 2.146571 7.005614 47 H 10.746956 5.073335 13.203909 3.408825 10.792040 48 H 9.408194 5.900114 11.153548 3.409494 8.755255 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076872 7.519645 8.393289 33 H 5.726187 4.945054 6.825795 6.182895 7.027900 34 H 7.074100 6.498785 8.292019 7.805573 8.620824 35 H 6.231103 4.685987 7.171664 5.872412 7.023133 36 H 7.688610 6.364363 8.747761 7.604493 8.716475 37 H 6.514684 5.552904 7.612935 6.804257 7.744572 38 H 6.945523 5.268787 7.798538 6.343968 7.541466 39 H 8.815687 7.029230 9.702187 8.105276 9.391211 40 H 11.151695 10.242964 12.388790 11.574245 12.588355 41 H 11.226537 9.500003 12.161286 10.580470 11.872502 42 H 9.177985 8.508231 10.291301 9.696865 10.532882 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617019 8.136657 10.323279 8.954066 10.023364 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344782 3.257870 0.000000 34 H 9.981578 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530876 1.776339 37 H 9.054157 2.476453 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309261 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802740 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666350 5.387864 5.922140 44 H 10.998670 6.969315 4.764617 5.189277 7.117450 45 H 4.581838 6.841828 5.922681 7.089257 6.698157 46 H 4.598652 5.572173 4.465173 5.997062 3.825568 47 H 2.674798 8.955086 7.710589 9.129081 8.192166 48 H 2.675887 8.048519 6.678391 8.332648 6.087615 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143748 45 H 8.000844 6.729488 7.468061 9.319551 11.188584 46 H 5.531489 4.937796 4.364783 6.013024 9.487895 47 H 9.734446 8.528150 8.826489 10.758994 13.290940 48 H 7.849074 7.215554 6.434509 8.081296 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818811 4.166165 9.291842 0.000000 45 H 11.664046 9.217038 2.261046 10.089198 0.000000 46 H 8.481992 7.961286 4.792174 7.392924 4.297025 47 H 13.211952 11.101059 4.708317 11.248206 2.453833 48 H 10.525196 10.105705 6.344599 8.925488 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797852352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1451 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1634. Iteration 1 A^-1*A deviation from orthogonality is 2.34D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000485 -0.000002388 -0.000001634 2 9 0.000000323 -0.000001744 -0.000000356 3 9 -0.000000224 0.000001080 0.000000225 4 8 -0.000000219 0.000001125 0.000000480 5 7 -0.000000045 -0.000000697 0.000002410 6 7 0.000000050 -0.000000200 -0.000001139 7 7 -0.000000096 0.000000292 0.000002868 8 7 0.000000001 -0.000000867 0.000004241 9 7 -0.000000342 0.000001772 -0.000000453 10 6 -0.000000043 0.000000058 0.000000132 11 6 0.000000087 -0.000000299 -0.000001237 12 6 0.000000152 -0.000001008 0.000001063 13 6 -0.000000088 0.000000329 0.000000142 14 6 -0.000000075 0.000000821 -0.000002131 15 6 0.000000232 -0.000000799 -0.000001282 16 6 0.000000134 -0.000000568 -0.000000089 17 6 -0.000000263 0.000001510 0.000000465 18 6 0.000000158 -0.000000929 -0.000001296 19 6 0.000000075 -0.000000357 -0.000000041 20 6 -0.000000321 0.000001793 0.000000444 21 6 0.000000154 -0.000001366 0.000003058 22 6 0.000000435 -0.000002146 -0.000001496 23 6 -0.000000160 0.000000843 0.000000202 24 6 0.000000133 -0.000000359 -0.000001079 25 6 -0.000000168 0.000000250 0.000003974 26 6 0.000000254 -0.000001020 -0.000001304 27 6 -0.000000147 0.000000876 -0.000000752 28 6 0.000000109 -0.000000472 -0.000001166 29 6 -0.000000213 0.000001428 -0.000000552 30 6 -0.000000120 0.000000758 -0.000000779 31 6 -0.000000172 0.000001343 -0.000000626 32 1 0.000000234 -0.000001020 -0.000001521 33 1 0.000000175 -0.000001103 0.000001096 34 1 0.000000316 -0.000001871 0.000000768 35 1 -0.000000225 0.000001545 -0.000001845 36 1 -0.000000139 0.000001190 -0.000002105 37 1 0.000000005 0.000000533 -0.000003083 38 1 -0.000000259 0.000001187 0.000001394 39 1 -0.000000433 0.000002234 0.000000610 40 1 0.000000199 -0.000001089 -0.000000258 41 1 -0.000000517 0.000002712 0.000000656 42 1 0.000000334 -0.000002234 0.000002758 43 1 0.000000583 -0.000002895 -0.000001690 44 1 -0.000000324 0.000000957 0.000004698 45 1 0.000000406 -0.000001974 -0.000001651 46 1 -0.000000243 0.000001384 -0.000000537 47 1 0.000000228 -0.000000998 -0.000001342 48 1 -0.000000428 0.000002383 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004698 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000016 Search for a local minimum. Step number 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= -5.00D-11 DEPred=-1.70D-11 R= 2.94D+00 Trust test= 2.94D+00 RLast= 8.98D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 178 177 176 175 174 173 172 171 170 169 RFO step: Lambda=-3.50341147D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73194 0.26806 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000750 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000050 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.842448D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720582 2.572121 2 9 0 -3.568668 -1.110800 1.745512 3 9 0 -7.012475 -1.111380 -1.421990 4 8 0 -0.870879 0.268636 -1.268133 5 7 0 -2.116384 2.042198 0.709466 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807985 2.736016 -0.408233 8 7 0 -3.470236 3.763707 0.716472 9 7 0 8.641683 0.969507 -1.663929 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888936 -1.569573 0.262734 12 6 0 -1.426311 0.804077 1.011951 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805615 -2.526556 -0.929595 15 6 0 0.475067 -1.390088 0.874457 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517897 -0.263985 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305125 -1.117979 0.185325 20 6 0 -4.850770 -0.476828 -2.109094 21 6 0 -3.108930 2.666765 1.363154 22 6 0 2.400799 -1.320533 2.369777 23 6 0 -5.723942 -0.900680 -1.119205 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650087 3.756352 -0.359962 26 6 0 5.123697 -0.597669 1.256096 27 6 0 4.007710 -0.131799 -0.833840 28 6 0 6.332101 -0.203632 0.705815 29 6 0 5.211390 0.263946 -1.395409 30 6 0 6.383518 0.231316 -0.627074 31 6 0 7.628237 0.638156 -1.199053 32 1 0 -1.532963 -2.012618 1.028640 33 1 0 -0.366517 1.026407 1.160741 34 1 0 -1.844485 0.412598 1.939197 35 1 0 -0.148428 -2.116421 -1.697678 36 1 0 -1.795876 -2.689930 -1.362439 37 1 0 -0.407191 -3.492156 -0.607339 38 1 0 -1.058947 1.225555 -1.330603 39 1 0 -2.811906 0.059115 -2.526913 40 1 0 -5.991244 -1.450705 0.954942 41 1 0 -5.211341 -0.319934 -3.119401 42 1 0 -3.524140 2.297198 2.290481 43 1 0 3.083840 -1.358027 3.206303 44 1 0 -2.663341 4.517494 -1.128033 45 1 0 5.106099 -0.938929 2.285895 46 1 0 3.096001 -0.108556 -1.420102 47 1 0 7.239279 -0.232796 1.299886 48 1 0 5.250655 0.599836 -2.426249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082414 3.622694 6.201602 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128017 4.799545 7 N 5.939299 4.747275 6.551098 2.775890 1.351201 8 N 7.163225 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846970 15.793711 9.546555 11.068860 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678903 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965230 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195175 6.600196 25 C 7.080878 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721241 12.438759 6.561796 7.725702 27 C 4.975189 8.063064 11.079260 4.914224 6.679265 28 C 6.080284 9.996457 13.543607 7.483477 8.741891 29 C 6.293190 9.425748 12.301021 6.083603 7.828726 30 C 6.768107 10.318742 13.486562 7.282762 8.792836 31 C 8.193124 11.708970 14.746560 8.507426 10.028530 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593844 2.073045 34 H 3.416203 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942712 2.528822 5.192427 36 H 4.784364 3.910985 5.450530 3.101230 5.175766 37 H 3.818533 4.604530 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871153 3.451583 6.129383 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696122 44 H 8.014980 6.383931 7.119382 4.613604 3.130920 45 H 4.437184 8.693281 12.674304 7.057875 7.970978 46 H 4.904184 7.446033 10.158098 3.987669 6.027417 47 H 6.780323 10.852705 14.535922 8.521786 9.646379 48 H 7.116509 9.905065 12.422607 6.238919 8.135501 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672061 12.655925 0.000000 10 C 3.229710 2.975671 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418839 1.547212 13 C 4.671930 3.426351 4.411306 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100156 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689485 12.924715 2.578071 17 C 5.500981 3.711997 4.733752 12.222446 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242117 14.222896 3.868109 20 C 6.836349 4.740658 5.279378 13.577052 3.844191 21 C 6.045945 2.198878 1.323639 12.252380 3.604398 22 C 2.314734 6.472001 7.940527 7.775841 4.816674 23 C 7.397072 5.391267 5.495944 14.497086 4.333354 24 C 2.453501 6.693217 8.587765 5.395767 5.548773 25 C 6.388785 1.323839 1.353296 11.703457 4.126699 26 C 3.743445 7.869668 9.652383 4.833095 6.836877 27 C 2.829326 6.498294 8.573104 4.834835 5.608793 28 C 4.877909 8.726032 10.574768 3.510855 7.935326 29 C 4.214539 7.507149 9.595781 3.512382 6.900798 30 C 5.071859 8.568672 10.553643 2.592162 7.968601 31 C 6.466815 9.698902 11.688217 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440851 2.159829 34 H 4.055905 3.303034 3.920211 11.101909 2.194045 35 H 2.795995 5.288000 7.172059 9.316122 2.830288 36 H 4.063476 5.509224 6.983895 11.064583 2.767392 37 H 3.259818 6.386861 7.986380 10.144207 3.502097 38 H 3.782869 1.921801 4.055496 9.709732 1.934187 39 H 5.274207 3.558435 4.967589 11.522077 2.707974 40 H 7.583499 6.073429 5.796761 15.061158 4.731064 41 H 7.578961 5.317152 5.866983 13.988829 4.713754 42 H 6.398842 3.228127 2.151990 12.861080 4.013758 43 H 3.358569 7.331849 8.682588 7.747656 5.836284 44 H 7.091826 2.103190 2.149762 11.860817 4.960892 45 H 4.107135 8.280586 9.906129 5.634145 7.129230 46 H 2.447838 5.758867 7.916744 5.654755 4.827019 47 H 5.844702 9.673909 11.445791 3.492344 8.914517 48 H 4.843758 7.645918 9.794933 3.495262 7.227391 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564981 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702769 8.342749 6.607163 4.731104 27 C 5.219848 5.814757 7.061234 5.377000 4.120817 28 C 7.362439 7.829570 9.446205 7.682287 5.978375 29 C 6.582190 7.081399 8.331007 6.648928 5.506440 30 C 7.544770 8.000493 9.446838 7.705908 6.308196 31 C 8.919256 9.322066 10.745927 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358564 6.879926 8.610866 6.914354 4.862320 46 H 4.565768 5.215274 6.215246 4.616268 3.711687 47 H 8.302442 8.732152 10.430348 8.657497 6.875674 48 H 7.044966 7.512976 8.580099 6.978016 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309853 6.818475 4.531538 4.997268 22 C 6.660007 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244143 5.577246 5.081563 26 C 9.130874 9.162277 2.511289 10.496552 10.527540 27 C 8.118193 7.584795 2.481637 9.420198 8.956450 28 C 10.326408 10.156626 3.780552 11.684689 11.534945 29 C 9.439081 8.753267 3.761651 10.724063 10.114601 30 C 10.470789 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197162 5.702636 13.125256 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389422 5.367628 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790818 4.899516 7.948318 6.361013 5.539907 45 H 9.254430 9.554122 2.745159 10.622524 10.893516 46 H 7.355428 6.624984 2.668190 8.612505 7.985080 47 H 11.257831 11.186761 4.656491 12.624891 12.563837 48 H 9.778564 8.835384 4.629256 11.008891 10.163591 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631428 7.930234 0.000000 26 C 8.856870 3.029355 11.108787 1.403345 9.055433 27 C 7.956464 3.776031 9.766149 1.402929 7.724542 28 C 9.889608 4.412638 12.213303 2.425529 9.874060 29 C 9.089056 4.958490 11.000643 2.426026 8.664403 30 C 9.999950 5.220288 12.170218 2.803608 9.700683 31 C 11.223498 6.625641 13.440799 4.232594 10.773632 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641717 3.870379 34 H 2.648002 4.605603 5.111624 6.043721 4.137127 35 H 6.404071 4.865818 5.735766 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619080 3.143056 39 H 4.692620 7.283769 3.373841 7.427696 4.288522 40 H 5.042611 8.511468 2.162420 9.983786 6.325010 41 H 5.782197 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942562 5.166383 8.195490 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483086 6.222858 8.493050 1.081409 45 H 9.018824 2.733369 11.352795 2.164893 9.444821 46 H 7.345072 4.039229 8.860553 2.146571 7.005636 47 H 10.746948 5.073335 13.203908 3.408825 10.792032 48 H 9.408211 5.900115 11.153551 3.409494 8.755276 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393289 33 H 5.726183 4.945064 6.825792 6.182904 7.027903 34 H 7.074096 6.498792 8.292017 7.805580 8.620826 35 H 6.231107 4.685982 7.171666 5.872407 7.023132 36 H 7.688613 6.364358 8.747763 7.604488 8.716474 37 H 6.514689 5.552896 7.612938 6.804250 7.744570 38 H 6.945520 5.268795 7.798536 6.343975 7.541469 39 H 8.815686 7.029232 9.702187 8.105278 9.391212 40 H 11.151695 10.242966 12.388789 11.574247 12.588356 41 H 11.226537 9.500005 12.161285 10.580472 11.872503 42 H 9.177979 8.508242 10.291298 9.696875 10.532886 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617013 8.136671 10.323275 8.954081 10.023370 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344786 3.257870 0.000000 34 H 9.981581 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253878 4.743353 0.000000 36 H 9.995836 2.499026 4.713879 4.530876 1.776339 37 H 9.054154 2.476453 4.852336 4.878295 1.774386 38 H 8.708014 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583338 3.537612 40 H 13.946086 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802745 4.912387 3.586336 2.548795 6.839654 43 H 6.636524 5.146414 4.666349 5.387863 5.922141 44 H 10.998677 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841830 5.922671 7.089248 6.698163 46 H 4.598652 5.572171 4.465189 5.997074 3.825557 47 H 2.674798 8.955086 7.710583 9.129076 8.192170 48 H 2.675887 8.048518 6.678404 8.332658 6.087607 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816084 5.593360 6.664916 8.344931 9.350635 44 H 7.263223 8.337615 3.667694 4.675048 7.143747 45 H 8.000849 6.729497 7.468055 9.319549 11.188582 46 H 5.531480 4.937782 4.364797 6.013028 9.487899 47 H 9.734450 8.528156 8.826484 10.758993 13.290939 48 H 7.849067 7.215543 6.434520 8.081300 11.917108 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664045 9.217025 2.261044 10.089185 0.000000 46 H 8.481995 7.961303 4.792175 7.392947 4.297025 47 H 13.211951 11.101051 4.708316 11.248197 2.453833 48 H 10.525199 10.105722 6.344600 8.925511 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797222624 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.89D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3501 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2405 722. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000474 -0.000002389 -0.000001624 2 9 0.000000309 -0.000001735 -0.000000385 3 9 -0.000000275 0.000001073 0.000000213 4 8 -0.000000202 0.000001116 0.000000484 5 7 -0.000000204 -0.000000740 0.000002657 6 7 -0.000000039 -0.000000218 -0.000001140 7 7 0.000000029 0.000000262 0.000002734 8 7 0.000000085 -0.000001043 0.000004310 9 7 -0.000000338 0.000001780 -0.000000454 10 6 -0.000000090 0.000000027 0.000000120 11 6 0.000000066 -0.000000302 -0.000001226 12 6 0.000000184 -0.000001054 0.000001043 13 6 -0.000000156 0.000000327 0.000000124 14 6 -0.000000077 0.000000829 -0.000002134 15 6 0.000000336 -0.000000768 -0.000001328 16 6 0.000000207 -0.000000547 -0.000000118 17 6 -0.000000209 0.000001501 0.000000546 18 6 0.000000027 -0.000000944 -0.000001363 19 6 0.000000104 -0.000000361 0.000000015 20 6 -0.000000285 0.000001807 0.000000409 21 6 0.000000151 -0.000001252 0.000002964 22 6 0.000000425 -0.000002174 -0.000001392 23 6 -0.000000164 0.000000842 0.000000204 24 6 0.000000167 -0.000000360 -0.000001065 25 6 -0.000000310 0.000000410 0.000004004 26 6 0.000000445 -0.000001022 -0.000001271 27 6 -0.000000108 0.000000956 -0.000000904 28 6 0.000000140 -0.000000401 -0.000001453 29 6 0.000000059 0.000001461 -0.000000406 30 6 -0.000000036 0.000000784 -0.000000808 31 6 -0.000000532 0.000001221 -0.000000462 32 1 0.000000242 -0.000001015 -0.000001525 33 1 0.000000190 -0.000001091 0.000001097 34 1 0.000000320 -0.000001857 0.000000753 35 1 -0.000000229 0.000001540 -0.000001839 36 1 -0.000000129 0.000001190 -0.000002101 37 1 0.000000005 0.000000534 -0.000003084 38 1 -0.000000260 0.000001194 0.000001391 39 1 -0.000000444 0.000002230 0.000000609 40 1 0.000000187 -0.000001089 -0.000000258 41 1 -0.000000530 0.000002709 0.000000645 42 1 0.000000375 -0.000002217 0.000002687 43 1 0.000000610 -0.000002894 -0.000001665 44 1 -0.000000308 0.000000941 0.000004691 45 1 0.000000384 -0.000002011 -0.000001636 46 1 -0.000000286 0.000001398 -0.000000521 47 1 0.000000165 -0.000001031 -0.000001355 48 1 -0.000000473 0.000002386 -0.000000186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004691 RMS 0.000001286 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 0.000000055 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= 0.00D+00 DEPred=-1.84D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 179 178 177 176 175 174 173 172 171 170 RFO step: Lambda=-3.16068333D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10996 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13341 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79781 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 -0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 -0.00000 -0.00000 -0.98591 D11 1.09985 0.00000 0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 0.00000 0.00000 -0.00000 -0.00000 -3.12375 D13 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 D14 -2.07793 0.00000 0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 0.00000 -0.00000 -0.00000 0.03547 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D25 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 -0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98202 0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16052 0.00000 0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 0.00000 0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 -0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 0.00000 -0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 0.00000 -0.00000 -0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 -0.00000 0.00000 -0.00000 -0.00000 -0.98340 D53 2.16436 -0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 0.00000 0.00000 -0.00000 -0.00000 1.12674 D55 -0.97580 0.00000 0.00000 -0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 -0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 -0.00000 -0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 -0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 0.00000 -0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 0.00000 -0.00000 -0.00000 -3.11796 D61 1.06270 0.00000 0.00000 -0.00000 -0.00000 1.06270 D62 -1.02642 0.00000 0.00000 -0.00000 -0.00000 -1.02642 D63 1.93529 0.00000 0.00000 0.00001 0.00001 1.93531 D64 -1.23684 0.00000 0.00000 0.00001 0.00001 -1.23683 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94349 0.00000 0.00000 0.00001 0.00001 0.94350 D67 -0.10284 0.00000 0.00000 0.00001 0.00001 -0.10283 D68 3.00821 0.00000 0.00000 0.00001 0.00001 3.00822 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00142 D86 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13583 D87 3.13892 -0.00000 0.00000 -0.00001 -0.00001 3.13891 D88 0.00166 0.00000 0.00000 0.00001 0.00001 0.00166 D89 -3.05100 0.00000 0.00000 0.00010 0.00010 -3.05090 D90 0.09119 0.00000 0.00000 0.00010 0.00010 0.09129 D91 0.09484 0.00000 0.00000 0.00011 0.00011 0.09495 D92 -3.04615 0.00000 0.00000 0.00011 0.00011 -3.04604 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00001 0.00001 -3.13678 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01186 D103 0.00421 -0.00000 0.00000 0.00001 0.00001 0.00421 D104 -3.13035 0.00000 0.00000 0.00001 0.00001 -3.13033 D105 3.13763 -0.00000 0.00000 -0.00001 -0.00001 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00001 -0.00001 3.13249 D112 -0.00575 -0.00000 0.00000 -0.00001 -0.00001 -0.00576 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000065 0.000004 NO Predicted change in Energy=-2.572700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720579 2.572134 2 9 0 -3.568669 -1.110778 1.745523 3 9 0 -7.012478 -1.111389 -1.421978 4 8 0 -0.870878 0.268611 -1.268141 5 7 0 -2.116374 2.042202 0.709437 6 7 0 1.546301 -1.023605 0.239137 7 7 0 -1.807971 2.736006 -0.408270 8 7 0 -3.470215 3.763719 0.716423 9 7 0 8.641667 0.969550 -1.663917 10 6 0 -1.557700 -0.217219 -0.142854 11 6 0 -0.888939 -1.569579 0.262750 12 6 0 -1.426306 0.804083 1.011937 13 6 0 -3.036610 -0.461814 -0.473749 14 6 0 -0.805621 -2.526576 -0.929567 15 6 0 0.475065 -1.390090 0.874470 16 6 0 -3.968623 -0.892777 0.471574 17 6 0 -3.517896 -0.264008 -1.770259 18 6 0 2.648259 -0.974213 1.063735 19 6 0 -5.305126 -1.117972 0.185337 20 6 0 -4.850770 -0.476852 -2.109090 21 6 0 -3.108916 2.666783 1.363118 22 6 0 2.400801 -1.320532 2.369785 23 6 0 -5.723944 -0.900689 -1.119196 24 6 0 3.942808 -0.566295 0.498535 25 6 0 -2.650067 3.756348 -0.360012 26 6 0 5.123714 -0.597783 1.256062 27 6 0 4.007682 -0.131679 -0.833798 28 6 0 6.332116 -0.203733 0.705783 29 6 0 5.211359 0.264078 -1.395365 30 6 0 6.383508 0.231338 -0.627067 31 6 0 7.628223 0.638190 -1.199043 32 1 0 -1.532967 -2.012612 1.028661 33 1 0 -0.366511 1.026410 1.160724 34 1 0 -1.844481 0.412616 1.939188 35 1 0 -0.148433 -2.116451 -1.697655 36 1 0 -1.795881 -2.689954 -1.362409 37 1 0 -0.407198 -3.492173 -0.607300 38 1 0 -1.058940 1.225531 -1.330621 39 1 0 -2.811904 0.059080 -2.526916 40 1 0 -5.991247 -1.450686 0.954958 41 1 0 -5.211341 -0.319970 -3.119400 42 1 0 -3.524127 2.297229 2.290450 43 1 0 3.083843 -1.358012 3.206311 44 1 0 -2.663318 4.517480 -1.128092 45 1 0 5.106133 -0.939148 2.285826 46 1 0 3.095956 -0.108351 -1.420031 47 1 0 7.239311 -0.232986 1.299824 48 1 0 5.250606 0.600063 -2.426174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436907 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617832 4.273519 6.296611 0.000000 5 N 5.082426 3.622695 6.201605 2.933888 0.000000 6 N 2.562503 5.332890 8.718927 3.128012 4.799535 7 N 5.939309 4.747276 6.551102 2.775889 1.351202 8 N 7.163237 4.982917 6.394299 4.786526 2.190104 9 N 9.353915 12.846959 15.793704 9.546542 11.068822 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678914 2.965562 6.387354 2.407070 1.449359 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303884 16 C 5.228887 1.352935 3.591432 3.737841 3.478722 17 C 6.258854 3.616673 3.612679 2.746364 3.664938 18 C 2.538597 6.255692 9.976343 4.400748 5.650311 19 C 6.534262 2.334420 2.344900 4.868036 4.519903 20 C 7.402941 4.111410 2.355364 4.135511 4.665475 21 C 5.965242 3.824601 6.104845 4.205183 1.342587 22 C 1.712817 6.005687 10.150420 5.144294 5.871082 23 C 7.495348 3.591094 1.340295 4.994166 5.001906 24 C 3.980067 7.633724 11.135699 5.195170 6.600184 25 C 7.080889 5.382009 6.622179 4.019268 2.089699 26 C 4.705557 8.721254 12.438764 6.561812 7.725749 27 C 4.975188 8.063041 11.079247 4.914187 6.679176 28 C 6.080283 9.996466 13.543610 7.483488 8.741922 29 C 6.293188 9.425726 12.301008 6.083569 7.828639 30 C 6.768105 10.318735 13.486557 7.282752 8.792807 31 C 8.193122 11.708961 14.746554 8.507413 10.028495 32 H 2.769298 2.339077 6.069833 3.304185 4.108989 33 H 3.283212 3.894019 7.443750 2.593844 2.073045 34 H 3.416214 2.308909 6.350450 3.354936 2.059554 35 H 4.380738 4.956297 6.942713 2.528821 5.192426 36 H 4.784360 3.910987 5.450531 3.101230 5.175767 37 H 3.818524 4.604532 7.068348 3.846454 5.940066 38 H 5.212964 4.606489 6.396417 0.977224 2.438637 39 H 6.468250 4.493885 4.498411 2.322930 3.858824 40 H 6.935520 2.570878 2.609187 5.840919 5.222566 41 H 8.358551 5.195308 2.598399 4.755335 5.460648 42 H 5.871166 3.451585 6.129387 4.880429 2.132231 43 H 2.447698 6.815493 11.109346 6.189220 6.696126 44 H 8.014990 6.383934 7.119391 4.613604 3.130920 45 H 4.437183 8.693307 12.674313 7.057905 7.971076 46 H 4.904182 7.445994 10.158077 3.987599 6.027263 47 H 6.780323 10.852723 14.535930 8.521807 9.646443 48 H 7.116507 9.905031 12.422588 6.238867 8.135368 6 7 8 9 10 6 N 0.000000 7 N 5.079857 0.000000 8 N 6.950662 2.254814 0.000000 9 N 7.611734 10.672018 12.655872 0.000000 10 C 3.229705 2.975672 4.499327 10.380229 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574081 2.427959 3.608926 10.418813 1.547212 13 C 4.671926 3.426353 4.411310 11.825712 1.535087 14 C 3.025943 5.382493 7.026889 10.100169 2.552972 15 C 1.298271 4.886957 6.492455 8.871567 2.557872 16 C 5.521370 4.314001 4.689490 12.924705 2.578071 17 C 5.500977 3.712000 4.733757 12.222437 2.548138 18 C 1.377212 5.982518 7.746248 6.865802 4.440607 19 C 6.852288 5.237901 5.242124 14.222888 3.868109 20 C 6.836346 4.740661 5.279385 13.577044 3.844191 21 C 6.045936 2.198878 1.323639 12.252336 3.604399 22 C 2.314735 6.472006 7.940532 7.775837 4.816678 23 C 7.397069 5.391271 5.495952 14.497079 4.333354 24 C 2.453501 6.693202 8.587748 5.395766 5.548768 25 C 6.388773 1.323839 1.353296 11.703404 4.126701 26 C 3.743441 7.869715 9.652437 4.833094 6.836892 27 C 2.829332 6.498194 8.572996 4.834834 5.608761 28 C 4.877906 8.726064 10.574804 3.510854 7.935336 29 C 4.214543 7.507049 9.595670 3.512381 6.900768 30 C 5.071860 8.568638 10.553603 2.592161 7.968591 31 C 6.466816 9.698862 11.688169 1.163175 9.285928 32 H 3.329170 4.968881 6.100527 10.939216 2.143944 33 H 2.951395 2.731716 4.162121 9.440820 2.159829 34 H 4.055898 3.303034 3.920211 11.101885 2.194045 35 H 2.795997 5.287998 7.172059 9.316136 2.830287 36 H 4.063478 5.509226 6.983898 11.064596 2.767392 37 H 3.259823 6.386861 7.986381 10.144229 3.502097 38 H 3.782860 1.921799 4.055495 9.709706 1.934187 39 H 5.274202 3.558437 4.967593 11.522067 2.707974 40 H 7.583497 6.073432 5.796768 15.061149 4.731064 41 H 7.578957 5.317155 5.866991 13.988821 4.713754 42 H 6.398833 3.228127 2.151989 12.861038 4.013758 43 H 3.358569 7.331851 8.682590 7.747649 5.836287 44 H 7.091814 2.103191 2.149762 11.860758 4.960894 45 H 4.107125 8.280686 9.906248 5.634146 7.129260 46 H 2.447848 5.758692 7.916564 5.654755 4.826961 47 H 5.844698 9.673976 11.445871 3.492343 8.914537 48 H 4.843764 7.645764 9.794762 3.495261 7.227346 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446021 5.911358 4.279296 2.220709 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807137 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914590 4.583065 6.195847 4.756197 2.439112 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564971 7.047591 5.331956 3.584022 25 C 5.644014 3.477888 4.237362 6.572785 6.146236 26 C 6.171148 6.702805 8.342760 6.607135 4.731100 27 C 5.219854 5.814689 7.061210 5.377043 4.120820 28 C 7.362435 7.829593 9.446212 7.682269 5.978373 29 C 6.582195 7.081335 8.330984 6.648967 5.506443 30 C 7.544770 8.000472 9.446830 7.705918 6.308196 31 C 8.919257 9.322041 10.745917 9.012108 7.718876 32 H 1.094381 2.818763 2.631189 2.151243 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183822 3.546455 1.090898 2.744481 36 H 2.172309 4.240566 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737250 3.781973 3.749276 39 H 3.759330 3.872776 2.130098 3.641746 4.947089 40 H 5.150420 5.091750 3.427674 5.621360 6.467097 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935834 6.405301 5.620930 43 H 4.948971 5.461811 7.197636 5.796461 3.499177 44 H 6.491159 4.460857 5.035959 7.287604 6.982771 45 H 6.358552 6.880001 8.610887 6.914299 4.862312 46 H 4.565779 5.215157 6.215204 4.616348 3.711693 47 H 8.302436 8.732199 10.430363 8.657463 6.875670 48 H 7.044975 7.512881 8.580064 6.978079 6.136836 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643825 6.823297 0.000000 19 C 1.385239 2.783487 8.003036 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768874 4.309856 6.818471 4.531543 4.997272 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918211 7.803904 1.470274 9.269667 9.172499 25 C 4.903517 4.348010 7.244137 5.577252 5.081570 26 C 9.130884 9.162285 2.511288 10.496560 10.527546 27 C 8.118171 7.584774 2.481637 9.420181 8.956433 28 C 10.326415 10.156631 3.780551 11.684695 11.534948 29 C 9.439060 8.753247 3.761651 10.724045 10.114585 30 C 10.470781 9.979482 4.273668 11.794270 11.353718 31 C 11.816161 11.197153 5.702635 13.125248 12.561719 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619494 5.471716 5.749788 34 H 2.893081 4.125304 4.782722 4.170702 5.120301 35 H 4.560350 3.845790 4.092856 5.579795 4.996953 36 H 3.363651 3.002813 5.346057 4.145051 3.845477 37 H 4.539226 4.631410 4.297476 5.500436 5.576097 38 H 4.025095 2.908346 4.931038 5.081361 4.228723 39 H 3.351861 1.084131 6.616181 3.867547 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698922 4.800972 7.092638 4.389425 5.367631 43 H 7.578424 8.339428 2.219835 8.919569 9.591039 44 H 5.790823 4.899522 7.948311 6.361020 5.539915 45 H 9.254451 9.554137 2.745156 10.622540 10.893527 46 H 7.355391 6.624948 2.668191 8.612475 7.985052 47 H 11.257846 11.186772 4.656491 12.624903 12.563846 48 H 9.778532 8.835354 4.629256 11.008865 10.163566 21 22 23 24 25 21 C 0.000000 22 C 6.875248 0.000000 23 C 5.072189 8.852159 0.000000 24 C 7.805582 2.539338 9.806884 0.000000 25 C 2.089705 7.664056 5.631436 7.930217 0.000000 26 C 8.856921 3.029357 11.108793 1.403345 9.055486 27 C 7.956368 3.776027 9.766134 1.402929 7.724432 28 C 9.889642 4.412639 12.213307 2.425529 9.874095 29 C 9.088960 4.958486 11.000627 2.426025 8.664290 30 C 9.999916 5.220285 12.170212 2.803607 9.700643 31 C 11.223458 6.625637 13.440792 4.232592 10.773585 32 H 4.948961 4.213326 4.838796 5.688320 6.037982 33 H 3.201964 3.824654 6.133012 4.641706 3.870378 34 H 2.648003 4.605609 5.111625 6.043713 4.137128 35 H 6.404071 4.865815 5.735766 4.895354 6.522057 36 H 6.152007 5.780721 4.323227 6.395749 6.579455 37 H 7.008178 4.632917 5.936801 5.357816 7.591618 38 H 3.679108 5.669678 5.131059 5.619069 3.143056 39 H 4.692622 7.283770 3.373841 7.427691 4.288526 40 H 5.042616 8.511471 2.162420 9.983783 6.325016 41 H 5.782201 9.438060 2.144951 9.846247 5.548938 42 H 1.081164 6.942569 5.166387 8.195478 3.149278 43 H 7.612267 1.080614 9.823251 2.949015 8.470718 44 H 3.135245 8.483090 6.222866 8.493032 1.081409 45 H 9.018934 2.733373 11.352807 2.164891 9.444934 46 H 7.344912 4.039224 8.860527 2.146571 7.005450 47 H 10.747021 5.073337 13.203918 3.408825 10.792110 48 H 9.408064 5.900110 11.153528 3.409494 8.755101 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426883 0.000000 30 C 2.412611 2.412274 1.403002 1.401887 0.000000 31 C 3.718566 3.719465 2.452976 2.453514 1.428987 32 H 6.809175 6.140476 8.076869 7.519651 8.393290 33 H 5.726226 4.944982 6.825820 6.182829 7.027879 34 H 7.074130 6.498732 8.292039 7.805523 8.620808 35 H 6.231078 4.686028 7.171646 5.872450 7.023142 36 H 7.688588 6.364397 8.747745 7.604526 8.716483 37 H 6.514646 5.552962 7.612908 6.804312 7.744586 38 H 6.945547 5.268730 7.798554 6.343914 7.541448 39 H 8.815693 7.029211 9.702191 8.105257 9.391204 40 H 11.151703 10.242949 12.388795 11.574231 12.588350 41 H 11.226541 9.499990 12.161288 10.580458 11.872497 42 H 9.178029 8.508153 10.291332 9.696786 10.532855 43 H 2.922754 4.322019 4.258671 5.322868 5.301755 44 H 9.617067 8.136555 10.323312 8.953960 10.023327 45 H 1.085013 3.404505 2.130823 3.874273 3.389199 46 H 3.393055 1.084185 3.873101 2.148079 3.398849 47 H 2.147263 3.873762 1.084778 3.409355 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344758 3.257870 0.000000 34 H 9.981558 2.609182 1.779648 0.000000 35 H 8.265170 3.059496 4.253877 4.743352 0.000000 36 H 9.995848 2.499026 4.713880 4.530877 1.776339 37 H 9.054174 2.476454 4.852335 4.878295 1.774386 38 H 8.707990 4.034412 2.593435 3.459704 3.483186 39 H 10.540156 4.309260 4.529279 4.583337 3.537611 40 H 13.946078 4.494158 6.149472 4.651480 6.451208 41 H 13.017690 5.796713 6.603376 6.120599 5.557134 42 H 11.802707 4.912389 3.586336 2.548796 6.839654 43 H 6.636517 5.146416 4.666352 5.387867 5.922139 44 H 10.998624 6.969317 4.764617 5.189278 7.117450 45 H 4.581839 6.841816 5.922762 7.089321 6.698107 46 H 4.598652 5.572184 4.465048 5.996973 3.825650 47 H 2.674797 8.955080 7.710638 9.129122 8.192135 48 H 2.675886 8.048529 6.678293 8.332573 6.087677 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153659 4.698823 2.421697 0.000000 40 H 4.950461 6.147350 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778152 2.500402 4.299670 42 H 6.418894 7.185358 4.509749 5.359439 4.681569 43 H 6.816083 5.593357 6.664916 8.344932 9.350639 44 H 7.263226 8.337616 3.667694 4.675053 7.143754 45 H 8.000797 6.729409 7.468109 9.319564 11.188598 46 H 5.531552 4.937902 4.364677 6.012990 9.487871 47 H 9.734417 8.528102 8.826521 10.759004 13.290951 48 H 7.849127 7.215639 6.434425 8.081268 11.917084 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818819 4.166165 9.291842 0.000000 45 H 11.664053 9.217134 2.261061 10.089301 0.000000 46 H 8.481971 7.961155 4.792165 7.392752 4.297024 47 H 13.211958 11.101123 4.708321 11.248278 2.453836 48 H 10.525177 10.105585 6.344589 8.925321 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740324 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802156903 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000003 -0.000000 Rot= 1.000000 0.000002 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 3391. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2730 1899. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000469 -0.000002441 -0.000001744 2 9 0.000000369 -0.000001756 -0.000000272 3 9 -0.000000037 0.000001101 0.000000263 4 8 -0.000000135 0.000001122 0.000000383 5 7 0.000000479 -0.000000813 0.000001753 6 7 0.000000288 -0.000000262 -0.000001114 7 7 -0.000000278 0.000000432 0.000003175 8 7 -0.000000219 -0.000000342 0.000003932 9 7 -0.000000188 0.000001842 -0.000000524 10 6 0.000000106 0.000000109 0.000000256 11 6 0.000000109 -0.000000280 -0.000001207 12 6 0.000000098 -0.000000983 0.000001125 13 6 0.000000126 0.000000329 0.000000156 14 6 -0.000000072 0.000000760 -0.000002153 15 6 -0.000000089 -0.000000776 -0.000001091 16 6 -0.000000168 -0.000000654 0.000000086 17 6 -0.000000451 0.000001536 0.000000172 18 6 0.000000507 -0.000000844 -0.000001075 19 6 0.000000033 -0.000000342 -0.000000190 20 6 -0.000000489 0.000001741 0.000000554 21 6 0.000000134 -0.000001387 0.000003154 22 6 0.000000472 -0.000002066 -0.000001791 23 6 -0.000000131 0.000000877 0.000000180 24 6 0.000000021 -0.000000352 -0.000001115 25 6 -0.000000019 -0.000000245 0.000004170 26 6 -0.000000047 -0.000001032 -0.000001398 27 6 -0.000000153 0.000000785 -0.000000578 28 6 0.000000036 -0.000000604 -0.000000728 29 6 -0.000000650 0.000001363 -0.000000684 30 6 -0.000000067 0.000000822 -0.000000869 31 6 -0.000000051 0.000001336 -0.000000692 32 1 0.000000255 -0.000001008 -0.000001508 33 1 0.000000117 -0.000001150 0.000001076 34 1 0.000000277 -0.000001868 0.000000832 35 1 -0.000000201 0.000001566 -0.000001882 36 1 -0.000000164 0.000001193 -0.000002109 37 1 -0.000000010 0.000000536 -0.000003087 38 1 -0.000000307 0.000001245 0.000001330 39 1 -0.000000372 0.000002256 0.000000602 40 1 0.000000244 -0.000001085 -0.000000249 41 1 -0.000000484 0.000002716 0.000000676 42 1 0.000000208 -0.000002275 0.000003016 43 1 0.000000541 -0.000002895 -0.000001758 44 1 -0.000000359 0.000000926 0.000004778 45 1 0.000000465 -0.000001939 -0.000001658 46 1 -0.000000131 0.000001386 -0.000000549 47 1 0.000000310 -0.000000977 -0.000001302 48 1 -0.000000394 0.000002402 -0.000000346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004778 RMS 0.000001287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000089 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= -3.41D-11 DEPred=-2.57D-11 R= 1.33D+00 Trust test= 1.33D+00 RLast= 2.14D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 180 179 178 177 176 175 174 173 172 171 RFO step: Lambda=-8.05685963D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39007 0.60993 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003880 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98154 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0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10996 0.00000 0.00000 -0.00000 0.00000 2.10997 A73 2.07292 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D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-3.893700D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720584 2.572125 2 9 0 -3.568668 -1.110789 1.745517 3 9 0 -7.012477 -1.111383 -1.421984 4 8 0 -0.870879 0.268626 -1.268137 5 7 0 -2.116379 2.042200 0.709454 6 7 0 1.546303 -1.023603 0.239131 7 7 0 -1.807980 2.736012 -0.408249 8 7 0 -3.470228 3.763711 0.716452 9 7 0 8.641676 0.969526 -1.663923 10 6 0 -1.557701 -0.217214 -0.142854 11 6 0 -0.888938 -1.569575 0.262740 12 6 0 -1.426308 0.804079 1.011945 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929584 15 6 0 0.475066 -1.390090 0.874462 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263995 -1.770260 18 6 0 2.648261 -0.974212 1.063731 19 6 0 -5.305125 -1.117975 0.185331 20 6 0 -4.850770 -0.476838 -2.109092 21 6 0 -3.108924 2.666772 1.363139 22 6 0 2.400800 -1.320534 2.369780 23 6 0 -5.723943 -0.900683 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756350 -0.359983 26 6 0 5.123704 -0.597714 1.256083 27 6 0 4.007699 -0.131751 -0.833823 28 6 0 6.332107 -0.203671 0.705803 29 6 0 5.211378 0.263999 -1.395391 30 6 0 6.383514 0.231326 -0.627071 31 6 0 7.628231 0.638171 -1.199048 32 1 0 -1.532964 -2.012615 1.028648 33 1 0 -0.366513 1.026408 1.160732 34 1 0 -1.844482 0.412605 1.939193 35 1 0 -0.148430 -2.116433 -1.697669 36 1 0 -1.795878 -2.689939 -1.362428 37 1 0 -0.407195 -3.492163 -0.607324 38 1 0 -1.058945 1.225545 -1.330612 39 1 0 -2.811906 0.059100 -2.526915 40 1 0 -5.991245 -1.450695 0.954950 41 1 0 -5.211342 -0.319949 -3.119400 42 1 0 -3.524133 2.297211 2.290469 43 1 0 3.083842 -1.358024 3.206305 44 1 0 -2.663333 4.517487 -1.128058 45 1 0 5.106112 -0.939016 2.285868 46 1 0 3.095983 -0.108474 -1.420074 47 1 0 7.239291 -0.232871 1.299863 48 1 0 5.250636 0.599927 -2.426218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622694 6.201603 2.933889 0.000000 6 N 2.562503 5.332891 8.718929 3.128016 4.799541 7 N 5.939305 4.747274 6.551099 2.775889 1.351201 8 N 7.163231 4.982913 6.394293 4.786526 2.190105 9 N 9.353916 12.846965 15.793708 9.546550 11.068844 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965561 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478720 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824598 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195173 6.600190 25 C 7.080884 5.382005 6.622173 4.019268 2.089699 26 C 4.705557 8.721245 12.438761 6.561803 7.725720 27 C 4.975189 8.063054 11.079255 4.914209 6.679229 28 C 6.080284 9.996460 13.543608 7.483482 8.741903 29 C 6.293189 9.425739 12.301016 6.083589 7.828690 30 C 6.768107 10.318738 13.486560 7.282758 8.792823 31 C 8.193123 11.708966 14.746558 8.507421 10.028515 32 H 2.769297 2.339077 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308908 6.350450 3.354937 2.059554 35 H 4.380740 4.956297 6.942714 2.528822 5.192427 36 H 4.784362 3.910987 5.450531 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460647 42 H 5.871159 3.451583 6.129384 4.880430 2.132231 43 H 2.447697 6.815491 11.109345 6.189220 6.696124 44 H 8.014986 6.383930 7.119383 4.613604 3.130920 45 H 4.437184 8.693290 12.674307 7.057887 7.971017 46 H 4.904183 7.446017 10.158090 3.987641 6.027355 47 H 6.780323 10.852711 14.535925 8.521794 9.646403 48 H 7.116508 9.905051 12.422600 6.238898 8.135447 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672043 12.655903 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427959 3.608926 10.418827 1.547212 13 C 4.671928 3.426351 4.411307 11.825718 1.535088 14 C 3.025941 5.382493 7.026888 10.100162 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521372 4.313999 4.689485 12.924710 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982521 7.746252 6.865802 4.440608 19 C 6.852289 5.237898 5.242118 14.222892 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045941 2.198878 1.323639 12.252361 3.604398 22 C 2.314735 6.472004 7.940530 7.775839 4.816676 23 C 7.397071 5.391268 5.495946 14.497083 4.333354 24 C 2.453501 6.693211 8.587758 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703435 4.126699 26 C 3.743443 7.869687 9.652404 4.833095 6.836883 27 C 2.829328 6.498254 8.573061 4.834834 5.608780 28 C 4.877908 8.726045 10.574782 3.510855 7.935330 29 C 4.214541 7.507109 9.595736 3.512382 6.900786 30 C 5.071859 8.568658 10.553626 2.592161 7.968597 31 C 6.466815 9.698886 11.688197 1.163175 9.285934 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440837 2.159829 34 H 4.055901 3.303034 3.920211 11.101897 2.194045 35 H 2.795996 5.288000 7.172059 9.316128 2.830288 36 H 4.063477 5.509224 6.983895 11.064589 2.767392 37 H 3.259821 6.386861 7.986380 10.144217 3.502097 38 H 3.782866 1.921801 4.055496 9.709722 1.934187 39 H 5.274205 3.558437 4.967591 11.522073 2.707974 40 H 7.583498 6.073429 5.796762 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988827 4.713754 42 H 6.398837 3.228127 2.151989 12.861061 4.013758 43 H 3.358569 7.331852 8.682590 7.747653 5.836286 44 H 7.091821 2.103190 2.149762 11.860794 4.960892 45 H 4.107131 8.280626 9.906176 5.634145 7.129242 46 H 2.447842 5.758797 7.916672 5.654755 4.826996 47 H 5.844700 9.673935 11.445822 3.492344 8.914524 48 H 4.843761 7.645856 9.794865 3.495262 7.227373 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702782 8.342753 6.607152 4.731102 27 C 5.219851 5.814729 7.061224 5.377018 4.120819 28 C 7.362437 7.829578 9.446208 7.682280 5.978374 29 C 6.582192 7.081372 8.330998 6.648944 5.506441 30 C 7.544770 8.000484 9.446835 7.705912 6.308196 31 C 8.919256 9.322055 10.745923 9.012101 7.718876 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620930 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358559 6.879955 8.610874 6.914333 4.862317 46 H 4.565772 5.215227 6.215230 4.616300 3.711689 47 H 8.302440 8.732169 10.430354 8.657484 6.875672 48 H 7.044970 7.512937 8.580085 6.978042 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818473 4.531539 4.997270 22 C 6.660008 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903513 4.348006 7.244141 5.577246 5.081564 26 C 9.130877 9.162281 2.511288 10.496554 10.527543 27 C 8.118184 7.584787 2.481637 9.420191 8.956443 28 C 10.326410 10.156628 3.780551 11.684691 11.534947 29 C 9.439072 8.753259 3.761651 10.724056 10.114595 30 C 10.470785 9.979487 4.273669 11.794273 11.353723 31 C 11.816166 11.197158 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782722 4.170702 5.120301 35 H 4.560351 3.845791 4.092857 5.579796 4.996954 36 H 3.363651 3.002812 5.346058 4.145051 3.845477 37 H 4.539226 4.631410 4.297477 5.500436 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800972 7.092640 4.389423 5.367630 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790818 4.899518 7.948316 6.361013 5.539909 45 H 9.254438 9.554128 2.745158 10.622530 10.893521 46 H 7.355413 6.624970 2.668191 8.612493 7.985069 47 H 11.257836 11.186765 4.656491 12.624895 12.563840 48 H 9.778551 8.835373 4.629256 11.008881 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805589 2.539338 9.806886 0.000000 25 C 2.089705 7.664055 5.631430 7.930227 0.000000 26 C 8.856889 3.029356 11.108790 1.403345 9.055454 27 C 7.956425 3.776029 9.766143 1.402929 7.724498 28 C 9.889621 4.412638 12.213304 2.425529 9.874074 29 C 9.089017 4.958488 11.000637 2.426025 8.664358 30 C 9.999935 5.220286 12.170216 2.803607 9.700667 31 C 11.223481 6.625639 13.440796 4.232593 10.773613 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641711 3.870379 34 H 2.648003 4.605605 5.111625 6.043716 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522058 36 H 6.152005 5.780722 4.323227 6.395748 6.579452 37 H 7.008177 4.632920 5.936800 5.357814 7.591617 38 H 3.679109 5.669678 5.131057 5.619077 3.143056 39 H 4.692621 7.283770 3.373841 7.427694 4.288524 40 H 5.042612 8.511469 2.162420 9.983784 6.325010 41 H 5.782199 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166384 8.195484 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222859 8.493043 1.081409 45 H 9.018866 2.733370 11.352799 2.164892 9.444866 46 H 7.345008 4.039227 8.860543 2.146571 7.005562 47 H 10.746976 5.073336 13.203912 3.408825 10.792063 48 H 9.408151 5.900113 11.153542 3.409494 8.755206 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718566 3.719465 2.452976 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726199 4.945030 6.825802 6.182872 7.027892 34 H 7.074108 6.498767 8.292024 7.805556 8.620817 35 H 6.231096 4.686000 7.171659 5.872424 7.023136 36 H 7.688603 6.364374 8.747756 7.604504 8.716478 37 H 6.514673 5.552924 7.612928 6.804276 7.744578 38 H 6.945532 5.268770 7.798544 6.343951 7.541461 39 H 8.815689 7.029224 9.702189 8.105271 9.391209 40 H 11.151697 10.242959 12.388791 11.574241 12.588353 41 H 11.226539 9.500000 12.161287 10.580467 11.872501 42 H 9.177997 8.508205 10.291309 9.696838 10.532872 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617035 8.136625 10.323290 8.954033 10.023353 45 H 1.085013 3.404505 2.130822 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344773 3.257870 0.000000 34 H 9.981570 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253877 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530877 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494158 6.149471 4.651480 6.451208 41 H 13.017695 5.796713 6.603376 6.120599 5.557135 42 H 11.802728 4.912387 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387864 5.922139 44 H 10.998656 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841824 5.922706 7.089276 6.698141 46 H 4.598652 5.572176 4.465132 5.997032 3.825595 47 H 2.674798 8.955084 7.710604 9.129092 8.192156 48 H 2.675887 8.048522 6.678358 8.332623 6.087635 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950462 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359440 4.681565 43 H 6.816083 5.593358 6.664918 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675050 7.143747 45 H 8.000829 6.729463 7.468077 9.319556 11.188588 46 H 5.531509 4.937831 4.364750 6.013014 9.487888 47 H 9.734437 8.528136 8.826500 10.758998 13.290943 48 H 7.849091 7.215582 6.434482 8.081288 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291844 0.000000 45 H 11.664048 9.217067 2.261051 10.089232 0.000000 46 H 8.481986 7.961243 4.792171 7.392870 4.297025 47 H 13.211954 11.101078 4.708318 11.248230 2.453834 48 H 10.525191 10.105666 6.344595 8.925436 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799464240 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1108. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1632 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 2774. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2437 723. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000493 -0.000002369 -0.000001602 2 9 0.000000327 -0.000001747 -0.000000346 3 9 -0.000000213 0.000001082 0.000000224 4 8 -0.000000218 0.000001145 0.000000480 5 7 0.000000109 -0.000000731 0.000002266 6 7 0.000000102 -0.000000183 -0.000001112 7 7 -0.000000210 0.000000280 0.000003004 8 7 -0.000000021 -0.000000723 0.000004107 9 7 -0.000000331 0.000001783 -0.000000457 10 6 -0.000000018 0.000000074 0.000000146 11 6 0.000000075 -0.000000284 -0.000001216 12 6 0.000000134 -0.000000968 0.000001071 13 6 -0.000000076 0.000000316 0.000000166 14 6 -0.000000088 0.000000813 -0.000002115 15 6 0.000000197 -0.000000822 -0.000001316 16 6 0.000000135 -0.000000571 -0.000000094 17 6 -0.000000292 0.000001512 0.000000431 18 6 0.000000208 -0.000000921 -0.000001238 19 6 0.000000052 -0.000000354 -0.000000069 20 6 -0.000000326 0.000001790 0.000000453 21 6 0.000000196 -0.000001448 0.000003081 22 6 0.000000432 -0.000002147 -0.000001592 23 6 -0.000000154 0.000000845 0.000000210 24 6 0.000000064 -0.000000369 -0.000001109 25 6 -0.000000147 0.000000226 0.000003994 26 6 0.000000228 -0.000001031 -0.000001343 27 6 -0.000000144 0.000000880 -0.000000697 28 6 0.000000120 -0.000000506 -0.000001128 29 6 -0.000000312 0.000001438 -0.000000564 30 6 -0.000000164 0.000000729 -0.000000720 31 6 -0.000000073 0.000001371 -0.000000677 32 1 0.000000237 -0.000001019 -0.000001528 33 1 0.000000153 -0.000001113 0.000001093 34 1 0.000000315 -0.000001873 0.000000775 35 1 -0.000000210 0.000001555 -0.000001864 36 1 -0.000000149 0.000001187 -0.000002111 37 1 0.000000009 0.000000525 -0.000003086 38 1 -0.000000259 0.000001163 0.000001394 39 1 -0.000000428 0.000002234 0.000000612 40 1 0.000000205 -0.000001088 -0.000000250 41 1 -0.000000513 0.000002711 0.000000661 42 1 0.000000300 -0.000002251 0.000002827 43 1 0.000000577 -0.000002897 -0.000001696 44 1 -0.000000333 0.000000948 0.000004721 45 1 0.000000417 -0.000001988 -0.000001640 46 1 -0.000000227 0.000001397 -0.000000535 47 1 0.000000235 -0.000001006 -0.000001350 48 1 -0.000000418 0.000002402 -0.000000259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004721 RMS 0.000001282 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 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= 7.28D-12 DEPred=-3.89D-11 R=-1.87D-01 Trust test=-1.87D-01 RLast= 1.31D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 181 180 179 178 177 176 175 174 173 172 RFO step: Lambda=-4.08839860D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79630 0.20370 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 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-0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 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=-2.074503D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720582 2.572127 2 9 0 -3.568668 -1.110788 1.745518 3 9 0 -7.012476 -1.111385 -1.421983 4 8 0 -0.870878 0.268624 -1.268137 5 7 0 -2.116379 2.042200 0.709451 6 7 0 1.546303 -1.023603 0.239133 7 7 0 -1.807979 2.736011 -0.408252 8 7 0 -3.470227 3.763713 0.716446 9 7 0 8.641675 0.969529 -1.663923 10 6 0 -1.557701 -0.217215 -0.142854 11 6 0 -0.888938 -1.569575 0.262742 12 6 0 -1.426309 0.804080 1.011944 13 6 0 -3.036610 -0.461810 -0.473751 14 6 0 -0.805618 -2.526566 -0.929581 15 6 0 0.475066 -1.390089 0.874464 16 6 0 -3.968622 -0.892779 0.471570 17 6 0 -3.517897 -0.263997 -1.770260 18 6 0 2.648261 -0.974211 1.063732 19 6 0 -5.305125 -1.117975 0.185332 20 6 0 -4.850770 -0.476841 -2.109092 21 6 0 -3.108923 2.666774 1.363135 22 6 0 2.400800 -1.320533 2.369781 23 6 0 -5.723943 -0.900685 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650078 3.756349 -0.359989 26 6 0 5.123706 -0.597729 1.256079 27 6 0 4.007696 -0.131737 -0.833818 28 6 0 6.332109 -0.203685 0.705798 29 6 0 5.211375 0.264014 -1.395386 30 6 0 6.383513 0.231327 -0.627070 31 6 0 7.628230 0.638173 -1.199048 32 1 0 -1.532965 -2.012614 1.028651 33 1 0 -0.366514 1.026409 1.160732 34 1 0 -1.844483 0.412608 1.939192 35 1 0 -0.148430 -2.116436 -1.697666 36 1 0 -1.795878 -2.689941 -1.362424 37 1 0 -0.407195 -3.492164 -0.607319 38 1 0 -1.058945 1.225543 -1.330613 39 1 0 -2.811905 0.059097 -2.526915 40 1 0 -5.991245 -1.450695 0.954951 41 1 0 -5.211341 -0.319953 -3.119400 42 1 0 -3.524134 2.297214 2.290465 43 1 0 3.083842 -1.358021 3.206307 44 1 0 -2.663331 4.517486 -1.128064 45 1 0 5.106117 -0.939043 2.285859 46 1 0 3.095978 -0.108449 -1.420065 47 1 0 7.239296 -0.232896 1.299854 48 1 0 5.250630 0.599954 -2.426210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082421 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799540 7 N 5.939306 4.747275 6.551099 2.775889 1.351201 8 N 7.163233 4.982914 6.394294 4.786526 2.190105 9 N 9.353916 12.846964 15.793708 9.546549 11.068842 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144293 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135700 5.195172 6.600190 25 C 7.080885 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721248 12.438762 6.561804 7.725727 27 C 4.975188 8.063052 11.079253 4.914205 6.679220 28 C 6.080283 9.996462 13.543609 7.483483 8.741908 29 C 6.293189 9.425737 12.301015 6.083586 7.828682 30 C 6.768106 10.318738 13.486560 7.282757 8.792822 31 C 8.193123 11.708965 14.746557 8.507420 10.028513 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283208 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942713 2.528822 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606488 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871161 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014986 6.383931 7.119385 4.613603 3.130920 45 H 4.437183 8.693294 12.674309 7.057891 7.971030 46 H 4.904183 7.446013 10.158087 3.987633 6.027338 47 H 6.780323 10.852714 14.535926 8.521797 9.646413 48 H 7.116508 9.905048 12.422597 6.238892 8.135433 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672040 12.655900 0.000000 10 C 3.229708 2.975671 4.499326 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427959 3.608926 10.418826 1.547212 13 C 4.671928 3.426351 4.411307 11.825718 1.535088 14 C 3.025941 5.382492 7.026888 10.100163 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.313999 4.689486 12.924710 2.578071 17 C 5.500980 3.711999 4.733754 12.222442 2.548138 18 C 1.377212 5.982521 7.746252 6.865802 4.440608 19 C 6.852289 5.237899 5.242119 14.222892 3.868109 20 C 6.836348 4.740659 5.279381 13.577048 3.844191 21 C 6.045941 2.198878 1.323639 12.252359 3.604398 22 C 2.314734 6.472005 7.940531 7.775839 4.816676 23 C 7.397070 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693210 8.587758 5.395767 5.548771 25 C 6.388779 1.323839 1.353296 11.703432 4.126699 26 C 3.743443 7.869694 9.652413 4.833095 6.836885 27 C 2.829329 6.498243 8.573050 4.834835 5.608777 28 C 4.877907 8.726050 10.574789 3.510855 7.935332 29 C 4.214541 7.507098 9.595725 3.512382 6.900782 30 C 5.071859 8.568656 10.553624 2.592162 7.968596 31 C 6.466815 9.698883 11.688194 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440836 2.159829 34 H 4.055901 3.303034 3.920211 11.101897 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983896 11.064590 2.767392 37 H 3.259821 6.386861 7.986380 10.144219 3.502097 38 H 3.782866 1.921800 4.055495 9.709720 1.934187 39 H 5.274205 3.558436 4.967591 11.522072 2.707974 40 H 7.583498 6.073430 5.796763 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398837 3.228127 2.151990 12.861059 4.013758 43 H 3.358569 7.331852 8.682591 7.747653 5.836286 44 H 7.091820 2.103190 2.149762 11.860789 4.960892 45 H 4.107130 8.280639 9.906192 5.634146 7.129246 46 H 2.447843 5.758777 7.916652 5.654755 4.826989 47 H 5.844700 9.673945 11.445835 3.492344 8.914527 48 H 4.843761 7.645839 9.794846 3.495262 7.227368 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702788 8.342755 6.607148 4.731102 27 C 5.219851 5.814722 7.061221 5.377022 4.120819 28 C 7.362437 7.829582 9.446209 7.682278 5.978374 29 C 6.582192 7.081366 8.330996 6.648948 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919257 9.322054 10.745922 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358558 6.879965 8.610877 6.914325 4.862316 46 H 4.565773 5.215214 6.215225 4.616310 3.711690 47 H 8.302439 8.732177 10.430356 8.657479 6.875672 48 H 7.044971 7.512927 8.580081 6.978049 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081565 26 C 9.130879 9.162282 2.511288 10.496556 10.527543 27 C 8.118182 7.584785 2.481637 9.420189 8.956441 28 C 10.326412 10.156629 3.780551 11.684692 11.534947 29 C 9.439070 8.753257 3.761651 10.724054 10.114593 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125252 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092856 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092641 4.389423 5.367630 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790819 4.899518 7.948316 6.361014 5.539910 45 H 9.254441 9.554130 2.745158 10.622532 10.893522 46 H 7.355409 6.624966 2.668191 8.612490 7.985066 47 H 11.257839 11.186767 4.656491 12.624897 12.563842 48 H 9.778548 8.835369 4.629256 11.008878 10.163579 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072187 8.852158 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631431 7.930227 0.000000 26 C 8.856898 3.029356 11.108790 1.403345 9.055462 27 C 7.956415 3.776029 9.766141 1.402929 7.724486 28 C 9.889627 4.412638 12.213305 2.425529 9.874080 29 C 9.089007 4.958488 11.000635 2.426025 8.664346 30 C 9.999934 5.220286 12.170215 2.803607 9.700664 31 C 11.223479 6.625639 13.440796 4.232593 10.773610 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641712 3.870379 34 H 2.648003 4.605607 5.111624 6.043717 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632919 5.936800 5.357814 7.591617 38 H 3.679109 5.669679 5.131057 5.619076 3.143056 39 H 4.692621 7.283770 3.373841 7.427694 4.288523 40 H 5.042613 8.511470 2.162420 9.983784 6.325012 41 H 5.782199 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942567 5.166385 8.195484 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222861 8.493042 1.081409 45 H 9.018882 2.733371 11.352801 2.164892 9.444881 46 H 7.344990 4.039227 8.860540 2.146571 7.005540 47 H 10.746987 5.073336 13.203913 3.408825 10.792075 48 H 9.408136 5.900112 11.153539 3.409494 8.755187 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726206 4.945022 6.825807 6.182865 7.027891 34 H 7.074114 6.498761 8.292029 7.805551 8.620817 35 H 6.231092 4.686005 7.171656 5.872429 7.023137 36 H 7.688600 6.364378 8.747754 7.604507 8.716479 37 H 6.514667 5.552931 7.612923 6.804282 7.744579 38 H 6.945536 5.268763 7.798547 6.343945 7.541460 39 H 8.815690 7.029222 9.702190 8.105268 9.391208 40 H 11.151699 10.242957 12.388792 11.574239 12.588353 41 H 11.226539 9.499998 12.161287 10.580465 11.872500 42 H 9.178006 8.508196 10.291316 9.696830 10.532871 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617043 8.136612 10.323297 8.954020 10.023350 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344772 3.257870 0.000000 34 H 9.981570 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530876 1.776339 37 H 9.054165 2.476453 4.852336 4.878295 1.774386 38 H 8.708003 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494158 6.149471 4.651480 6.451208 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802726 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666352 5.387866 5.922139 44 H 10.998652 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841822 5.922719 7.089286 6.698134 46 H 4.598652 5.572178 4.465117 5.997022 3.825606 47 H 2.674798 8.955083 7.710612 9.129100 8.192152 48 H 2.675887 8.048523 6.678347 8.332614 6.087643 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143749 45 H 8.000822 6.729452 7.468085 9.319557 11.188590 46 H 5.531517 4.937844 4.364736 6.013009 9.487885 47 H 9.734432 8.528128 8.826506 10.758999 13.290945 48 H 7.849097 7.215593 6.434472 8.081283 11.917096 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664049 9.217082 2.261053 10.089247 0.000000 46 H 8.481983 7.961227 4.792170 7.392847 4.297024 47 H 13.211955 11.101089 4.708318 11.248242 2.453834 48 H 10.525188 10.105652 6.344594 8.925415 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799523291 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 237. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2493 1016. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1901. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 3501 3069. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000478 -0.000002375 -0.000001643 2 9 0.000000334 -0.000001749 -0.000000337 3 9 -0.000000180 0.000001088 0.000000232 4 8 -0.000000228 0.000001114 0.000000484 5 7 0.000000120 -0.000000737 0.000002263 6 7 0.000000047 -0.000000201 -0.000001115 7 7 -0.000000179 0.000000330 0.000002934 8 7 0.000000013 -0.000000776 0.000004125 9 7 -0.000000316 0.000001782 -0.000000465 10 6 0.000000007 0.000000057 0.000000141 11 6 0.000000114 -0.000000288 -0.000001217 12 6 0.000000140 -0.000001015 0.000001069 13 6 -0.000000034 0.000000333 0.000000184 14 6 -0.000000073 0.000000816 -0.000002124 15 6 0.000000167 -0.000000823 -0.000001297 16 6 0.000000072 -0.000000582 -0.000000074 17 6 -0.000000308 0.000001518 0.000000392 18 6 0.000000279 -0.000000902 -0.000001255 19 6 0.000000060 -0.000000350 -0.000000089 20 6 -0.000000352 0.000001783 0.000000463 21 6 0.000000096 -0.000001365 0.000003120 22 6 0.000000436 -0.000002148 -0.000001564 23 6 -0.000000171 0.000000838 0.000000222 24 6 0.000000102 -0.000000357 -0.000001116 25 6 -0.000000157 0.000000199 0.000004018 26 6 0.000000138 -0.000001028 -0.000001356 27 6 -0.000000135 0.000000848 -0.000000645 28 6 0.000000116 -0.000000509 -0.000001057 29 6 -0.000000344 0.000001422 -0.000000601 30 6 -0.000000142 0.000000753 -0.000000778 31 6 -0.000000100 0.000001366 -0.000000660 32 1 0.000000235 -0.000001017 -0.000001526 33 1 0.000000165 -0.000001104 0.000001095 34 1 0.000000309 -0.000001874 0.000000777 35 1 -0.000000222 0.000001548 -0.000001852 36 1 -0.000000147 0.000001188 -0.000002109 37 1 0.000000004 0.000000536 -0.000003087 38 1 -0.000000266 0.000001193 0.000001397 39 1 -0.000000414 0.000002240 0.000000607 40 1 0.000000214 -0.000001086 -0.000000257 41 1 -0.000000508 0.000002714 0.000000660 42 1 0.000000314 -0.000002251 0.000002809 43 1 0.000000581 -0.000002896 -0.000001689 44 1 -0.000000329 0.000000945 0.000004719 45 1 0.000000428 -0.000001969 -0.000001648 46 1 -0.000000216 0.000001390 -0.000000546 47 1 0.000000255 -0.000000991 -0.000001345 48 1 -0.000000403 0.000002390 -0.000000257 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004719 RMS 0.000001281 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 0.000000017 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= 3.18D-11 DEPred=-2.07D-12 R=-1.53D+01 Trust test=-1.53D+01 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 182 181 180 179 178 177 176 175 174 173 RFO step: Lambda=-3.95879599D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002487 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 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D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98202 -0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 -0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 -0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 -0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16051 -0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 -0.00000 0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16437 0.00000 0.00000 -0.00000 -0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 -0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 0.00000 -0.00000 -0.00000 1.93530 D64 -1.23683 -0.00000 0.00000 -0.00000 -0.00000 -1.23684 D65 -2.16755 -0.00000 0.00000 -0.00000 -0.00000 -2.16756 D66 0.94350 -0.00000 0.00000 -0.00000 -0.00000 0.94349 D67 -0.10284 -0.00000 0.00000 -0.00000 -0.00000 -0.10284 D68 3.00821 0.00000 0.00000 -0.00000 -0.00000 3.00821 D69 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 -0.00000 0.00000 0.00000 0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D75 0.00424 0.00000 0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 -0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D78 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05095 -0.00000 0.00000 -0.00004 -0.00004 -3.05099 D90 0.09124 -0.00000 0.00000 -0.00004 -0.00004 0.09120 D91 0.09489 -0.00000 0.00000 -0.00004 -0.00004 0.09485 D92 -3.04610 -0.00000 0.00000 -0.00004 -0.00004 -3.04614 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13678 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01185 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.802582D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720585 2.572122 2 9 0 -3.568667 -1.110795 1.745514 3 9 0 -7.012476 -1.111380 -1.421986 4 8 0 -0.870879 0.268632 -1.268135 5 7 0 -2.116382 2.042198 0.709462 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807984 2.736015 -0.408239 8 7 0 -3.470234 3.763708 0.716465 9 7 0 8.641681 0.969514 -1.663926 10 6 0 -1.557701 -0.217212 -0.142854 11 6 0 -0.888937 -1.569574 0.262736 12 6 0 -1.426310 0.804078 1.011949 13 6 0 -3.036610 -0.461807 -0.473752 14 6 0 -0.805616 -2.526559 -0.929592 15 6 0 0.475067 -1.390089 0.874458 16 6 0 -3.968622 -0.892781 0.471568 17 6 0 -3.517897 -0.263988 -1.770260 18 6 0 2.648261 -0.974211 1.063729 19 6 0 -5.305125 -1.117976 0.185328 20 6 0 -4.850770 -0.476831 -2.109093 21 6 0 -3.108928 2.666767 1.363149 22 6 0 2.400799 -1.320535 2.369777 23 6 0 -5.723943 -0.900680 -1.119202 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650085 3.756351 -0.359970 26 6 0 5.123699 -0.597684 1.256092 27 6 0 4.007707 -0.131783 -0.833834 28 6 0 6.332103 -0.203645 0.705811 29 6 0 5.211386 0.263964 -1.395403 30 6 0 6.383517 0.231320 -0.627072 31 6 0 7.628235 0.638162 -1.199051 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366515 1.026407 1.160737 34 1 0 -1.844483 0.412601 1.939195 35 1 0 -0.148428 -2.116425 -1.697675 36 1 0 -1.795876 -2.689933 -1.362436 37 1 0 -0.407193 -3.492159 -0.607334 38 1 0 -1.058947 1.225551 -1.330608 39 1 0 -2.811906 0.059109 -2.526914 40 1 0 -5.991244 -1.450700 0.954946 41 1 0 -5.211342 -0.319940 -3.119400 42 1 0 -3.524136 2.297203 2.290478 43 1 0 3.083841 -1.358028 3.206303 44 1 0 -2.663340 4.517491 -1.128043 45 1 0 5.106103 -0.938958 2.285886 46 1 0 3.095995 -0.108528 -1.420092 47 1 0 7.239283 -0.232821 1.299879 48 1 0 5.250649 0.599867 -2.426238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082417 3.622693 6.201602 2.933889 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799543 7 N 5.939303 4.747273 6.551097 2.775890 1.351201 8 N 7.163228 4.982912 6.394290 4.786527 2.190105 9 N 9.353917 12.846967 15.793711 9.546553 11.068854 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965561 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914634 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737842 3.478720 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400750 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824597 6.104840 4.205184 1.342587 22 C 1.712817 6.005683 10.150417 5.144292 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633725 11.135701 5.195174 6.600194 25 C 7.080882 5.382004 6.622170 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561798 7.725708 27 C 4.975189 8.063060 11.079258 4.914219 6.679253 28 C 6.080284 9.996457 13.543607 7.483479 8.741894 29 C 6.293190 9.425745 12.301020 6.083598 7.828714 30 C 6.768107 10.318740 13.486562 7.282761 8.792831 31 C 8.193124 11.708968 14.746560 8.507424 10.028524 32 H 2.769297 2.339077 6.069833 3.304185 4.108988 33 H 3.283205 3.894018 7.443749 2.593844 2.073045 34 H 3.416205 2.308908 6.350449 3.354937 2.059554 35 H 4.380741 4.956297 6.942714 2.528822 5.192427 36 H 4.784363 3.910986 5.450531 3.101229 5.175765 37 H 3.818531 4.604531 7.068347 3.846455 5.940066 38 H 5.212961 4.606488 6.396413 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858824 40 H 6.935516 2.570878 2.609187 5.840919 5.222563 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451582 6.129383 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189219 6.696124 44 H 8.014983 6.383929 7.119380 4.613604 3.130920 45 H 4.437184 8.693283 12.674305 7.057879 7.970991 46 H 4.904184 7.446028 10.158096 3.987660 6.027396 47 H 6.780323 10.852706 14.535923 8.521789 9.646386 48 H 7.116509 9.905060 12.422605 6.238912 8.135482 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672055 12.655918 0.000000 10 C 3.229709 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418834 1.547212 13 C 4.671929 3.426351 4.411306 11.825721 1.535088 14 C 3.025941 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886959 6.492456 8.871567 2.557872 16 C 5.521372 4.313998 4.689484 12.924713 2.578071 17 C 5.500981 3.711998 4.733752 12.222446 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852290 5.237897 5.242115 14.222895 3.868109 20 C 6.836349 4.740658 5.279378 13.577052 3.844191 21 C 6.045943 2.198878 1.323639 12.252373 3.604398 22 C 2.314734 6.472003 7.940529 7.775840 4.816675 23 C 7.397071 5.391267 5.495943 14.497086 4.333354 24 C 2.453501 6.693215 8.587763 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703450 4.126699 26 C 3.743444 7.869674 9.652390 4.833095 6.836879 27 C 2.829327 6.498281 8.573090 4.834835 5.608789 28 C 4.877909 8.726037 10.574772 3.510855 7.935327 29 C 4.214540 7.507135 9.595766 3.512382 6.900793 30 C 5.071859 8.568667 10.553637 2.592162 7.968600 31 C 6.466815 9.698897 11.688210 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951403 2.731716 4.162122 9.440845 2.159829 34 H 4.055903 3.303034 3.920211 11.101904 2.194045 35 H 2.795995 5.288000 7.172059 9.316125 2.830288 36 H 4.063476 5.509224 6.983894 11.064586 2.767391 37 H 3.259820 6.386861 7.986380 10.144212 3.502097 38 H 3.782869 1.921801 4.055496 9.709730 1.934187 39 H 5.274206 3.558436 4.967590 11.522076 2.707975 40 H 7.583498 6.073428 5.796759 15.061156 4.731064 41 H 7.578961 5.317152 5.866984 13.988829 4.713754 42 H 6.398839 3.228127 2.151989 12.861072 4.013758 43 H 3.358569 7.331852 8.682590 7.747656 5.836285 44 H 7.091825 2.103190 2.149761 11.860810 4.960892 45 H 4.107134 8.280599 9.906144 5.634145 7.129234 46 H 2.447839 5.758844 7.916720 5.654756 4.827011 47 H 5.844702 9.673918 11.445801 3.492344 8.914519 48 H 4.843759 7.645897 9.794910 3.495262 7.227385 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564978 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237358 6.572783 6.146237 26 C 6.171152 6.702773 8.342750 6.607159 4.731103 27 C 5.219849 5.814747 7.061231 5.377006 4.120818 28 C 7.362438 7.829572 9.446206 7.682286 5.978375 29 C 6.582190 7.081389 8.331004 6.648934 5.506440 30 C 7.544770 8.000489 9.446837 7.705910 6.308196 31 C 8.919256 9.322061 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935833 6.405300 5.620930 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358562 6.879935 8.610868 6.914347 4.862319 46 H 4.565769 5.215258 6.215241 4.616279 3.711688 47 H 8.302442 8.732157 10.430350 8.657493 6.875673 48 H 7.044968 7.512962 8.580095 6.978025 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309853 6.818475 4.531537 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269670 9.172502 25 C 4.903511 4.348004 7.244143 5.577244 5.081562 26 C 9.130874 9.162279 2.511289 10.496552 10.527541 27 C 8.118190 7.584793 2.481637 9.420196 8.956448 28 C 10.326408 10.156627 3.780551 11.684690 11.534946 29 C 9.439078 8.753265 3.761651 10.724060 10.114600 30 C 10.470787 9.979489 4.273669 11.794275 11.353725 31 C 11.816169 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560351 3.845791 4.092857 5.579796 4.996955 36 H 3.363651 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025093 2.908343 4.931044 5.081359 4.228719 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800972 7.092640 4.389421 5.367629 43 H 7.578421 8.339427 2.219836 8.919566 9.591038 44 H 5.790816 4.899516 7.948318 6.361011 5.539906 45 H 9.254432 9.554124 2.745159 10.622526 10.893518 46 H 7.355423 6.624980 2.668190 8.612501 7.985077 47 H 11.257832 11.186763 4.656491 12.624892 12.563838 48 H 9.778560 8.835381 4.629256 11.008888 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805593 2.539339 9.806886 0.000000 25 C 2.089705 7.664054 5.631427 7.930232 0.000000 26 C 8.856876 3.029355 11.108788 1.403345 9.055441 27 C 7.956450 3.776031 9.766148 1.402929 7.724527 28 C 9.889612 4.412638 12.213303 2.425529 9.874065 29 C 9.089043 4.958490 11.000641 2.426026 8.664388 30 C 9.999944 5.220287 12.170217 2.803607 9.700678 31 C 11.223492 6.625640 13.440799 4.232594 10.773627 32 H 4.948959 4.213325 4.838796 5.688319 6.037979 33 H 3.201965 3.824650 6.133011 4.641714 3.870379 34 H 2.648002 4.605604 5.111624 6.043718 4.137127 35 H 6.404072 4.865817 5.735768 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579451 37 H 7.008177 4.632922 5.936800 5.357813 7.591616 38 H 3.679109 5.669678 5.131056 5.619080 3.143056 39 H 4.692621 7.283770 3.373841 7.427696 4.288522 40 H 5.042610 8.511468 2.162420 9.983785 6.325008 41 H 5.782198 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942563 5.166383 8.195487 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470719 44 H 3.135245 8.483089 6.222856 8.493048 1.081409 45 H 9.018837 2.733369 11.352796 2.164893 9.444836 46 H 7.345050 4.039229 8.860550 2.146571 7.005611 47 H 10.746957 5.073335 13.203909 3.408825 10.792043 48 H 9.408191 5.900114 11.153549 3.409494 8.755253 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393289 33 H 5.726187 4.945051 6.825794 6.182892 7.027898 34 H 7.074099 6.498782 8.292018 7.805571 8.620822 35 H 6.231103 4.685988 7.171664 5.872413 7.023133 36 H 7.688610 6.364364 8.747761 7.604494 8.716476 37 H 6.514684 5.552906 7.612936 6.804259 7.744574 38 H 6.945525 5.268788 7.798540 6.343968 7.541467 39 H 8.815687 7.029230 9.702188 8.105276 9.391211 40 H 11.151695 10.242963 12.388790 11.574245 12.588355 41 H 11.226538 9.500004 12.161287 10.580472 11.872503 42 H 9.177984 8.508229 10.291300 9.696862 10.532880 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617021 8.136656 10.323282 8.954066 10.023365 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344780 3.257870 0.000000 34 H 9.981576 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499027 4.713879 4.530877 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708012 4.034412 2.593437 3.459706 3.483187 39 H 10.540165 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451208 41 H 13.017697 5.796713 6.603376 6.120600 5.557136 42 H 11.802738 4.912387 3.586336 2.548795 6.839655 43 H 6.636523 5.146414 4.666351 5.387863 5.922140 44 H 10.998671 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841828 5.922682 7.089256 6.698156 46 H 4.598652 5.572173 4.465169 5.997059 3.825570 47 H 2.674798 8.955085 7.710589 9.129080 8.192166 48 H 2.675887 8.048519 6.678387 8.332645 6.087617 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421693 0.000000 40 H 4.950461 6.147349 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778148 2.500402 4.299670 42 H 6.418892 7.185357 4.509751 5.359440 4.681564 43 H 6.816083 5.593359 6.664918 8.344932 9.350635 44 H 7.263221 8.337615 3.667693 4.675048 7.143745 45 H 8.000843 6.729487 7.468063 9.319552 11.188583 46 H 5.531490 4.937799 4.364782 6.013024 9.487895 47 H 9.734446 8.528151 8.826491 10.758995 13.290939 48 H 7.849075 7.215557 6.434508 8.081296 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818810 4.166165 9.291844 0.000000 45 H 11.664046 9.217038 2.261046 10.089202 0.000000 46 H 8.481993 7.961282 4.792174 7.392922 4.297025 47 H 13.211953 11.101059 4.708316 11.248210 2.453833 48 H 10.525197 10.105702 6.344598 8.925487 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798113992 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1113. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3657 230. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1113. Iteration 1 A^-1*A deviation from orthogonality is 2.50D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.48D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000524 -0.000002362 -0.000001554 2 9 0.000000305 -0.000001743 -0.000000378 3 9 -0.000000296 0.000001072 0.000000209 4 8 -0.000000267 0.000001190 0.000000516 5 7 0.000000032 -0.000000667 0.000002321 6 7 0.000000121 -0.000000130 -0.000001139 7 7 -0.000000283 0.000000161 0.000003139 8 7 -0.000000052 -0.000000684 0.000004145 9 7 -0.000000377 0.000001758 -0.000000436 10 6 -0.000000093 0.000000101 0.000000131 11 6 0.000000042 -0.000000278 -0.000001259 12 6 0.000000093 -0.000000865 0.000001065 13 6 -0.000000167 0.000000292 0.000000136 14 6 -0.000000091 0.000000833 -0.000002115 15 6 0.000000253 -0.000000850 -0.000001339 16 6 0.000000274 -0.000000531 -0.000000180 17 6 -0.000000206 0.000001500 0.000000571 18 6 0.000000094 -0.000000985 -0.000001250 19 6 0.000000066 -0.000000366 0.000000002 20 6 -0.000000258 0.000001811 0.000000408 21 6 0.000000368 -0.000001671 0.000003058 22 6 0.000000436 -0.000002140 -0.000001549 23 6 -0.000000155 0.000000837 0.000000204 24 6 0.000000041 -0.000000378 -0.000001112 25 6 -0.000000096 0.000000345 0.000003834 26 6 0.000000334 -0.000001020 -0.000001317 27 6 -0.000000141 0.000000899 -0.000000730 28 6 0.000000176 -0.000000456 -0.000001261 29 6 -0.000000194 0.000001458 -0.000000543 30 6 -0.000000215 0.000000690 -0.000000651 31 6 -0.000000077 0.000001390 -0.000000674 32 1 0.000000231 -0.000001033 -0.000001526 33 1 0.000000155 -0.000001115 0.000001102 34 1 0.000000345 -0.000001880 0.000000746 35 1 -0.000000216 0.000001550 -0.000001852 36 1 -0.000000140 0.000001187 -0.000002109 37 1 0.000000020 0.000000514 -0.000003080 38 1 -0.000000217 0.000001105 0.000001404 39 1 -0.000000461 0.000002222 0.000000618 40 1 0.000000182 -0.000001092 -0.000000250 41 1 -0.000000527 0.000002709 0.000000656 42 1 0.000000297 -0.000002242 0.000002799 43 1 0.000000565 -0.000002895 -0.000001698 44 1 -0.000000340 0.000000977 0.000004700 45 1 0.000000399 -0.000002004 -0.000001631 46 1 -0.000000260 0.000001401 -0.000000533 47 1 0.000000199 -0.000001013 -0.000001375 48 1 -0.000000421 0.000002399 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004700 RMS 0.000001284 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 0.000000041 Search for a local minimum. Step number 183 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 183 DE= -2.00D-11 DEPred=-3.80D-12 R= 5.26D+00 Trust test= 5.26D+00 RLast= 8.37D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 183 182 181 180 179 178 177 176 175 174 RFO step: Lambda=-1.91536844D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005162 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10996 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 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-0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000340 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-1.652778D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720577 2.572135 2 9 0 -3.568670 -1.110782 1.745521 3 9 0 -7.012476 -1.111391 -1.421982 4 8 0 -0.870877 0.268615 -1.268138 5 7 0 -2.116376 2.042203 0.709440 6 7 0 1.546301 -1.023603 0.239137 7 7 0 -1.807972 2.736007 -0.408266 8 7 0 -3.470218 3.763720 0.716426 9 7 0 8.641669 0.969544 -1.663921 10 6 0 -1.557701 -0.217218 -0.142852 11 6 0 -0.888939 -1.569577 0.262750 12 6 0 -1.426308 0.804083 1.011940 13 6 0 -3.036610 -0.461813 -0.473749 14 6 0 -0.805620 -2.526573 -0.929568 15 6 0 0.475065 -1.390088 0.874470 16 6 0 -3.968623 -0.892779 0.471573 17 6 0 -3.517896 -0.264006 -1.770259 18 6 0 2.648260 -0.974212 1.063735 19 6 0 -5.305126 -1.117975 0.185334 20 6 0 -4.850769 -0.476851 -2.109092 21 6 0 -3.108919 2.666783 1.363120 22 6 0 2.400801 -1.320530 2.369785 23 6 0 -5.723943 -0.900690 -1.119198 24 6 0 3.942809 -0.566295 0.498535 25 6 0 -2.650068 3.756349 -0.360008 26 6 0 5.123714 -0.597776 1.256064 27 6 0 4.007684 -0.131687 -0.833800 28 6 0 6.332115 -0.203728 0.705784 29 6 0 5.211361 0.264068 -1.395369 30 6 0 6.383509 0.231335 -0.627069 31 6 0 7.628225 0.638185 -1.199046 32 1 0 -1.532966 -2.012612 1.028661 33 1 0 -0.366513 1.026410 1.160729 34 1 0 -1.844485 0.412616 1.939189 35 1 0 -0.148433 -2.116447 -1.697656 36 1 0 -1.795881 -2.689951 -1.362410 37 1 0 -0.407197 -3.492170 -0.607301 38 1 0 -1.058940 1.225534 -1.330617 39 1 0 -2.811904 0.059084 -2.526915 40 1 0 -5.991247 -1.450691 0.954954 41 1 0 -5.211339 -0.319967 -3.119401 42 1 0 -3.524132 2.297228 2.290451 43 1 0 3.083844 -1.358012 3.206311 44 1 0 -2.663318 4.517482 -1.128088 45 1 0 5.106132 -0.939134 2.285830 46 1 0 3.095959 -0.108364 -1.420036 47 1 0 7.239310 -0.232976 1.299827 48 1 0 5.250609 0.600047 -2.426180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436908 0.000000 3 F 8.748962 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082425 3.622698 6.201606 2.933887 0.000000 6 N 2.562503 5.332891 8.718927 3.128012 4.799537 7 N 5.939307 4.747278 6.551104 2.775888 1.351201 8 N 7.163237 4.982920 6.394301 4.786525 2.190105 9 N 9.353916 12.846962 15.793704 9.546543 11.068828 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678914 2.965563 6.387354 2.407070 1.449358 13 C 5.018253 2.372638 4.138672 2.419706 2.918367 14 C 3.914632 4.098172 6.385160 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228888 1.352935 3.591432 3.737841 3.478724 17 C 6.258854 3.616673 3.612679 2.746364 3.664937 18 C 2.538597 6.255694 9.976343 4.400747 5.650313 19 C 6.534263 2.334420 2.344900 4.868036 4.519905 20 C 7.402941 4.111410 2.355364 4.135512 4.665475 21 C 5.965243 3.824604 6.104846 4.205182 1.342587 22 C 1.712817 6.005688 10.150420 5.144293 5.871082 23 C 7.495349 3.591094 1.340295 4.994167 5.001907 24 C 3.980067 7.633725 11.135699 5.195169 6.600186 25 C 7.080888 5.382011 6.622181 4.019267 2.089699 26 C 4.705557 8.721255 12.438764 6.561810 7.725748 27 C 4.975187 8.063043 11.079246 4.914189 6.679184 28 C 6.080283 9.996467 13.543610 7.483487 8.741923 29 C 6.293188 9.425728 12.301008 6.083571 7.828647 30 C 6.768106 10.318737 13.486557 7.282752 8.792811 31 C 8.193122 11.708964 14.746554 8.507414 10.028501 32 H 2.769298 2.339076 6.069833 3.304185 4.108989 33 H 3.283210 3.894019 7.443750 2.593845 2.073045 34 H 3.416216 2.308909 6.350449 3.354936 2.059554 35 H 4.380739 4.956295 6.942710 2.528821 5.192425 36 H 4.784361 3.910984 5.450529 3.101231 5.175767 37 H 3.818525 4.604530 7.068347 3.846454 5.940066 38 H 5.212963 4.606490 6.396417 0.977224 2.438637 39 H 6.468250 4.493885 4.498411 2.322930 3.858823 40 H 6.935521 2.570878 2.609188 5.840919 5.222568 41 H 8.358551 5.195308 2.598399 4.755335 5.460648 42 H 5.871168 3.451589 6.129388 4.880429 2.132232 43 H 2.447697 6.815495 11.109347 6.189219 6.696126 44 H 8.014988 6.383937 7.119394 4.613603 3.130920 45 H 4.437183 8.693307 12.674313 7.057903 7.971072 46 H 4.904182 7.445997 10.158077 3.987603 6.027275 47 H 6.780323 10.852724 14.535930 8.521806 9.646442 48 H 7.116507 9.905034 12.422588 6.238870 8.135379 6 7 8 9 10 6 N 0.000000 7 N 5.079858 0.000000 8 N 6.950664 2.254814 0.000000 9 N 7.611735 10.672022 12.655879 0.000000 10 C 3.229706 2.975671 4.499327 10.380231 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574083 2.427959 3.608926 10.418818 1.547212 13 C 4.671926 3.426353 4.411310 11.825713 1.535088 14 C 3.025942 5.382492 7.026888 10.100167 2.552973 15 C 1.298271 4.886956 6.492455 8.871568 2.557872 16 C 5.521371 4.314003 4.689492 12.924707 2.578071 17 C 5.500978 3.712000 4.733756 12.222437 2.548138 18 C 1.377212 5.982518 7.746250 6.865802 4.440608 19 C 6.852288 5.237903 5.242126 14.222889 3.868109 20 C 6.836346 4.740662 5.279385 13.577043 3.844191 21 C 6.045938 2.198878 1.323639 12.252343 3.604399 22 C 2.314735 6.472004 7.940533 7.775838 4.816678 23 C 7.397069 5.391272 5.495954 14.497079 4.333354 24 C 2.453501 6.693203 8.587751 5.395767 5.548769 25 C 6.388774 1.323839 1.353296 11.703409 4.126700 26 C 3.743441 7.869713 9.652436 4.833095 6.836892 27 C 2.829331 6.498200 8.573005 4.834835 5.608764 28 C 4.877906 8.726063 10.574805 3.510855 7.935336 29 C 4.214543 7.507056 9.595679 3.512382 6.900770 30 C 5.071859 8.568642 10.553609 2.592162 7.968593 31 C 6.466816 9.698866 11.688175 1.163175 9.285930 32 H 3.329170 4.968880 6.100528 10.939216 2.143944 33 H 2.951397 2.731716 4.162121 9.440828 2.159829 34 H 4.055901 3.303033 3.920211 11.101892 2.194045 35 H 2.795997 5.287997 7.172058 9.316135 2.830287 36 H 4.063477 5.509225 6.983898 11.064595 2.767393 37 H 3.259821 6.386860 7.986381 10.144225 3.502097 38 H 3.782860 1.921799 4.055494 9.709709 1.934187 39 H 5.274202 3.558436 4.967591 11.522067 2.707974 40 H 7.583497 6.073434 5.796772 15.061151 4.731064 41 H 7.578957 5.317155 5.866990 13.988820 4.713754 42 H 6.398836 3.228127 2.151990 12.861046 4.013758 43 H 3.358569 7.331850 8.682591 7.747651 5.836287 44 H 7.091814 2.103191 2.149762 11.860763 4.960893 45 H 4.107126 8.280680 9.906243 5.634147 7.129259 46 H 2.447847 5.758704 7.916577 5.654756 4.826965 47 H 5.844698 9.673973 11.445869 3.492344 8.914537 48 H 4.843764 7.645775 9.794775 3.495262 7.227350 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220709 19 C 4.439892 4.407132 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628695 6.126381 5.435248 22 C 3.914590 4.583066 6.195848 4.756197 2.439112 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564974 7.047591 5.331955 3.584022 25 C 5.644013 3.477888 4.237363 6.572784 6.146235 26 C 6.171148 6.702805 8.342759 6.607136 4.731100 27 C 5.219853 5.814697 7.061211 5.377039 4.120820 28 C 7.362435 7.829595 9.446212 7.682269 5.978373 29 C 6.582194 7.081342 8.330986 6.648963 5.506442 30 C 7.544770 8.000477 9.446830 7.705916 6.308196 31 C 8.919257 9.322047 10.745919 9.012106 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466374 4.145581 2.574813 34 H 2.766334 1.089913 2.829852 4.236489 3.124689 35 H 2.165782 4.183823 3.546454 1.090898 2.744482 36 H 2.172309 4.240566 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737251 3.781973 3.749275 39 H 3.759330 3.872776 2.130098 3.641746 4.947089 40 H 5.150420 5.091750 3.427674 5.621358 6.467097 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099803 2.874880 3.935834 6.405301 5.620932 43 H 4.948971 5.461812 7.197637 5.796461 3.499177 44 H 6.491158 4.460857 5.035959 7.287603 6.982770 45 H 6.358553 6.879999 8.610887 6.914301 4.862312 46 H 4.565777 5.215167 6.215207 4.616342 3.711692 47 H 8.302437 8.732199 10.430363 8.657464 6.875670 48 H 7.044974 7.512890 8.580066 6.978073 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385239 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768876 4.309855 6.818474 4.531545 4.997272 22 C 6.660011 7.299807 1.373659 8.012126 8.564894 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918212 7.803904 1.470273 9.269668 9.172498 25 C 4.903519 4.348009 7.244137 5.577254 5.081570 26 C 9.130884 9.162284 2.511288 10.496560 10.527545 27 C 8.118173 7.584775 2.481637 9.420182 8.956433 28 C 10.326416 10.156630 3.780551 11.684695 11.534948 29 C 9.439061 8.753247 3.761651 10.724046 10.114584 30 C 10.470782 9.979482 4.273668 11.794270 11.353718 31 C 11.816163 11.197153 5.702636 13.125250 12.561719 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125304 4.782726 4.170701 5.120300 35 H 4.560348 3.845789 4.092856 5.579793 4.996951 36 H 3.363648 3.002813 5.346057 4.145048 3.845477 37 H 4.539225 4.631410 4.297475 5.500435 5.576097 38 H 4.025095 2.908346 4.931038 5.081362 4.228723 39 H 3.351861 1.084131 6.616181 3.867547 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927483 3.401013 1.084135 42 H 3.698923 4.800972 7.092642 4.389427 5.367630 43 H 7.578425 8.339428 2.219835 8.919570 9.591039 44 H 5.790825 4.899522 7.948311 6.361022 5.539916 45 H 9.254451 9.554136 2.745156 10.622540 10.893527 46 H 7.355393 6.624949 2.668191 8.612477 7.985053 47 H 11.257846 11.186772 4.656491 12.624903 12.563845 48 H 9.778534 8.835354 4.629256 11.008866 10.163566 21 22 23 24 25 21 C 0.000000 22 C 6.875250 0.000000 23 C 5.072190 8.852160 0.000000 24 C 7.805585 2.539338 9.806884 0.000000 25 C 2.089705 7.664056 5.631437 7.930219 0.000000 26 C 8.856921 3.029357 11.108793 1.403345 9.055483 27 C 7.956377 3.776027 9.766134 1.402929 7.724439 28 C 9.889644 4.412639 12.213306 2.425529 9.874094 29 C 9.088969 4.958486 11.000627 2.426025 8.664298 30 C 9.999922 5.220285 12.170212 2.803607 9.700647 31 C 11.223465 6.625638 13.440792 4.232593 10.773590 32 H 4.948962 4.213326 4.838797 5.688319 6.037981 33 H 3.201964 3.824654 6.133012 4.641710 3.870378 34 H 2.648003 4.605612 5.111624 6.043718 4.137128 35 H 6.404070 4.865815 5.735764 4.895353 6.522056 36 H 6.152006 5.780721 4.323226 6.395748 6.579455 37 H 7.008178 4.632917 5.936800 5.357814 7.591617 38 H 3.679107 5.669677 5.131060 5.619070 3.143054 39 H 4.692620 7.283770 3.373841 7.427691 4.288524 40 H 5.042619 8.511472 2.162420 9.983784 6.325019 41 H 5.782200 9.438060 2.144950 9.846246 5.548938 42 H 1.081164 6.942572 5.166387 8.195482 3.149279 43 H 7.612269 1.080614 9.823252 2.949015 8.470718 44 H 3.135245 8.483089 6.222868 8.493032 1.081409 45 H 9.018930 2.733373 11.352807 2.164892 9.444928 46 H 7.344924 4.039224 8.860528 2.146571 7.005462 47 H 10.747020 5.073337 13.203917 3.408825 10.792106 48 H 9.408076 5.900110 11.153528 3.409494 8.755113 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809175 6.140476 8.076869 7.519650 8.393290 33 H 5.726226 4.944991 6.825822 6.182838 7.027885 34 H 7.074132 6.498740 8.292042 7.805531 8.620813 35 H 6.231079 4.686024 7.171647 5.872446 7.023140 36 H 7.688588 6.364393 8.747745 7.604522 8.716482 37 H 6.514647 5.552956 7.612908 6.804305 7.744583 38 H 6.945545 5.268734 7.798553 6.343918 7.541450 39 H 8.815692 7.029211 9.702190 8.105257 9.391203 40 H 11.151703 10.242950 12.388796 11.574232 12.588351 41 H 11.226540 9.499990 12.161287 10.580457 11.872496 42 H 9.178030 8.508162 10.291334 9.696796 10.532862 43 H 2.922754 4.322019 4.258671 5.322868 5.301755 44 H 9.617063 8.136562 10.323310 8.953968 10.023330 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344765 3.257869 0.000000 34 H 9.981565 2.609182 1.779648 0.000000 35 H 8.265169 3.059497 4.253878 4.743353 0.000000 36 H 9.995847 2.499026 4.713880 4.530876 1.776340 37 H 9.054170 2.476454 4.852335 4.878295 1.774386 38 H 8.707992 4.034412 2.593436 3.459704 3.483186 39 H 10.540156 4.309261 4.529279 4.583337 3.537610 40 H 13.946080 4.494158 6.149472 4.651480 6.451205 41 H 13.017689 5.796714 6.603376 6.120598 5.557133 42 H 11.802715 4.912390 3.586336 2.548796 6.839655 43 H 6.636518 5.146416 4.666352 5.387870 5.922139 44 H 10.998629 6.969317 4.764617 5.189278 7.117448 45 H 4.581839 6.841817 5.922758 7.089321 6.698110 46 H 4.598653 5.572183 4.465061 5.996983 3.825643 47 H 2.674798 8.955080 7.710638 9.129124 8.192137 48 H 2.675887 8.048528 6.678305 8.332583 6.087671 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153660 4.698823 2.421696 0.000000 40 H 4.950458 6.147348 6.059180 4.950865 0.000000 41 H 4.513225 6.281186 4.778152 2.500402 4.299670 42 H 6.418894 7.185359 4.509749 5.359438 4.681571 43 H 6.816083 5.593356 6.664915 8.344932 9.350640 44 H 7.263226 8.337615 3.667692 4.675051 7.143757 45 H 8.000800 6.729413 7.468106 9.319563 11.188599 46 H 5.531547 4.937892 4.364684 6.012991 9.487873 47 H 9.734418 8.528103 8.826519 10.759003 13.290951 48 H 7.849121 7.215630 6.434431 8.081268 11.917085 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606900 0.000000 44 H 5.818819 4.166166 9.291841 0.000000 45 H 11.664052 9.217132 2.261060 10.089294 0.000000 46 H 8.481970 7.961168 4.792165 7.392764 4.297024 47 H 13.211957 11.101123 4.708321 11.248273 2.453835 48 H 10.525176 10.105598 6.344589 8.925333 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740323 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800639512 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2084. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2535 998. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2084. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3189 624. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000420 -0.000002435 -0.000001744 2 9 0.000000347 -0.000001747 -0.000000328 3 9 -0.000000110 0.000001091 0.000000248 4 8 -0.000000144 0.000001061 0.000000410 5 7 0.000000027 -0.000000714 0.000002253 6 7 0.000000017 -0.000000310 -0.000001100 7 7 0.000000049 0.000000413 0.000002749 8 7 -0.000000033 -0.000000888 0.000004257 9 7 -0.000000275 0.000001810 -0.000000483 10 6 0.000000045 0.000000011 0.000000178 11 6 0.000000120 -0.000000307 -0.000001177 12 6 0.000000180 -0.000001137 0.000001083 13 6 0.000000027 0.000000363 0.000000128 14 6 -0.000000058 0.000000783 -0.000002165 15 6 0.000000145 -0.000000731 -0.000001196 16 6 -0.000000075 -0.000000615 0.000000060 17 6 -0.000000344 0.000001523 0.000000313 18 6 0.000000300 -0.000000840 -0.000001306 19 6 0.000000102 -0.000000348 -0.000000092 20 6 -0.000000429 0.000001765 0.000000493 21 6 -0.000000029 -0.000001115 0.000003099 22 6 0.000000457 -0.000002136 -0.000001521 23 6 -0.000000162 0.000000864 0.000000189 24 6 0.000000229 -0.000000331 -0.000001056 25 6 -0.000000210 0.000000031 0.000004161 26 6 0.000000086 -0.000001028 -0.000001356 27 6 -0.000000129 0.000000844 -0.000000726 28 6 0.000000015 -0.000000550 -0.000000928 29 6 -0.000000372 0.000001392 -0.000000595 30 6 -0.000000056 0.000000837 -0.000000923 31 6 -0.000000228 0.000001287 -0.000000605 32 1 0.000000264 -0.000001000 -0.000001518 33 1 0.000000177 -0.000001114 0.000001083 34 1 0.000000279 -0.000001857 0.000000803 35 1 -0.000000226 0.000001546 -0.000001849 36 1 -0.000000140 0.000001194 -0.000002100 37 1 -0.000000018 0.000000558 -0.000003089 38 1 -0.000000320 0.000001285 0.000001359 39 1 -0.000000386 0.000002255 0.000000594 40 1 0.000000226 -0.000001084 -0.000000264 41 1 -0.000000506 0.000002716 0.000000654 42 1 0.000000339 -0.000002210 0.000002771 43 1 0.000000602 -0.000002896 -0.000001688 44 1 -0.000000324 0.000000927 0.000004730 45 1 0.000000438 -0.000001946 -0.000001669 46 1 -0.000000189 0.000001380 -0.000000542 47 1 0.000000289 -0.000000985 -0.000001307 48 1 -0.000000417 0.000002386 -0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004730 RMS 0.000001283 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 0.000000054 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= -9.55D-12 DEPred=-1.65D-11 R= 5.78D-01 Trust test= 5.78D-01 RLast= 1.74D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 184 183 182 181 180 179 178 177 176 175 RFO step: Lambda=-4.04189931D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39389 0.60611 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003128 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 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3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 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=-2.460116D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572127 2 9 0 -3.568668 -1.110789 1.745517 3 9 0 -7.012476 -1.111385 -1.421985 4 8 0 -0.870878 0.268626 -1.268137 5 7 0 -2.116380 2.042200 0.709453 6 7 0 1.546303 -1.023602 0.239132 7 7 0 -1.807980 2.736012 -0.408250 8 7 0 -3.470228 3.763712 0.716450 9 7 0 8.641677 0.969525 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888938 -1.569575 0.262741 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929582 15 6 0 0.475066 -1.390089 0.874463 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263995 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850770 -0.476839 -2.109092 21 6 0 -3.108924 2.666773 1.363138 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900684 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756350 -0.359985 26 6 0 5.123705 -0.597721 1.256081 27 6 0 4.007698 -0.131745 -0.833821 28 6 0 6.332108 -0.203678 0.705801 29 6 0 5.211377 0.264005 -1.395389 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628232 0.638171 -1.199049 32 1 0 -1.532964 -2.012615 1.028649 33 1 0 -0.366514 1.026409 1.160733 34 1 0 -1.844484 0.412607 1.939193 35 1 0 -0.148430 -2.116434 -1.697668 36 1 0 -1.795878 -2.689940 -1.362426 37 1 0 -0.407195 -3.492163 -0.607321 38 1 0 -1.058945 1.225545 -1.330612 39 1 0 -2.811905 0.059099 -2.526914 40 1 0 -5.991245 -1.450697 0.954949 41 1 0 -5.211341 -0.319951 -3.119401 42 1 0 -3.524134 2.297213 2.290468 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663333 4.517487 -1.128060 45 1 0 5.106114 -0.939027 2.285864 46 1 0 3.095981 -0.108464 -1.420070 47 1 0 7.239294 -0.232882 1.299859 48 1 0 5.250634 0.599938 -2.426215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082421 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799541 7 N 5.939305 4.747275 6.551099 2.775889 1.351201 8 N 7.163232 4.982915 6.394294 4.786526 2.190105 9 N 9.353917 12.846965 15.793708 9.546550 11.068845 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824599 6.104843 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144293 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195173 6.600191 25 C 7.080884 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721247 12.438761 6.561803 7.725724 27 C 4.975189 8.063054 11.079254 4.914207 6.679226 28 C 6.080283 9.996461 13.543608 7.483483 8.741906 29 C 6.293189 9.425738 12.301015 6.083588 7.828688 30 C 6.768107 10.318739 13.486560 7.282758 8.792824 31 C 8.193123 11.708966 14.746558 8.507421 10.028516 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942712 2.528821 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871160 3.451584 6.129386 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014986 6.383931 7.119385 4.613603 3.130920 45 H 4.437184 8.693292 12.674308 7.057889 7.971023 46 H 4.904183 7.446016 10.158089 3.987638 6.027348 47 H 6.780323 10.852713 14.535926 8.521796 9.646409 48 H 7.116508 9.905050 12.422599 6.238896 8.135442 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611735 10.672044 12.655904 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574086 2.427959 3.608926 10.418828 1.547212 13 C 4.671928 3.426351 4.411308 11.825719 1.535088 14 C 3.025941 5.382492 7.026888 10.100162 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689487 12.924711 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852289 5.237899 5.242119 14.222893 3.868109 20 C 6.836348 4.740659 5.279381 13.577049 3.844191 21 C 6.045941 2.198878 1.323639 12.252362 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397071 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693211 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703435 4.126699 26 C 3.743443 7.869690 9.652409 4.833095 6.836884 27 C 2.829328 6.498250 8.573057 4.834835 5.608779 28 C 4.877908 8.726048 10.574786 3.510855 7.935331 29 C 4.214541 7.507105 9.595732 3.512382 6.900785 30 C 5.071859 8.568658 10.553627 2.592162 7.968597 31 C 6.466816 9.698886 11.688197 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440838 2.159829 34 H 4.055902 3.303033 3.920211 11.101899 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983896 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144217 3.502097 38 H 3.782866 1.921800 4.055496 9.709722 1.934187 39 H 5.274205 3.558436 4.967591 11.522073 2.707974 40 H 7.583498 6.073430 5.796764 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398838 3.228127 2.151990 12.861062 4.013758 43 H 3.358569 7.331852 8.682591 7.747654 5.836286 44 H 7.091821 2.103190 2.149762 11.860793 4.960892 45 H 4.107131 8.280632 9.906184 5.634146 7.129244 46 H 2.447842 5.758789 7.916664 5.654756 4.826993 47 H 5.844700 9.673941 11.445829 3.492344 8.914526 48 H 4.843761 7.645850 9.794858 3.495262 7.227371 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702786 8.342754 6.607150 4.731102 27 C 5.219851 5.814727 7.061223 5.377019 4.120819 28 C 7.362437 7.829581 9.446209 7.682279 5.978374 29 C 6.582192 7.081371 8.330997 6.648945 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919257 9.322056 10.745923 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358558 6.879960 8.610876 6.914329 4.862316 46 H 4.565773 5.215222 6.215228 4.616304 3.711690 47 H 8.302440 8.732174 10.430355 8.657482 6.875672 48 H 7.044970 7.512934 8.580084 6.978044 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997270 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081565 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118183 7.584786 2.481637 9.420191 8.956442 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439071 8.753258 3.761651 10.724055 10.114594 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816167 11.197158 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845790 4.092856 5.579795 4.996953 36 H 3.363650 3.002812 5.346058 4.145049 3.845476 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698921 4.800972 7.092641 4.389424 5.367630 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790819 4.899518 7.948316 6.361015 5.539910 45 H 9.254439 9.554129 2.745158 10.622531 10.893521 46 H 7.355411 6.624968 2.668191 8.612492 7.985068 47 H 11.257838 11.186766 4.656491 12.624896 12.563841 48 H 9.778550 8.835371 4.629256 11.008880 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072187 8.852158 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631431 7.930228 0.000000 26 C 8.856894 3.029356 11.108790 1.403345 9.055458 27 C 7.956422 3.776029 9.766142 1.402929 7.724494 28 C 9.889625 4.412638 12.213305 2.425529 9.874077 29 C 9.089014 4.958488 11.000636 2.426025 8.664354 30 C 9.999936 5.220286 12.170215 2.803607 9.700667 31 C 11.223482 6.625640 13.440796 4.232593 10.773613 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824652 6.133011 4.641713 3.870379 34 H 2.648002 4.605607 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735766 4.895352 6.522057 36 H 6.152005 5.780722 4.323226 6.395747 6.579453 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669678 5.131057 5.619076 3.143056 39 H 4.692621 7.283770 3.373841 7.427694 4.288523 40 H 5.042614 8.511470 2.162420 9.983784 6.325012 41 H 5.782199 9.438059 2.144950 9.846249 5.548934 42 H 1.081164 6.942566 5.166386 8.195485 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222861 8.493043 1.081409 45 H 9.018874 2.733370 11.352800 2.164892 9.444873 46 H 7.345001 4.039227 8.860542 2.146571 7.005553 47 H 10.746982 5.073336 13.203913 3.408825 10.792069 48 H 9.408146 5.900113 11.153541 3.409494 8.755199 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140472 8.076871 7.519647 8.393289 33 H 5.726203 4.945028 6.825805 6.182871 7.027893 34 H 7.074112 6.498765 8.292027 7.805555 8.620819 35 H 6.231094 4.686002 7.171657 5.872426 7.023136 36 H 7.688601 6.364375 8.747755 7.604505 8.716478 37 H 6.514669 5.552926 7.612925 6.804277 7.744577 38 H 6.945534 5.268767 7.798546 6.343949 7.541461 39 H 8.815689 7.029223 9.702189 8.105269 9.391209 40 H 11.151698 10.242958 12.388792 11.574240 12.588354 41 H 11.226539 9.499999 12.161287 10.580466 11.872501 42 H 9.178002 8.508203 10.291314 9.696836 10.532873 43 H 2.922752 4.322023 4.258670 5.322873 5.301758 44 H 9.617039 8.136620 10.323294 8.954028 10.023353 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530876 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796713 6.603376 6.120599 5.557135 42 H 11.802729 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666352 5.387866 5.922139 44 H 10.998656 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841823 5.922713 7.089281 6.698138 46 H 4.598653 5.572177 4.465127 5.997029 3.825599 47 H 2.674798 8.955083 7.710609 9.129097 8.192154 48 H 2.675887 8.048523 6.678355 8.332621 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359440 4.681567 43 H 6.816083 5.593358 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143749 45 H 8.000826 6.729458 7.468081 9.319556 11.188589 46 H 5.531512 4.937836 4.364744 6.013011 9.487887 47 H 9.734435 8.528132 8.826503 10.758998 13.290944 48 H 7.849093 7.215586 6.434478 8.081286 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818813 4.166165 9.291844 0.000000 45 H 11.664049 9.217075 2.261052 10.089239 0.000000 46 H 8.481984 7.961237 4.792171 7.392861 4.297025 47 H 13.211954 11.101084 4.708318 11.248236 2.453834 48 H 10.525189 10.105661 6.344595 8.925428 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798978129 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1623. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 2799 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 452. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2359 2252. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000482 -0.000002374 -0.000001633 2 9 0.000000335 -0.000001750 -0.000000324 3 9 -0.000000170 0.000001089 0.000000237 4 8 -0.000000211 0.000001119 0.000000466 5 7 0.000000147 -0.000000849 0.000002323 6 7 0.000000101 -0.000000189 -0.000001112 7 7 -0.000000148 0.000000330 0.000002889 8 7 0.000000086 -0.000000775 0.000004028 9 7 -0.000000297 0.000001793 -0.000000473 10 6 0.000000021 0.000000069 0.000000138 11 6 0.000000097 -0.000000284 -0.000001210 12 6 0.000000149 -0.000001014 0.000001058 13 6 -0.000000031 0.000000336 0.000000184 14 6 -0.000000079 0.000000815 -0.000002118 15 6 0.000000163 -0.000000823 -0.000001292 16 6 0.000000060 -0.000000591 -0.000000062 17 6 -0.000000330 0.000001517 0.000000369 18 6 0.000000217 -0.000000924 -0.000001245 19 6 0.000000051 -0.000000349 -0.000000091 20 6 -0.000000358 0.000001777 0.000000474 21 6 0.000000086 -0.000001289 0.000003063 22 6 0.000000444 -0.000002138 -0.000001578 23 6 -0.000000160 0.000000845 0.000000200 24 6 0.000000060 -0.000000365 -0.000001122 25 6 -0.000000289 0.000000280 0.000004117 26 6 0.000000256 -0.000001026 -0.000001343 27 6 -0.000000123 0.000000886 -0.000000710 28 6 0.000000150 -0.000000472 -0.000001207 29 6 -0.000000235 0.000001438 -0.000000529 30 6 -0.000000119 0.000000746 -0.000000746 31 6 -0.000000252 0.000001313 -0.000000594 32 1 0.000000230 -0.000001020 -0.000001525 33 1 0.000000170 -0.000001104 0.000001093 34 1 0.000000304 -0.000001876 0.000000787 35 1 -0.000000213 0.000001555 -0.000001861 36 1 -0.000000155 0.000001187 -0.000002114 37 1 0.000000006 0.000000530 -0.000003084 38 1 -0.000000269 0.000001185 0.000001405 39 1 -0.000000413 0.000002240 0.000000606 40 1 0.000000211 -0.000001085 -0.000000258 41 1 -0.000000507 0.000002711 0.000000667 42 1 0.000000305 -0.000002271 0.000002838 43 1 0.000000580 -0.000002896 -0.000001693 44 1 -0.000000316 0.000000909 0.000004736 45 1 0.000000411 -0.000001991 -0.000001629 46 1 -0.000000233 0.000001395 -0.000000536 47 1 0.000000213 -0.000001007 -0.000001354 48 1 -0.000000425 0.000002393 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004736 RMS 0.000001282 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 0.000000017 Search for a local minimum. Step number 185 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 185 DE= 2.55D-11 DEPred=-2.46D-11 R=-1.04D+00 Trust test=-1.04D+00 RLast= 1.06D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 185 184 183 182 181 180 179 178 177 176 RFO step: Lambda=-3.04269448D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79911 0.20089 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000671 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98154 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0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 0.00000 2.21117 A57 1.92311 0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00280 0.00000 -0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 -0.00000 0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 -0.00000 0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 0.00000 2.07227 A72 2.10997 -0.00000 -0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 -0.00000 0.00000 2.10030 A75 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 -0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 -0.00000 0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 -0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 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0.00000 0.00000 0.00544 D25 -3.14101 0.00000 -0.00000 0.00000 0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 0.00000 0.00000 -0.00000 0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 -0.00000 -0.00000 0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 -0.00000 0.00000 0.00000 -0.91568 D31 1.25266 -0.00000 -0.00000 0.00000 0.00000 1.25266 D32 -2.98202 0.00000 -0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 -0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 -0.00000 -0.00000 0.00000 0.00000 -0.81757 D35 1.23094 0.00000 -0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 -0.00000 0.00000 0.00000 1.18052 D37 -2.93432 -0.00000 -0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 0.00000 -0.00000 0.00000 0.00000 -0.88582 D39 1.16051 -0.00000 -0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 0.00000 -0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 -0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 -0.00000 0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 -0.00000 0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 -0.00000 0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 -0.00000 0.00000 -0.00000 -0.96637 D46 -3.05094 0.00000 -0.00000 0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 -0.00000 0.00000 -0.00000 1.13228 D48 -3.09425 0.00000 -0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 -0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 -0.00000 0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 -0.00000 0.00000 -0.00000 -2.00633 D52 -0.98340 -0.00000 -0.00000 0.00000 0.00000 -0.98340 D53 2.16437 -0.00000 -0.00000 0.00000 0.00000 2.16437 D54 1.12674 0.00000 -0.00000 0.00000 0.00000 1.12674 D55 -0.97580 0.00000 -0.00000 0.00000 0.00000 -0.97580 D56 -3.06491 0.00000 -0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 -0.00000 -0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 -0.00000 0.00000 0.00000 3.10985 D59 1.02073 -0.00000 -0.00000 0.00000 0.00000 1.02073 D60 -3.11796 0.00000 -0.00000 0.00000 0.00000 -3.11796 D61 1.06270 0.00000 -0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 -0.00000 0.00000 0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00000 0.00000 1.93530 D64 -1.23683 0.00000 0.00000 0.00000 0.00000 -1.23683 D65 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16755 D66 0.94350 0.00000 0.00000 0.00000 0.00000 0.94350 D67 -0.10284 0.00000 0.00000 0.00000 0.00000 -0.10284 D68 3.00821 0.00000 0.00000 0.00000 0.00000 3.00821 D69 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D71 3.13568 -0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 -0.00000 0.00000 0.00000 -0.00503 D73 3.14007 -0.00000 -0.00000 0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 0.00000 -0.00000 0.00000 0.00000 -3.13857 D78 0.00310 0.00000 -0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13584 0.00000 0.00000 -0.00000 0.00000 -3.13584 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D89 -3.05096 0.00000 0.00001 -0.00000 0.00001 -3.05095 D90 0.09124 0.00000 0.00001 0.00000 0.00001 0.09125 D91 0.09489 0.00000 0.00001 -0.00000 0.00001 0.09490 D92 -3.04610 0.00000 0.00001 -0.00000 0.00001 -3.04609 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13678 D102 0.01185 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 -0.00000 0.00000 -3.13034 D105 3.13762 -0.00000 -0.00000 -0.00000 -0.00000 3.13762 D106 -0.00199 0.00000 -0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 -0.00000 0.00000 -3.14042 D111 3.13250 0.00000 -0.00000 0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000045 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-1.396652D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720583 2.572128 2 9 0 -3.568668 -1.110787 1.745518 3 9 0 -7.012476 -1.111385 -1.421983 4 8 0 -0.870878 0.268623 -1.268138 5 7 0 -2.116378 2.042201 0.709450 6 7 0 1.546303 -1.023603 0.239133 7 7 0 -1.807977 2.736011 -0.408254 8 7 0 -3.470225 3.763714 0.716444 9 7 0 8.641674 0.969532 -1.663922 10 6 0 -1.557700 -0.217215 -0.142854 11 6 0 -0.888938 -1.569576 0.262743 12 6 0 -1.426308 0.804080 1.011944 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805619 -2.526567 -0.929580 15 6 0 0.475066 -1.390089 0.874464 16 6 0 -3.968622 -0.892779 0.471571 17 6 0 -3.517897 -0.263998 -1.770260 18 6 0 2.648260 -0.974212 1.063732 19 6 0 -5.305125 -1.117975 0.185332 20 6 0 -4.850770 -0.476841 -2.109092 21 6 0 -3.108922 2.666775 1.363133 22 6 0 2.400800 -1.320534 2.369781 23 6 0 -5.723943 -0.900685 -1.119199 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650076 3.756349 -0.359991 26 6 0 5.123707 -0.597732 1.256078 27 6 0 4.007695 -0.131733 -0.833816 28 6 0 6.332109 -0.203688 0.705797 29 6 0 5.211373 0.264019 -1.395385 30 6 0 6.383512 0.231329 -0.627070 31 6 0 7.628230 0.638175 -1.199048 32 1 0 -1.532965 -2.012614 1.028652 33 1 0 -0.366513 1.026408 1.160731 34 1 0 -1.844483 0.412608 1.939192 35 1 0 -0.148430 -2.116438 -1.697665 36 1 0 -1.795879 -2.689942 -1.362423 37 1 0 -0.407196 -3.492165 -0.607317 38 1 0 -1.058944 1.225542 -1.330614 39 1 0 -2.811905 0.059096 -2.526915 40 1 0 -5.991246 -1.450694 0.954951 41 1 0 -5.211341 -0.319954 -3.119400 42 1 0 -3.524133 2.297216 2.290464 43 1 0 3.083843 -1.358022 3.206307 44 1 0 -2.663329 4.517486 -1.128067 45 1 0 5.106118 -0.939050 2.285857 46 1 0 3.095976 -0.108443 -1.420063 47 1 0 7.239297 -0.232901 1.299853 48 1 0 5.250628 0.599962 -2.426207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082422 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128015 4.799539 7 N 5.939306 4.747275 6.551100 2.775889 1.351201 8 N 7.163234 4.982915 6.394294 4.786526 2.190105 9 N 9.353916 12.846964 15.793707 9.546548 11.068839 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965239 3.824600 6.104843 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144293 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135700 5.195172 6.600189 25 C 7.080886 5.382007 6.622175 4.019268 2.089699 26 C 4.705557 8.721248 12.438762 6.561805 7.725728 27 C 4.975188 8.063051 11.079252 4.914203 6.679216 28 C 6.080283 9.996462 13.543608 7.483483 8.741908 29 C 6.293189 9.425736 12.301014 6.083584 7.828677 30 C 6.768106 10.318738 13.486559 7.282756 8.792819 31 C 8.193123 11.708965 14.746557 8.507419 10.028511 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416211 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942713 2.528821 5.192426 36 H 4.784361 3.910986 5.450530 3.101229 5.175766 37 H 3.818527 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606489 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871163 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189220 6.696126 44 H 8.014987 6.383932 7.119386 4.613603 3.130920 45 H 4.437183 8.693295 12.674309 7.057892 7.971032 46 H 4.904183 7.446012 10.158086 3.987630 6.027332 47 H 6.780323 10.852714 14.535927 8.521798 9.646414 48 H 7.116508 9.905046 12.422597 6.238890 8.135427 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611735 10.672037 12.655896 0.000000 10 C 3.229708 2.975671 4.499327 10.380234 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418825 1.547212 13 C 4.671928 3.426352 4.411308 11.825717 1.535088 14 C 3.025942 5.382493 7.026888 10.100164 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521371 4.314000 4.689487 12.924709 2.578071 17 C 5.500979 3.711999 4.733754 12.222441 2.548138 18 C 1.377212 5.982520 7.746252 6.865803 4.440608 19 C 6.852289 5.237899 5.242120 14.222892 3.868109 20 C 6.836348 4.740660 5.279381 13.577048 3.844191 21 C 6.045940 2.198878 1.323639 12.252356 3.604398 22 C 2.314734 6.472005 7.940532 7.775839 4.816677 23 C 7.397070 5.391269 5.495948 14.497082 4.333354 24 C 2.453501 6.693209 8.587756 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703428 4.126699 26 C 3.743442 7.869694 9.652413 4.833095 6.836885 27 C 2.829329 6.498238 8.573045 4.834835 5.608775 28 C 4.877907 8.726050 10.574788 3.510855 7.935332 29 C 4.214541 7.507093 9.595720 3.512382 6.900781 30 C 5.071859 8.568653 10.553621 2.592162 7.968596 31 C 6.466816 9.698880 11.688191 1.163175 9.285933 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951399 2.731716 4.162122 9.440834 2.159829 34 H 4.055901 3.303034 3.920211 11.101896 2.194045 35 H 2.795996 5.287999 7.172059 9.316130 2.830288 36 H 4.063477 5.509224 6.983896 11.064591 2.767392 37 H 3.259821 6.386861 7.986380 10.144220 3.502097 38 H 3.782865 1.921800 4.055495 9.709719 1.934187 39 H 5.274204 3.558437 4.967591 11.522072 2.707974 40 H 7.583498 6.073430 5.796764 15.061153 4.731064 41 H 7.578959 5.317154 5.866986 13.988825 4.713754 42 H 6.398837 3.228127 2.151990 12.861057 4.013758 43 H 3.358569 7.331852 8.682592 7.747653 5.836286 44 H 7.091819 2.103190 2.149761 11.860785 4.960892 45 H 4.107130 8.280641 9.906195 5.634146 7.129246 46 H 2.447843 5.758771 7.916645 5.654756 4.826987 47 H 5.844700 9.673946 11.445836 3.492344 8.914528 48 H 4.843762 7.645832 9.794839 3.495262 7.227366 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564975 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171150 6.702789 8.342755 6.607148 4.731101 27 C 5.219851 5.814720 7.061220 5.377024 4.120819 28 C 7.362437 7.829583 9.446209 7.682277 5.978374 29 C 6.582192 7.081363 8.330994 6.648950 5.506441 30 C 7.544770 8.000482 9.446833 7.705913 6.308196 31 C 8.919257 9.322052 10.745922 9.012103 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358557 6.879967 8.610878 6.914324 4.862315 46 H 4.565774 5.215210 6.215223 4.616312 3.711690 47 H 8.302439 8.732178 10.430356 8.657478 6.875672 48 H 7.044971 7.512924 8.580080 6.978051 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269669 9.172500 25 C 4.903514 4.348007 7.244140 5.577248 5.081566 26 C 9.130879 9.162282 2.511288 10.496556 10.527543 27 C 8.118181 7.584784 2.481637 9.420188 8.956440 28 C 10.326412 10.156629 3.780551 11.684692 11.534947 29 C 9.439069 8.753255 3.761651 10.724053 10.114592 30 C 10.470784 9.979485 4.273669 11.794272 11.353722 31 C 11.816165 11.197157 5.702636 13.125252 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125305 4.782724 4.170701 5.120301 35 H 4.560350 3.845791 4.092856 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092641 4.389424 5.367630 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539910 45 H 9.254441 9.554130 2.745158 10.622533 10.893522 46 H 7.355407 6.624964 2.668191 8.612488 7.985065 47 H 11.257839 11.186767 4.656491 12.624897 12.563842 48 H 9.778546 8.835367 4.629256 11.008877 10.163578 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805588 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631431 7.930225 0.000000 26 C 8.856898 3.029356 11.108790 1.403345 9.055462 27 C 7.956411 3.776029 9.766141 1.402929 7.724481 28 C 9.889627 4.412638 12.213305 2.425529 9.874080 29 C 9.089003 4.958488 11.000634 2.426025 8.664340 30 C 9.999931 5.220286 12.170214 2.803607 9.700661 31 C 11.223476 6.625639 13.440795 4.232593 10.773607 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641711 3.870379 34 H 2.648002 4.605608 5.111624 6.043717 4.137127 35 H 6.404071 4.865815 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395748 6.579453 37 H 7.008177 4.632919 5.936800 5.357814 7.591617 38 H 3.679108 5.669679 5.131057 5.619075 3.143055 39 H 4.692621 7.283770 3.373841 7.427693 4.288523 40 H 5.042614 8.511470 2.162420 9.983784 6.325012 41 H 5.782199 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942567 5.166385 8.195483 3.149278 43 H 7.612267 1.080614 9.823250 2.949015 8.470720 44 H 3.135245 8.483090 6.222861 8.493040 1.081409 45 H 9.018884 2.733371 11.352801 2.164892 9.444884 46 H 7.344984 4.039226 8.860539 2.146571 7.005533 47 H 10.746989 5.073336 13.203913 3.408825 10.792075 48 H 9.408130 5.900112 11.153538 3.409494 8.755179 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726206 4.945018 6.825807 6.182862 7.027889 34 H 7.074115 6.498759 8.292029 7.805548 8.620816 35 H 6.231091 4.686007 7.171655 5.872430 7.023137 36 H 7.688599 6.364379 8.747753 7.604509 8.716479 37 H 6.514666 5.552933 7.612923 6.804285 7.744580 38 H 6.945536 5.268760 7.798547 6.343942 7.541458 39 H 8.815690 7.029220 9.702190 8.105267 9.391207 40 H 11.151699 10.242956 12.388792 11.574238 12.588353 41 H 11.226539 9.499997 12.161287 10.580464 11.872500 42 H 9.178007 8.508193 10.291316 9.696826 10.532869 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617043 8.136607 10.323296 8.954014 10.023347 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344771 3.257869 0.000000 34 H 9.981569 2.609182 1.779648 0.000000 35 H 8.265165 3.059497 4.253877 4.743353 0.000000 36 H 9.995843 2.499027 4.713879 4.530877 1.776339 37 H 9.054166 2.476453 4.852335 4.878295 1.774386 38 H 8.708002 4.034412 2.593437 3.459705 3.483187 39 H 10.540160 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494158 6.149471 4.651480 6.451208 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802724 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666352 5.387867 5.922139 44 H 10.998648 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841822 5.922721 7.089289 6.698132 46 H 4.598653 5.572178 4.465112 5.997018 3.825609 47 H 2.674798 8.955083 7.710613 9.129102 8.192151 48 H 2.675887 8.048524 6.678343 8.332611 6.087645 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593357 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143750 45 H 8.000821 6.729449 7.468086 9.319558 11.188591 46 H 5.531520 4.937849 4.364732 6.013007 9.487884 47 H 9.734432 8.528127 8.826506 10.758999 13.290945 48 H 7.849100 7.215597 6.434468 8.081282 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664049 9.217085 2.261053 10.089250 0.000000 46 H 8.481982 7.961222 4.792169 7.392839 4.297024 47 H 13.211955 11.101091 4.708318 11.248242 2.453834 48 H 10.525187 10.105646 6.344594 8.925406 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799631232 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1202 644. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1623 966. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000520 -0.000002386 -0.000001565 2 9 0.000000330 -0.000001752 -0.000000331 3 9 -0.000000214 0.000001081 0.000000226 4 8 -0.000000220 0.000001136 0.000000484 5 7 0.000000189 -0.000000859 0.000002286 6 7 0.000000194 -0.000000156 -0.000001148 7 7 -0.000000187 0.000000237 0.000003040 8 7 0.000000078 -0.000000691 0.000003946 9 7 -0.000000387 0.000001756 -0.000000430 10 6 -0.000000026 0.000000094 0.000000137 11 6 0.000000042 -0.000000276 -0.000001262 12 6 0.000000096 -0.000000920 0.000001054 13 6 -0.000000067 0.000000311 0.000000162 14 6 -0.000000088 0.000000813 -0.000002123 15 6 0.000000190 -0.000000821 -0.000001284 16 6 0.000000135 -0.000000568 -0.000000110 17 6 -0.000000299 0.000001511 0.000000433 18 6 0.000000132 -0.000000956 -0.000001194 19 6 0.000000054 -0.000000360 -0.000000057 20 6 -0.000000318 0.000001792 0.000000460 21 6 0.000000196 -0.000001399 0.000003029 22 6 0.000000440 -0.000002127 -0.000001616 23 6 -0.000000158 0.000000849 0.000000186 24 6 -0.000000030 -0.000000379 -0.000001118 25 6 -0.000000336 0.000000329 0.000004126 26 6 0.000000302 -0.000001004 -0.000001309 27 6 -0.000000139 0.000000871 -0.000000742 28 6 0.000000166 -0.000000468 -0.000001134 29 6 -0.000000312 0.000001416 -0.000000593 30 6 -0.000000248 0.000000689 -0.000000647 31 6 0.000000072 0.000001427 -0.000000750 32 1 0.000000231 -0.000001028 -0.000001514 33 1 0.000000170 -0.000001113 0.000001097 34 1 0.000000315 -0.000001877 0.000000782 35 1 -0.000000208 0.000001559 -0.000001863 36 1 -0.000000150 0.000001190 -0.000002108 37 1 0.000000013 0.000000519 -0.000003080 38 1 -0.000000252 0.000001166 0.000001386 39 1 -0.000000429 0.000002235 0.000000616 40 1 0.000000200 -0.000001092 -0.000000247 41 1 -0.000000512 0.000002713 0.000000664 42 1 0.000000290 -0.000002277 0.000002865 43 1 0.000000559 -0.000002898 -0.000001707 44 1 -0.000000314 0.000000919 0.000004726 45 1 0.000000405 -0.000001972 -0.000001610 46 1 -0.000000229 0.000001373 -0.000000542 47 1 0.000000214 -0.000000983 -0.000001352 48 1 -0.000000408 0.000002377 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004726 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000249 RMS 0.000000037 Search for a local minimum. Step number 186 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 186 DE= -4.14D-11 DEPred=-1.40D-12 R= 2.96D+01 Trust test= 2.96D+01 RLast= 2.14D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 186 185 184 183 182 181 180 179 178 177 RFO step: Lambda=-2.22091166D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006404 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000426 0.000006 NO RMS Displacement 0.000064 0.000004 NO Predicted change in Energy=-2.473608D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720586 2.572115 2 9 0 -3.568668 -1.110809 1.745507 3 9 0 -7.012474 -1.111376 -1.421997 4 8 0 -0.870879 0.268647 -1.268129 5 7 0 -2.116388 2.042196 0.709480 6 7 0 1.546307 -1.023600 0.239124 7 7 0 -1.807991 2.736021 -0.408215 8 7 0 -3.470246 3.763701 0.716493 9 7 0 8.641689 0.969488 -1.663935 10 6 0 -1.557702 -0.217207 -0.142852 11 6 0 -0.888935 -1.569571 0.262728 12 6 0 -1.426314 0.804075 1.011958 13 6 0 -3.036610 -0.461802 -0.473754 14 6 0 -0.805613 -2.526547 -0.929606 15 6 0 0.475068 -1.390088 0.874452 16 6 0 -3.968622 -0.892786 0.471562 17 6 0 -3.517896 -0.263975 -1.770261 18 6 0 2.648262 -0.974209 1.063726 19 6 0 -5.305124 -1.117981 0.185319 20 6 0 -4.850769 -0.476817 -2.109096 21 6 0 -3.108937 2.666757 1.363170 22 6 0 2.400799 -1.320535 2.369773 23 6 0 -5.723941 -0.900676 -1.119210 24 6 0 3.942814 -0.566295 0.498529 25 6 0 -2.650096 3.756354 -0.359941 26 6 0 5.123690 -0.597620 1.256111 27 6 0 4.007722 -0.131852 -0.833858 28 6 0 6.332095 -0.203587 0.705828 29 6 0 5.211403 0.263888 -1.395429 30 6 0 6.383522 0.231306 -0.627078 31 6 0 7.628242 0.638141 -1.199058 32 1 0 -1.532961 -2.012620 1.028631 33 1 0 -0.366520 1.026405 1.160749 34 1 0 -1.844487 0.412590 1.939201 35 1 0 -0.148426 -2.116408 -1.697687 36 1 0 -1.795873 -2.689919 -1.362451 37 1 0 -0.407189 -3.492149 -0.607355 38 1 0 -1.058950 1.225566 -1.330596 39 1 0 -2.811905 0.059130 -2.526911 40 1 0 -5.991243 -1.450713 0.954934 41 1 0 -5.211340 -0.319918 -3.119403 42 1 0 -3.524146 2.297185 2.290496 43 1 0 3.083840 -1.358035 3.206299 44 1 0 -2.663352 4.517499 -1.128008 45 1 0 5.106084 -0.938832 2.285925 46 1 0 3.096020 -0.108645 -1.420132 47 1 0 7.239266 -0.232712 1.299913 48 1 0 5.250676 0.599736 -2.426282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617824 4.273519 6.296612 0.000000 5 N 5.082410 3.622693 6.201602 2.933889 0.000000 6 N 2.562503 5.332894 8.718931 3.128019 4.799549 7 N 5.939296 4.747273 6.551096 2.775890 1.351201 8 N 7.163222 4.982911 6.394286 4.786527 2.190105 9 N 9.353919 12.846974 15.793713 9.546560 11.068877 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678900 2.965561 6.387353 2.407070 1.449358 13 C 5.018247 2.372638 4.138672 2.419707 2.918365 14 C 3.914637 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228882 1.352935 3.591432 3.737842 3.478720 17 C 6.258849 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976345 4.400749 5.650316 19 C 6.534257 2.334420 2.344899 4.868036 4.519900 20 C 7.402937 4.111410 2.355364 4.135513 4.665473 21 C 5.965226 3.824596 6.104838 4.205184 1.342587 22 C 1.712817 6.005683 10.150417 5.144289 5.871074 23 C 7.495344 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633728 11.135702 5.195176 6.600201 25 C 7.080875 5.382003 6.622167 4.019268 2.089699 26 C 4.705557 8.721236 12.438757 6.561788 7.725682 27 C 4.975190 8.063074 11.079264 4.914239 6.679304 28 C 6.080284 9.996454 13.543605 7.483472 8.741877 29 C 6.293191 9.425758 12.301026 6.083616 7.828764 30 C 6.768108 10.318746 13.486564 7.282766 8.792848 31 C 8.193125 11.708975 14.746562 8.507430 10.028545 32 H 2.769297 2.339076 6.069834 3.304185 4.108987 33 H 3.283197 3.894018 7.443748 2.593843 2.073045 34 H 3.416199 2.308909 6.350449 3.354937 2.059553 35 H 4.380743 4.956296 6.942712 2.528823 5.192428 36 H 4.784365 3.910984 5.450529 3.101230 5.175765 37 H 3.818536 4.604529 7.068346 3.846455 5.940066 38 H 5.212957 4.606488 6.396413 0.977224 2.438641 39 H 6.468246 4.493885 4.498411 2.322932 3.858823 40 H 6.935515 2.570878 2.609188 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871149 3.451581 6.129382 4.880430 2.132232 43 H 2.447696 6.815489 11.109344 6.189217 6.696122 44 H 8.014976 6.383928 7.119377 4.613604 3.130920 45 H 4.437185 8.693270 12.674301 7.057860 7.970935 46 H 4.904185 7.446050 10.158106 3.987699 6.027484 47 H 6.780323 10.852697 14.535919 8.521775 9.646350 48 H 7.116511 9.905080 12.422614 6.238940 8.135559 6 7 8 9 10 6 N 0.000000 7 N 5.079873 0.000000 8 N 6.950679 2.254814 0.000000 9 N 7.611734 10.672080 12.655949 0.000000 10 C 3.229712 2.975671 4.499325 10.380246 0.000000 11 C 2.495805 4.453420 5.942462 10.049460 1.562252 12 C 3.574093 2.427959 3.608926 10.418851 1.547212 13 C 4.671931 3.426350 4.411304 11.825727 1.535088 14 C 3.025939 5.382493 7.026886 10.100150 2.552973 15 C 1.298271 4.886959 6.492456 8.871567 2.557872 16 C 5.521374 4.313997 4.689482 12.924719 2.578070 17 C 5.500983 3.711997 4.733750 12.222449 2.548138 18 C 1.377212 5.982525 7.746257 6.865804 4.440609 19 C 6.852292 5.237896 5.242113 14.222899 3.868109 20 C 6.836350 4.740657 5.279375 13.577054 3.844191 21 C 6.045950 2.198878 1.323639 12.252400 3.604398 22 C 2.314734 6.471999 7.940526 7.775842 4.816674 23 C 7.397073 5.391266 5.495940 14.497089 4.333354 24 C 2.453501 6.693223 8.587772 5.395768 5.548775 25 C 6.388790 1.323839 1.353296 11.703480 4.126698 26 C 3.743447 7.869647 9.652359 4.833095 6.836871 27 C 2.829324 6.498337 8.573152 4.834835 5.608807 28 C 4.877910 8.726018 10.574752 3.510856 7.935322 29 C 4.214537 7.507192 9.595829 3.512382 6.900810 30 C 5.071859 8.568686 10.553660 2.592162 7.968605 31 C 6.466815 9.698919 11.688238 1.163175 9.285944 32 H 3.329169 4.968879 6.100524 10.939213 2.143943 33 H 2.951409 2.731716 4.162123 9.440864 2.159829 34 H 4.055908 3.303033 3.920211 11.101920 2.194046 35 H 2.795994 5.288001 7.172059 9.316116 2.830288 36 H 4.063475 5.509224 6.983892 11.064577 2.767391 37 H 3.259816 6.386862 7.986379 10.144198 3.502097 38 H 3.782874 1.921802 4.055497 9.709743 1.934187 39 H 5.274208 3.558435 4.967588 11.522079 2.707975 40 H 7.583500 6.073427 5.796757 15.061161 4.731064 41 H 7.578962 5.317151 5.866980 13.988831 4.713754 42 H 6.398846 3.228127 2.151990 12.861098 4.013758 43 H 3.358569 7.331849 8.682589 7.747660 5.836284 44 H 7.091831 2.103190 2.149761 11.860842 4.960891 45 H 4.107139 8.280541 9.906077 5.634145 7.129217 46 H 2.447833 5.758943 7.916823 5.654756 4.827044 47 H 5.844704 9.673879 11.445756 3.492345 8.914508 48 H 4.843755 7.645985 9.795008 3.495263 7.227410 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825842 4.489544 17 C 3.570583 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446025 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530079 24 C 4.940442 5.564985 7.047596 5.331953 3.584022 25 C 5.644012 3.477887 4.237356 6.572783 6.146237 26 C 6.171156 6.702753 8.342744 6.607175 4.731105 27 C 5.219846 5.814786 7.061244 5.376982 4.120816 28 C 7.362440 7.829559 9.446202 7.682296 5.978376 29 C 6.582187 7.081426 8.331017 6.648910 5.506439 30 C 7.544770 8.000502 9.446841 7.705903 6.308196 31 C 8.919256 9.322077 10.745931 9.012091 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183825 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221859 2.408354 2.737248 3.781973 3.749279 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091748 3.427674 5.621358 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405299 5.620931 43 H 4.948970 5.461807 7.197634 5.796462 3.499176 44 H 6.491157 4.460856 5.035952 7.287602 6.982772 45 H 6.358570 6.879893 8.610857 6.914379 4.862324 46 H 4.565763 5.215326 6.215264 4.616233 3.711684 47 H 8.302445 8.732131 10.430341 8.657512 6.875675 48 H 7.044962 7.513018 8.580113 6.977989 6.136829 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783488 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768868 4.309852 6.818478 4.531536 4.997266 22 C 6.660007 7.299805 1.373659 8.012122 8.564891 23 C 2.368916 2.386606 8.652422 1.387237 1.386348 24 C 7.918216 7.803909 1.470274 9.269671 9.172503 25 C 4.903510 4.348002 7.244146 5.577242 5.081559 26 C 9.130869 9.162274 2.511289 10.496548 10.527537 27 C 8.118202 7.584803 2.481637 9.420206 8.956456 28 C 10.326405 10.156623 3.780552 11.684687 11.534943 29 C 9.439089 8.753274 3.761651 10.724070 10.114607 30 C 10.470791 9.979492 4.273670 11.794279 11.353727 31 C 11.816174 11.197165 5.702637 13.125259 12.561729 32 H 2.738028 3.851172 4.308382 3.967464 4.817871 33 H 4.139253 4.493002 3.619499 5.471715 5.749787 34 H 2.893081 4.125305 4.782726 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579794 4.996954 36 H 3.363648 3.002812 5.346058 4.145048 3.845476 37 H 4.539224 4.631410 4.297478 5.500434 5.576097 38 H 4.025093 2.908341 4.931045 5.081358 4.228718 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800971 7.092644 4.389420 5.367628 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790815 4.899513 7.948321 6.361008 5.539903 45 H 9.254421 9.554115 2.745161 10.622518 10.893511 46 H 7.355443 6.624998 2.668190 8.612517 7.985091 47 H 11.257824 11.186755 4.656492 12.624885 12.563832 48 H 9.778577 8.835396 4.629256 11.008902 10.163600 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072182 8.852157 0.000000 24 C 7.805602 2.539339 9.806888 0.000000 25 C 2.089705 7.664051 5.631424 7.930241 0.000000 26 C 8.856848 3.029355 11.108785 1.403346 9.055410 27 C 7.956505 3.776033 9.766155 1.402929 7.724590 28 C 9.889593 4.412638 12.213300 2.425530 9.874044 29 C 9.089098 4.958492 11.000649 2.426026 8.664452 30 C 9.999964 5.220289 12.170220 2.803608 9.700700 31 C 11.223516 6.625643 13.440802 4.232594 10.773653 32 H 4.948958 4.213325 4.838797 5.688319 6.037978 33 H 3.201965 3.824646 6.133010 4.641722 3.870380 34 H 2.648002 4.605602 5.111625 6.043725 4.137126 35 H 6.404072 4.865818 5.735766 4.895350 6.522058 36 H 6.152002 5.780724 4.323226 6.395745 6.579450 37 H 7.008176 4.632925 5.936799 5.357809 7.591616 38 H 3.679110 5.669676 5.131055 5.619084 3.143057 39 H 4.692619 7.283768 3.373841 7.427697 4.288520 40 H 5.042609 8.511468 2.162420 9.983787 6.325006 41 H 5.782196 9.438058 2.144950 9.846252 5.548928 42 H 1.081164 6.942560 5.166382 8.195495 3.149278 43 H 7.612264 1.080614 9.823249 2.949018 8.470718 44 H 3.135244 8.483086 6.222853 8.493057 1.081409 45 H 9.018776 2.733367 11.352790 2.164894 9.444771 46 H 7.345142 4.039232 8.860563 2.146571 7.005717 47 H 10.746917 5.073335 13.203904 3.408825 10.791999 48 H 9.408275 5.900118 11.153560 3.409494 8.755353 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809183 6.140466 8.076875 7.519641 8.393288 33 H 5.726164 4.945099 6.825780 6.182936 7.027913 34 H 7.074082 6.498818 8.292007 7.805605 8.620835 35 H 6.231119 4.685960 7.171674 5.872387 7.023126 36 H 7.688624 6.364341 8.747771 7.604472 8.716469 37 H 6.514708 5.552867 7.612952 6.804223 7.744563 38 H 6.945509 5.268824 7.798529 6.344002 7.541478 39 H 8.815682 7.029241 9.702184 8.105286 9.391214 40 H 11.151691 10.242972 12.388787 11.574254 12.588359 41 H 11.226535 9.500010 12.161284 10.580477 11.872504 42 H 9.177957 8.508281 10.291283 9.696915 10.532899 43 H 2.922748 4.322031 4.258670 5.322881 5.301763 44 H 9.616990 8.136721 10.323259 8.954133 10.023388 45 H 1.085013 3.404506 2.130820 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344798 3.257869 0.000000 34 H 9.981591 2.609181 1.779648 0.000000 35 H 8.265152 3.059497 4.253879 4.743354 0.000000 36 H 9.995831 2.499027 4.713879 4.530876 1.776339 37 H 9.054146 2.476453 4.852337 4.878295 1.774386 38 H 8.708024 4.034413 2.593439 3.459707 3.483187 39 H 10.540168 4.309261 4.529279 4.583338 3.537613 40 H 13.946089 4.494158 6.149471 4.651480 6.451207 41 H 13.017699 5.796715 6.603376 6.120600 5.557135 42 H 11.802761 4.912386 3.586337 2.548795 6.839655 43 H 6.636527 5.146413 4.666349 5.387862 5.922140 44 H 10.998699 6.969314 4.764618 5.189277 7.117451 45 H 4.581838 6.841836 5.922632 7.089217 6.698187 46 H 4.598653 5.572165 4.465251 5.997118 3.825516 47 H 2.674798 8.955089 7.710558 9.129057 8.192185 48 H 2.675887 8.048513 6.678452 8.332695 6.087576 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817126 0.000000 39 H 3.153659 4.698823 2.421692 0.000000 40 H 4.950459 6.147347 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778147 2.500402 4.299670 42 H 6.418891 7.185356 4.509752 5.359439 4.681563 43 H 6.816084 5.593360 6.664917 8.344931 9.350635 44 H 7.263220 8.337614 3.667693 4.675046 7.143743 45 H 8.000873 6.729537 7.468031 9.319542 11.188576 46 H 5.531448 4.937730 4.364850 6.013043 9.487910 47 H 9.734464 8.528181 8.826468 10.758987 13.290934 48 H 7.849040 7.215501 6.434561 8.081312 11.917119 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818806 4.166165 9.291842 0.000000 45 H 11.664041 9.216978 2.261037 10.089134 0.000000 46 H 8.482004 7.961367 4.792180 7.393032 4.297026 47 H 13.211947 11.101020 4.708314 11.248162 2.453832 48 H 10.525206 10.105781 6.344605 8.925594 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5794811092 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000003 0.000000 Rot= 1.000000 -0.000002 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 2532 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A^-1*A deviation from orthogonality is 2.95D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.76D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000445 -0.000002286 -0.000001726 2 9 0.000000325 -0.000001738 -0.000000396 3 9 -0.000000187 0.000001097 0.000000232 4 8 -0.000000336 0.000001126 0.000000534 5 7 -0.000000155 -0.000000454 0.000002414 6 7 -0.000000161 -0.000000144 -0.000001053 7 7 -0.000000228 0.000000445 0.000002634 8 7 -0.000000008 -0.000000988 0.000004445 9 7 -0.000000142 0.000001828 -0.000000551 10 6 0.000000051 0.000000029 0.000000086 11 6 0.000000244 -0.000000304 -0.000001153 12 6 0.000000248 -0.000001117 0.000001077 13 6 -0.000000019 0.000000366 0.000000295 14 6 -0.000000059 0.000000870 -0.000002059 15 6 0.000000129 -0.000000940 -0.000001385 16 6 0.000000076 -0.000000601 -0.000000068 17 6 -0.000000287 0.000001526 0.000000381 18 6 0.000000497 -0.000000891 -0.000001414 19 6 0.000000042 -0.000000330 -0.000000142 20 6 -0.000000368 0.000001774 0.000000441 21 6 -0.000000035 -0.000001477 0.000003339 22 6 0.000000430 -0.000002170 -0.000001463 23 6 -0.000000165 0.000000798 0.000000307 24 6 0.000000349 -0.000000328 -0.000001132 25 6 0.000000199 0.000000156 0.000003704 26 6 -0.000000131 -0.000001086 -0.000001427 27 6 -0.000000167 0.000000802 -0.000000356 28 6 0.000000095 -0.000000534 -0.000001106 29 6 -0.000000289 0.000001481 -0.000000609 30 6 0.000000015 0.000000797 -0.000000903 31 6 -0.000000464 0.000001281 -0.000000465 32 1 0.000000201 -0.000001013 -0.000001571 33 1 0.000000143 -0.000001068 0.000001102 34 1 0.000000326 -0.000001897 0.000000750 35 1 -0.000000241 0.000001528 -0.000001841 36 1 -0.000000156 0.000001176 -0.000002127 37 1 0.000000007 0.000000549 -0.000003097 38 1 -0.000000235 0.000001152 0.000001489 39 1 -0.000000423 0.000002234 0.000000592 40 1 0.000000223 -0.000001070 -0.000000292 41 1 -0.000000500 0.000002711 0.000000668 42 1 0.000000360 -0.000002247 0.000002690 43 1 0.000000599 -0.000002892 -0.000001662 44 1 -0.000000337 0.000001011 0.000004658 45 1 0.000000429 -0.000001971 -0.000001735 46 1 -0.000000237 0.000001418 -0.000000547 47 1 0.000000295 -0.000001009 -0.000001352 48 1 -0.000000398 0.000002404 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004658 RMS 0.000001287 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 0.000000070 Search for a local minimum. Step number 187 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 187 DE= 9.23D-11 DEPred=-2.47D-11 R=-3.73D+00 Trust test=-3.73D+00 RLast= 2.12D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 187 186 185 184 183 182 181 180 179 178 RFO step: Lambda=-5.89504453D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40874 0.59126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003729 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 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-3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13751 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 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=-3.358256D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572123 2 9 0 -3.568668 -1.110798 1.745513 3 9 0 -7.012475 -1.111382 -1.421989 4 8 0 -0.870879 0.268633 -1.268134 5 7 0 -2.116383 2.042199 0.709462 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807983 2.736015 -0.408237 8 7 0 -3.470234 3.763709 0.716465 9 7 0 8.641681 0.969512 -1.663928 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569573 0.262737 12 6 0 -1.426311 0.804078 1.011950 13 6 0 -3.036610 -0.461807 -0.473752 14 6 0 -0.805616 -2.526558 -0.929591 15 6 0 0.475067 -1.390088 0.874459 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517897 -0.263988 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117979 0.185326 20 6 0 -4.850769 -0.476831 -2.109094 21 6 0 -3.108929 2.666768 1.363149 22 6 0 2.400800 -1.320533 2.369778 23 6 0 -5.723942 -0.900682 -1.119204 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650084 3.756352 -0.359969 26 6 0 5.123700 -0.597686 1.256091 27 6 0 4.007706 -0.131783 -0.833834 28 6 0 6.332104 -0.203646 0.705810 29 6 0 5.211386 0.263964 -1.395404 30 6 0 6.383517 0.231318 -0.627074 31 6 0 7.628236 0.638160 -1.199053 32 1 0 -1.532963 -2.012617 1.028643 33 1 0 -0.366517 1.026407 1.160739 34 1 0 -1.844486 0.412601 1.939196 35 1 0 -0.148429 -2.116424 -1.697675 36 1 0 -1.795876 -2.689933 -1.362434 37 1 0 -0.407192 -3.492158 -0.607333 38 1 0 -1.058946 1.225552 -1.330605 39 1 0 -2.811905 0.059111 -2.526913 40 1 0 -5.991245 -1.450704 0.954943 41 1 0 -5.211341 -0.319939 -3.119401 42 1 0 -3.524139 2.297203 2.290477 43 1 0 3.083841 -1.358024 3.206304 44 1 0 -2.663338 4.517492 -1.128041 45 1 0 5.106104 -0.938959 2.285885 46 1 0 3.095995 -0.108527 -1.420092 47 1 0 7.239284 -0.232823 1.299877 48 1 0 5.250648 0.599867 -2.426239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799544 7 N 5.939300 4.747275 6.551099 2.775889 1.351201 8 N 7.163227 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846969 15.793710 9.546554 11.068857 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824600 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195174 6.600195 25 C 7.080880 5.382007 6.622173 4.019268 2.089699 26 C 4.705557 8.721243 12.438760 6.561798 7.725710 27 C 4.975189 8.063061 11.079257 4.914218 6.679253 28 C 6.080284 9.996459 13.543607 7.483479 8.741897 29 C 6.293190 9.425745 12.301019 6.083598 7.828715 30 C 6.768107 10.318742 13.486561 7.282761 8.792833 31 C 8.193124 11.708970 14.746559 8.507424 10.028526 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956295 6.942712 2.528822 5.192427 36 H 4.784363 3.910984 5.450530 3.101230 5.175766 37 H 3.818532 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451584 6.129384 4.880430 2.132232 43 H 2.447696 6.815491 11.109345 6.189218 6.696123 44 H 8.014981 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693285 12.674305 7.057879 7.970993 46 H 4.904184 7.446028 10.158095 3.987659 6.027396 47 H 6.780323 10.852708 14.535923 8.521789 9.646389 48 H 7.116509 9.905061 12.422604 6.238912 8.135483 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672056 12.655920 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418837 1.547212 13 C 4.671929 3.426351 4.411307 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.314000 4.689486 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222445 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237899 5.242118 14.222895 3.868109 20 C 6.836349 4.740659 5.279379 13.577051 3.844191 21 C 6.045945 2.198878 1.323639 12.252376 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495946 14.497085 4.333354 24 C 2.453501 6.693215 8.587763 5.395768 5.548773 25 C 6.388783 1.323839 1.353296 11.703451 4.126699 26 C 3.743444 7.869675 9.652391 4.833096 6.836880 27 C 2.829327 6.498280 8.573090 4.834835 5.608789 28 C 4.877908 8.726037 10.574774 3.510856 7.935328 29 C 4.214540 7.507135 9.595766 3.512382 6.900794 30 C 5.071859 8.568668 10.553638 2.592162 7.968600 31 C 6.466816 9.698898 11.688212 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951404 2.731716 4.162122 9.440848 2.159829 34 H 4.055905 3.303033 3.920211 11.101908 2.194045 35 H 2.795995 5.287999 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983895 11.064585 2.767392 37 H 3.259818 6.386861 7.986380 10.144210 3.502097 38 H 3.782868 1.921801 4.055495 9.709729 1.934187 39 H 5.274206 3.558435 4.967589 11.522075 2.707974 40 H 7.583499 6.073430 5.796763 15.061157 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398841 3.228127 2.151990 12.861076 4.013758 43 H 3.358569 7.331850 8.682589 7.747656 5.836285 44 H 7.091824 2.103190 2.149761 11.860810 4.960892 45 H 4.107133 8.280600 9.906146 5.634146 7.129234 46 H 2.447839 5.758843 7.916719 5.654756 4.827011 47 H 5.844702 9.673919 11.445804 3.492344 8.914520 48 H 4.843759 7.645897 9.794911 3.495262 7.227385 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583061 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702775 8.342750 6.607158 4.731103 27 C 5.219849 5.814748 7.061230 5.377006 4.120818 28 C 7.362438 7.829574 9.446206 7.682285 5.978375 29 C 6.582190 7.081391 8.331004 6.648933 5.506440 30 C 7.544770 8.000492 9.446837 7.705909 6.308196 31 C 8.919257 9.322064 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358562 6.879937 8.610869 6.914346 4.862319 46 H 4.565769 5.215259 6.215240 4.616279 3.711688 47 H 8.302442 8.732160 10.430350 8.657492 6.875673 48 H 7.044968 7.512964 8.580094 6.978025 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818476 4.531539 4.997268 22 C 6.660008 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903514 4.348005 7.244142 5.577247 5.081564 26 C 9.130875 9.162278 2.511289 10.496553 10.527541 27 C 8.118190 7.584792 2.481637 9.420196 8.956447 28 C 10.326409 10.156627 3.780551 11.684690 11.534945 29 C 9.439078 8.753264 3.761651 10.724060 10.114598 30 C 10.470788 9.979488 4.273669 11.794275 11.353724 31 C 11.816170 11.197161 5.702637 13.125256 12.561726 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125304 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500434 5.576097 38 H 4.025094 2.908343 4.931043 5.081360 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092643 4.389423 5.367628 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948317 6.361014 5.539908 45 H 9.254433 9.554124 2.745159 10.622527 10.893518 46 H 7.355423 6.624979 2.668190 8.612501 7.985076 47 H 11.257833 11.186762 4.656491 12.624893 12.563838 48 H 9.778560 8.835380 4.629256 11.008888 10.163587 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805595 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631430 7.930232 0.000000 26 C 8.856879 3.029355 11.108788 1.403345 9.055441 27 C 7.956451 3.776030 9.766147 1.402929 7.724527 28 C 9.889614 4.412638 12.213303 2.425529 9.874066 29 C 9.089044 4.958489 11.000640 2.426026 8.664388 30 C 9.999946 5.220287 12.170217 2.803607 9.700678 31 C 11.223495 6.625641 13.440798 4.232594 10.773627 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641717 3.870379 34 H 2.648002 4.605605 5.111624 6.043721 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522057 36 H 6.152004 5.780723 4.323226 6.395746 6.579452 37 H 7.008177 4.632922 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042613 8.511469 2.162420 9.983785 6.325012 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166384 8.195490 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483087 6.222860 8.493047 1.081409 45 H 9.018840 2.733369 11.352797 2.164893 9.444837 46 H 7.345051 4.039229 8.860549 2.146571 7.005610 47 H 10.746960 5.073336 13.203910 3.408825 10.792044 48 H 9.408192 5.900114 11.153548 3.409494 8.755252 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393289 33 H 5.726190 4.945053 6.825797 6.182895 7.027901 34 H 7.074102 6.498785 8.292021 7.805573 8.620825 35 H 6.231102 4.685988 7.171663 5.872412 7.023133 36 H 7.688609 6.364363 8.747760 7.604493 8.716475 37 H 6.514682 5.552904 7.612933 6.804257 7.744571 38 H 6.945524 5.268786 7.798539 6.343967 7.541466 39 H 8.815687 7.029229 9.702187 8.105275 9.391210 40 H 11.151696 10.242963 12.388790 11.574245 12.588355 41 H 11.226537 9.500002 12.161286 10.580470 11.872502 42 H 9.177988 8.508231 10.291304 9.696864 10.532883 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617021 8.136655 10.323281 8.954064 10.023365 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344784 3.257869 0.000000 34 H 9.981580 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708012 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309261 4.529279 4.583337 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451206 41 H 13.017696 5.796714 6.603376 6.120599 5.557134 42 H 11.802742 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666350 5.387865 5.922140 44 H 10.998670 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841827 5.922685 7.089260 6.698155 46 H 4.598653 5.572173 4.465171 5.997061 3.825570 47 H 2.674798 8.955085 7.710592 9.129084 8.192165 48 H 2.675887 8.048519 6.678390 8.332648 6.087617 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143749 45 H 8.000842 6.729485 7.468062 9.319551 11.188585 46 H 5.531490 4.937798 4.364781 6.013022 9.487895 47 H 9.734445 8.528148 8.826490 10.758994 13.290941 48 H 7.849075 7.215555 6.434507 8.081295 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606894 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664046 9.217042 2.261047 10.089201 0.000000 46 H 8.481991 7.961283 4.792174 7.392920 4.297025 47 H 13.211952 11.101063 4.708317 11.248209 2.453834 48 H 10.525195 10.105704 6.344598 8.925485 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797404047 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 2134. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 2799 2616. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2134. Iteration 1 A^-1*A deviation from orthogonality is 2.47D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000488 -0.000002396 -0.000001644 2 9 0.000000325 -0.000001746 -0.000000338 3 9 -0.000000216 0.000001083 0.000000230 4 8 -0.000000223 0.000001127 0.000000485 5 7 0.000000001 -0.000000751 0.000002395 6 7 0.000000054 -0.000000204 -0.000001155 7 7 -0.000000106 0.000000283 0.000002903 8 7 0.000000014 -0.000000831 0.000004195 9 7 -0.000000349 0.000001769 -0.000000450 10 6 -0.000000041 0.000000068 0.000000133 11 6 0.000000091 -0.000000296 -0.000001248 12 6 0.000000143 -0.000000994 0.000001058 13 6 -0.000000081 0.000000330 0.000000130 14 6 -0.000000071 0.000000818 -0.000002140 15 6 0.000000230 -0.000000793 -0.000001261 16 6 0.000000120 -0.000000571 -0.000000103 17 6 -0.000000268 0.000001511 0.000000465 18 6 0.000000123 -0.000000939 -0.000001291 19 6 0.000000074 -0.000000357 -0.000000038 20 6 -0.000000325 0.000001789 0.000000453 21 6 0.000000162 -0.000001351 0.000003032 22 6 0.000000440 -0.000002141 -0.000001478 23 6 -0.000000165 0.000000844 0.000000186 24 6 0.000000108 -0.000000360 -0.000001089 25 6 -0.000000209 0.000000265 0.000004003 26 6 0.000000309 -0.000001012 -0.000001294 27 6 -0.000000131 0.000000887 -0.000000786 28 6 0.000000145 -0.000000437 -0.000001242 29 6 -0.000000139 0.000001430 -0.000000524 30 6 -0.000000104 0.000000761 -0.000000781 31 6 -0.000000269 0.000001312 -0.000000581 32 1 0.000000233 -0.000001023 -0.000001516 33 1 0.000000178 -0.000001103 0.000001098 34 1 0.000000317 -0.000001871 0.000000768 35 1 -0.000000229 0.000001544 -0.000001840 36 1 -0.000000138 0.000001191 -0.000002103 37 1 0.000000004 0.000000534 -0.000003082 38 1 -0.000000253 0.000001186 0.000001391 39 1 -0.000000432 0.000002234 0.000000615 40 1 0.000000197 -0.000001090 -0.000000258 41 1 -0.000000516 0.000002712 0.000000657 42 1 0.000000325 -0.000002244 0.000002777 43 1 0.000000583 -0.000002895 -0.000001687 44 1 -0.000000322 0.000000950 0.000004702 45 1 0.000000402 -0.000001977 -0.000001634 46 1 -0.000000252 0.000001380 -0.000000539 47 1 0.000000202 -0.000000996 -0.000001352 48 1 -0.000000433 0.000002373 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004702 RMS 0.000001281 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 0.000000021 Search for a local minimum. Step number 188 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 188 DE= -7.82D-11 DEPred=-3.36D-11 R= 2.33D+00 Trust test= 2.33D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 188 187 186 185 184 183 182 181 180 179 RFO step: Lambda=-6.73136500D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73249 0.26751 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001004 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 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1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 -0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 -0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 -0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 -0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 -0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 0.00000 2.20689 A48 2.04895 -0.00000 -0.00000 0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 -0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 0.00000 -0.00000 0.00000 2.12152 A53 2.09459 -0.00000 -0.00000 -0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 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0.00000 0.00544 D25 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 0.00000 -0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 -0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 -0.00000 0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 -0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 -0.00000 0.00000 0.00000 -0.91568 D31 1.25266 0.00000 -0.00000 0.00000 0.00000 1.25266 D32 -2.98202 -0.00000 -0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 -0.00000 -0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 0.00000 -0.00000 0.00000 0.00000 -0.81757 D35 1.23094 -0.00000 -0.00000 0.00000 0.00000 1.23094 D36 1.18052 -0.00000 -0.00000 0.00000 0.00000 1.18052 D37 -2.93432 0.00000 -0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 -0.00000 -0.00000 0.00000 0.00000 -0.88582 D39 1.16051 0.00000 0.00000 -0.00000 0.00000 1.16051 D40 -0.92406 -0.00000 0.00000 -0.00000 0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 -0.00000 0.00000 -3.02402 D42 -3.07199 -0.00000 0.00000 -0.00000 0.00000 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0.00216 -0.00000 -0.00000 0.00000 -0.00000 0.00216 D80 -3.13936 0.00000 -0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 -0.00000 -0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D86 -3.13585 -0.00000 -0.00000 0.00000 -0.00000 -3.13585 D87 3.13892 0.00000 0.00000 -0.00000 0.00000 3.13892 D88 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D89 -3.05099 -0.00000 -0.00002 -0.00000 -0.00002 -3.05100 D90 0.09121 -0.00000 -0.00002 -0.00000 -0.00002 0.09119 D91 0.09485 -0.00000 -0.00002 -0.00000 -0.00002 0.09484 D92 -3.04614 -0.00000 -0.00002 0.00000 -0.00002 -3.04615 D93 -3.14155 0.00000 -0.00000 0.00000 0.00000 -3.14155 D94 0.00174 0.00000 0.00000 -0.00000 0.00000 0.00174 D95 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00003 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 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D101 -3.13679 0.00000 -0.00000 0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 -0.00000 0.00000 -0.00000 0.01184 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13035 D105 3.13763 0.00000 0.00000 -0.00000 0.00000 3.13763 D106 -0.00198 -0.00000 0.00000 -0.00000 0.00000 -0.00198 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000066 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-3.482106D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572121 2 9 0 -3.568668 -1.110801 1.745511 3 9 0 -7.012475 -1.111380 -1.421991 4 8 0 -0.870879 0.268636 -1.268133 5 7 0 -2.116384 2.042198 0.709467 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807985 2.736017 -0.408232 8 7 0 -3.470236 3.763707 0.716473 9 7 0 8.641683 0.969507 -1.663929 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888936 -1.569573 0.262734 12 6 0 -1.426311 0.804077 1.011952 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805616 -2.526556 -0.929595 15 6 0 0.475067 -1.390089 0.874457 16 6 0 -3.968622 -0.892784 0.471566 17 6 0 -3.517897 -0.263984 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305125 -1.117979 0.185325 20 6 0 -4.850770 -0.476827 -2.109094 21 6 0 -3.108930 2.666765 1.363154 22 6 0 2.400799 -1.320534 2.369777 23 6 0 -5.723942 -0.900680 -1.119205 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650086 3.756352 -0.359962 26 6 0 5.123697 -0.597667 1.256096 27 6 0 4.007710 -0.131801 -0.833840 28 6 0 6.332101 -0.203630 0.705815 29 6 0 5.211390 0.263944 -1.395410 30 6 0 6.383518 0.231316 -0.627075 31 6 0 7.628237 0.638156 -1.199054 32 1 0 -1.532963 -2.012618 1.028640 33 1 0 -0.366517 1.026406 1.160741 34 1 0 -1.844486 0.412597 1.939197 35 1 0 -0.148428 -2.116420 -1.697678 36 1 0 -1.795876 -2.689930 -1.362439 37 1 0 -0.407191 -3.492156 -0.607339 38 1 0 -1.058947 1.225555 -1.330603 39 1 0 -2.811906 0.059116 -2.526912 40 1 0 -5.991244 -1.450705 0.954941 41 1 0 -5.211341 -0.319933 -3.119401 42 1 0 -3.524140 2.297198 2.290482 43 1 0 3.083841 -1.358027 3.206303 44 1 0 -2.663340 4.517494 -1.128032 45 1 0 5.106098 -0.938925 2.285896 46 1 0 3.096001 -0.108559 -1.420103 47 1 0 7.239279 -0.232792 1.299887 48 1 0 5.250656 0.599832 -2.426250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082414 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128017 4.799545 7 N 5.939299 4.747275 6.551098 2.775889 1.351201 8 N 7.163225 4.982914 6.394291 4.786526 2.190105 9 N 9.353918 12.846970 15.793711 9.546555 11.068861 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678903 2.965562 6.387353 2.407070 1.449358 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965230 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135701 5.195174 6.600196 25 C 7.080878 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721241 12.438759 6.561795 7.725701 27 C 4.975189 8.063064 11.079259 4.914224 6.679266 28 C 6.080284 9.996457 13.543607 7.483477 8.741890 29 C 6.293190 9.425749 12.301021 6.083603 7.828727 30 C 6.768108 10.318743 13.486562 7.282762 8.792836 31 C 8.193124 11.708971 14.746560 8.507426 10.028530 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593844 2.073045 34 H 3.416203 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942712 2.528822 5.192427 36 H 4.784364 3.910984 5.450530 3.101230 5.175766 37 H 3.818533 4.604530 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451583 6.129383 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696122 44 H 8.014979 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693280 12.674304 7.057874 7.970976 46 H 4.904184 7.446034 10.158098 3.987670 6.027419 47 H 6.780323 10.852705 14.535922 8.521785 9.646377 48 H 7.116510 9.905066 12.422607 6.238919 8.135503 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672061 12.655925 0.000000 10 C 3.229710 2.975671 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418840 1.547212 13 C 4.671930 3.426351 4.411306 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100156 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689485 12.924715 2.578071 17 C 5.500981 3.711998 4.733752 12.222446 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242117 14.222896 3.868109 20 C 6.836349 4.740658 5.279378 13.577052 3.844191 21 C 6.045945 2.198878 1.323639 12.252381 3.604398 22 C 2.314734 6.472000 7.940527 7.775841 4.816674 23 C 7.397072 5.391268 5.495945 14.497086 4.333354 24 C 2.453501 6.693216 8.587765 5.395768 5.548773 25 C 6.388785 1.323839 1.353296 11.703456 4.126699 26 C 3.743445 7.869666 9.652381 4.833095 6.836877 27 C 2.829326 6.498294 8.573105 4.834835 5.608794 28 C 4.877909 8.726031 10.574766 3.510856 7.935326 29 C 4.214539 7.507149 9.595782 3.512382 6.900798 30 C 5.071859 8.568671 10.553642 2.592162 7.968601 31 C 6.466815 9.698902 11.688217 1.163175 9.285940 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440851 2.159829 34 H 4.055905 3.303034 3.920211 11.101910 2.194045 35 H 2.795995 5.288000 7.172059 9.316122 2.830288 36 H 4.063476 5.509224 6.983895 11.064583 2.767392 37 H 3.259818 6.386861 7.986380 10.144207 3.502097 38 H 3.782869 1.921801 4.055496 9.709732 1.934187 39 H 5.274206 3.558435 4.967589 11.522076 2.707974 40 H 7.583499 6.073429 5.796762 15.061158 4.731064 41 H 7.578960 5.317152 5.866983 13.988828 4.713754 42 H 6.398842 3.228127 2.151990 12.861080 4.013758 43 H 3.358569 7.331849 8.682588 7.747657 5.836284 44 H 7.091825 2.103190 2.149762 11.860816 4.960892 45 H 4.107135 8.280583 9.906126 5.634145 7.129229 46 H 2.447837 5.758869 7.916746 5.654756 4.827020 47 H 5.844702 9.673907 11.445789 3.492344 8.914516 48 H 4.843758 7.645919 9.794935 3.495262 7.227391 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564981 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702768 8.342748 6.607163 4.731104 27 C 5.219848 5.814758 7.061234 5.377000 4.120817 28 C 7.362439 7.829569 9.446205 7.682288 5.978375 29 C 6.582189 7.081400 8.331007 6.648927 5.506440 30 C 7.544770 8.000493 9.446838 7.705908 6.308196 31 C 8.919256 9.322066 10.745927 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358564 6.879925 8.610865 6.914355 4.862320 46 H 4.565767 5.215276 6.215247 4.616267 3.711687 47 H 8.302443 8.732151 10.430347 8.657498 6.875674 48 H 7.044966 7.512978 8.580099 6.978015 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531538 4.997268 22 C 6.660008 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081563 26 C 9.130873 9.162277 2.511289 10.496552 10.527540 27 C 8.118193 7.584795 2.481637 9.420199 8.956449 28 C 10.326408 10.156626 3.780552 11.684689 11.534945 29 C 9.439081 8.753266 3.761651 10.724063 10.114601 30 C 10.470788 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197162 5.702637 13.125256 12.561726 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560349 3.845791 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389422 5.367628 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790819 4.899516 7.948317 6.361013 5.539908 45 H 9.254430 9.554121 2.745159 10.622524 10.893516 46 H 7.355428 6.624984 2.668190 8.612505 7.985080 47 H 11.257831 11.186760 4.656492 12.624891 12.563836 48 H 9.778564 8.835384 4.629256 11.008892 10.163591 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631429 7.930233 0.000000 26 C 8.856869 3.029355 11.108787 1.403345 9.055431 27 C 7.956465 3.776031 9.766149 1.402929 7.724542 28 C 9.889607 4.412638 12.213302 2.425530 9.874058 29 C 9.089057 4.958490 11.000643 2.426026 8.664403 30 C 9.999950 5.220288 12.170218 2.803608 9.700682 31 C 11.223499 6.625641 13.440799 4.232594 10.773632 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641717 3.870379 34 H 2.648002 4.605604 5.111624 6.043721 4.137127 35 H 6.404071 4.865818 5.735766 4.895352 6.522058 36 H 6.152004 5.780723 4.323226 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679109 5.669675 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983786 6.325011 41 H 5.782197 9.438059 2.144950 9.846250 5.548931 42 H 1.081164 6.942562 5.166383 8.195490 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470716 44 H 3.135245 8.483086 6.222859 8.493049 1.081409 45 H 9.018821 2.733369 11.352795 2.164893 9.444818 46 H 7.345075 4.039230 8.860553 2.146571 7.005638 47 H 10.746947 5.073335 13.203908 3.408825 10.792030 48 H 9.408213 5.900115 11.153551 3.409494 8.755278 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393289 33 H 5.726182 4.945065 6.825791 6.182905 7.027903 34 H 7.074096 6.498793 8.292016 7.805581 8.620827 35 H 6.231107 4.685981 7.171667 5.872406 7.023131 36 H 7.688613 6.364358 8.747764 7.604488 8.716474 37 H 6.514689 5.552895 7.612939 6.804249 7.744570 38 H 6.945519 5.268796 7.798535 6.343976 7.541468 39 H 8.815685 7.029232 9.702186 8.105278 9.391211 40 H 11.151695 10.242966 12.388789 11.574247 12.588356 41 H 11.226537 9.500005 12.161285 10.580472 11.872502 42 H 9.177978 8.508243 10.291297 9.696877 10.532886 43 H 2.922750 4.322027 4.258670 5.322877 5.301761 44 H 9.617011 8.136671 10.323273 8.954081 10.023369 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344786 3.257870 0.000000 34 H 9.981582 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253878 4.743353 0.000000 36 H 9.995837 2.499026 4.713880 4.530876 1.776339 37 H 9.054154 2.476453 4.852336 4.878295 1.774386 38 H 8.708014 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583338 3.537612 40 H 13.946086 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802745 4.912387 3.586336 2.548795 6.839654 43 H 6.636524 5.146414 4.666349 5.387863 5.922141 44 H 10.998676 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841830 5.922670 7.089247 6.698164 46 H 4.598653 5.572171 4.465192 5.997075 3.825556 47 H 2.674798 8.955087 7.710582 9.129076 8.192171 48 H 2.675887 8.048518 6.678406 8.332660 6.087606 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816084 5.593360 6.664915 8.344931 9.350636 44 H 7.263223 8.337615 3.667694 4.675048 7.143748 45 H 8.000850 6.729499 7.468053 9.319549 11.188582 46 H 5.531479 4.937780 4.364799 6.013028 9.487899 47 H 9.734450 8.528157 8.826483 10.758992 13.290939 48 H 7.849066 7.215541 6.434521 8.081299 11.917109 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664044 9.217024 2.261044 10.089182 0.000000 46 H 8.481994 7.961305 4.792176 7.392949 4.297025 47 H 13.211951 11.101050 4.708316 11.248195 2.453833 48 H 10.525198 10.105724 6.344600 8.925513 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797045686 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1085. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1085. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000478 -0.000002375 -0.000001684 2 9 0.000000328 -0.000001739 -0.000000368 3 9 -0.000000187 0.000001087 0.000000233 4 8 -0.000000216 0.000001135 0.000000465 5 7 0.000000054 -0.000000756 0.000002332 6 7 0.000000086 -0.000000190 -0.000001129 7 7 -0.000000163 0.000000359 0.000002877 8 7 -0.000000014 -0.000000787 0.000004182 9 7 -0.000000234 0.000001813 -0.000000503 10 6 0.000000004 0.000000065 0.000000154 11 6 0.000000120 -0.000000290 -0.000001206 12 6 0.000000169 -0.000001036 0.000001073 13 6 -0.000000052 0.000000331 0.000000183 14 6 -0.000000078 0.000000818 -0.000002118 15 6 0.000000132 -0.000000828 -0.000001236 16 6 0.000000066 -0.000000600 -0.000000039 17 6 -0.000000301 0.000001519 0.000000396 18 6 0.000000269 -0.000000920 -0.000001264 19 6 0.000000082 -0.000000344 -0.000000076 20 6 -0.000000368 0.000001777 0.000000459 21 6 0.000000122 -0.000001346 0.000003082 22 6 0.000000446 -0.000002125 -0.000001552 23 6 -0.000000160 0.000000841 0.000000209 24 6 0.000000139 -0.000000352 -0.000001115 25 6 -0.000000120 0.000000183 0.000003983 26 6 0.000000168 -0.000001036 -0.000001351 27 6 -0.000000138 0.000000864 -0.000000657 28 6 0.000000113 -0.000000492 -0.000001153 29 6 -0.000000252 0.000001437 -0.000000537 30 6 -0.000000042 0.000000787 -0.000000828 31 6 -0.000000365 0.000001275 -0.000000533 32 1 0.000000233 -0.000001016 -0.000001533 33 1 0.000000157 -0.000001100 0.000001093 34 1 0.000000309 -0.000001870 0.000000773 35 1 -0.000000218 0.000001549 -0.000001857 36 1 -0.000000150 0.000001186 -0.000002113 37 1 0.000000004 0.000000530 -0.000003086 38 1 -0.000000258 0.000001186 0.000001397 39 1 -0.000000417 0.000002238 0.000000605 40 1 0.000000207 -0.000001085 -0.000000264 41 1 -0.000000508 0.000002711 0.000000660 42 1 0.000000312 -0.000002254 0.000002804 43 1 0.000000575 -0.000002895 -0.000001701 44 1 -0.000000332 0.000000942 0.000004721 45 1 0.000000421 -0.000001984 -0.000001658 46 1 -0.000000227 0.000001400 -0.000000537 47 1 0.000000233 -0.000001008 -0.000001348 48 1 -0.000000426 0.000002395 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004721 RMS 0.000001282 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 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= 1.86D-11 DEPred=-3.48D-12 R=-5.35D+00 Trust test=-5.35D+00 RLast= 3.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 189 188 187 186 185 184 183 182 181 180 RFO step: Lambda=-3.52061643D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.738807D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572126 2 9 0 -3.568668 -1.110793 1.745516 3 9 0 -7.012476 -1.111384 -1.421985 4 8 0 -0.870879 0.268628 -1.268136 5 7 0 -2.116380 2.042200 0.709455 6 7 0 1.546304 -1.023603 0.239131 7 7 0 -1.807980 2.736013 -0.408246 8 7 0 -3.470229 3.763712 0.716453 9 7 0 8.641678 0.969522 -1.663925 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888937 -1.569575 0.262740 12 6 0 -1.426310 0.804079 1.011946 13 6 0 -3.036611 -0.461809 -0.473751 14 6 0 -0.805617 -2.526563 -0.929585 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892782 0.471569 17 6 0 -3.517897 -0.263993 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117977 0.185330 20 6 0 -4.850770 -0.476837 -2.109092 21 6 0 -3.108925 2.666772 1.363140 22 6 0 2.400800 -1.320532 2.369780 23 6 0 -5.723943 -0.900684 -1.119201 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650079 3.756351 -0.359981 26 6 0 5.123704 -0.597711 1.256084 27 6 0 4.007700 -0.131755 -0.833824 28 6 0 6.332107 -0.203669 0.705803 29 6 0 5.211379 0.263994 -1.395393 30 6 0 6.383514 0.231324 -0.627072 31 6 0 7.628232 0.638168 -1.199050 32 1 0 -1.532964 -2.012616 1.028647 33 1 0 -0.366515 1.026408 1.160735 34 1 0 -1.844485 0.412605 1.939193 35 1 0 -0.148430 -2.116431 -1.697670 36 1 0 -1.795877 -2.689938 -1.362428 37 1 0 -0.407193 -3.492162 -0.607325 38 1 0 -1.058945 1.225547 -1.330609 39 1 0 -2.811906 0.059103 -2.526914 40 1 0 -5.991245 -1.450700 0.954948 41 1 0 -5.211341 -0.319947 -3.119400 42 1 0 -3.524136 2.297210 2.290469 43 1 0 3.083842 -1.358021 3.206306 44 1 0 -2.663332 4.517489 -1.128055 45 1 0 5.106111 -0.939009 2.285870 46 1 0 3.095985 -0.108480 -1.420076 47 1 0 7.239291 -0.232866 1.299864 48 1 0 5.250637 0.599919 -2.426221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082419 3.622696 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939302 4.747276 6.551100 2.775889 1.351201 8 N 7.163229 4.982917 6.394294 4.786526 2.190105 9 N 9.353917 12.846966 15.793709 9.546551 11.068847 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478722 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965235 3.824601 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195173 6.600192 25 C 7.080882 5.382008 6.622175 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561802 7.725720 27 C 4.975188 8.063056 11.079255 4.914210 6.679233 28 C 6.080283 9.996460 13.543608 7.483482 8.741903 29 C 6.293189 9.425740 12.301016 6.083591 7.828694 30 C 6.768107 10.318740 13.486561 7.282759 8.792826 31 C 8.193123 11.708967 14.746558 8.507422 10.028518 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894019 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354936 2.059554 35 H 4.380741 4.956296 6.942712 2.528821 5.192426 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818530 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396416 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755335 5.460646 42 H 5.871159 3.451585 6.129384 4.880429 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696123 44 H 8.014983 6.383934 7.119387 4.613603 3.130920 45 H 4.437184 8.693290 12.674307 7.057886 7.971015 46 H 4.904183 7.446019 10.158090 3.987644 6.027361 47 H 6.780323 10.852712 14.535925 8.521794 9.646403 48 H 7.116508 9.905053 12.422600 6.238900 8.135453 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672046 12.655907 0.000000 10 C 3.229709 2.975671 4.499327 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418831 1.547212 13 C 4.671928 3.426352 4.411308 11.825719 1.535088 14 C 3.025941 5.382492 7.026888 10.100161 2.552973 15 C 1.298271 4.886957 6.492456 8.871568 2.557872 16 C 5.521372 4.314001 4.689488 12.924712 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852290 5.237900 5.242121 14.222894 3.868109 20 C 6.836348 4.740659 5.279380 13.577050 3.844191 21 C 6.045942 2.198878 1.323639 12.252365 3.604398 22 C 2.314734 6.472002 7.940529 7.775839 4.816676 23 C 7.397071 5.391269 5.495948 14.497084 4.333354 24 C 2.453501 6.693211 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703438 4.126700 26 C 3.743443 7.869685 9.652403 4.833095 6.836883 27 C 2.829328 6.498257 8.573065 4.834835 5.608782 28 C 4.877908 8.726044 10.574782 3.510855 7.935330 29 C 4.214541 7.507112 9.595740 3.512382 6.900787 30 C 5.071859 8.568660 10.553629 2.592162 7.968598 31 C 6.466816 9.698888 11.688200 1.163175 9.285936 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440841 2.159829 34 H 4.055903 3.303034 3.920211 11.101902 2.194045 35 H 2.795996 5.287999 7.172058 9.316128 2.830287 36 H 4.063477 5.509225 6.983896 11.064588 2.767392 37 H 3.259819 6.386861 7.986381 10.144215 3.502097 38 H 3.782866 1.921800 4.055495 9.709723 1.934187 39 H 5.274206 3.558436 4.967590 11.522074 2.707974 40 H 7.583498 6.073431 5.796766 15.061155 4.731064 41 H 7.578960 5.317153 5.866985 13.988827 4.713754 42 H 6.398839 3.228127 2.151990 12.861066 4.013758 43 H 3.358569 7.331849 8.682589 7.747654 5.836285 44 H 7.091821 2.103190 2.149762 11.860795 4.960893 45 H 4.107131 8.280622 9.906173 5.634146 7.129241 46 H 2.447841 5.758803 7.916678 5.654756 4.826998 47 H 5.844701 9.673934 11.445821 3.492344 8.914524 48 H 4.843760 7.645861 9.794871 3.495262 7.227375 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702783 8.342753 6.607152 4.731102 27 C 5.219850 5.814733 7.061225 5.377015 4.120818 28 C 7.362437 7.829579 9.446208 7.682280 5.978374 29 C 6.582191 7.081376 8.330999 6.648942 5.506441 30 C 7.544770 8.000486 9.446835 7.705911 6.308196 31 C 8.919257 9.322058 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035957 7.287603 6.982771 45 H 6.358559 6.879954 8.610874 6.914334 4.862317 46 H 4.565772 5.215232 6.215231 4.616297 3.711689 47 H 8.302440 8.732170 10.430354 8.657484 6.875672 48 H 7.044970 7.512942 8.580087 6.978039 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309853 6.818475 4.531540 4.997269 22 C 6.660008 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903516 4.348006 7.244140 5.577249 5.081565 26 C 9.130877 9.162280 2.511288 10.496555 10.527542 27 C 8.118185 7.584788 2.481637 9.420192 8.956444 28 C 10.326411 10.156628 3.780551 11.684691 11.534947 29 C 9.439073 8.753260 3.761651 10.724056 10.114595 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125254 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893080 4.125304 4.782725 4.170701 5.120300 35 H 4.560349 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908344 4.931041 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800970 7.092642 4.389423 5.367628 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790821 4.899518 7.948315 6.361017 5.539911 45 H 9.254438 9.554127 2.745158 10.622530 10.893520 46 H 7.355414 6.624971 2.668190 8.612494 7.985070 47 H 11.257837 11.186765 4.656491 12.624895 12.563840 48 H 9.778553 8.835373 4.629256 11.008882 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631432 7.930228 0.000000 26 C 8.856890 3.029356 11.108789 1.403345 9.055452 27 C 7.956429 3.776029 9.766144 1.402929 7.724501 28 C 9.889622 4.412638 12.213304 2.425529 9.874073 29 C 9.089022 4.958488 11.000637 2.426025 8.664361 30 C 9.999938 5.220287 12.170216 2.803607 9.700668 31 C 11.223485 6.625640 13.440797 4.232594 10.773615 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641714 3.870378 34 H 2.648003 4.605606 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735766 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579453 37 H 7.008178 4.632921 5.936800 5.357812 7.591617 38 H 3.679108 5.669676 5.131058 5.619076 3.143055 39 H 4.692619 7.283770 3.373841 7.427695 4.288522 40 H 5.042614 8.511469 2.162420 9.983785 6.325014 41 H 5.782198 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166384 8.195487 3.149278 43 H 7.612265 1.080614 9.823250 2.949016 8.470717 44 H 3.135245 8.483087 6.222862 8.493043 1.081409 45 H 9.018865 2.733370 11.352799 2.164892 9.444862 46 H 7.345014 4.039227 8.860544 2.146571 7.005567 47 H 10.746976 5.073336 13.203912 3.408825 10.792061 48 H 9.408158 5.900113 11.153543 3.409494 8.755211 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726199 4.945035 6.825803 6.182877 7.027895 34 H 7.074110 6.498771 8.292026 7.805560 8.620821 35 H 6.231096 4.685998 7.171659 5.872422 7.023135 36 H 7.688603 6.364372 8.747756 7.604502 8.716477 37 H 6.514672 5.552920 7.612927 6.804272 7.744575 38 H 6.945530 5.268771 7.798543 6.343953 7.541462 39 H 8.815689 7.029225 9.702189 8.105271 9.391209 40 H 11.151697 10.242960 12.388792 11.574241 12.588354 41 H 11.226539 9.500000 12.161287 10.580467 11.872501 42 H 9.177999 8.508210 10.291311 9.696843 10.532876 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617032 8.136628 10.323289 8.954036 10.023354 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344777 3.257870 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499026 4.713880 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593436 3.459705 3.483186 39 H 10.540162 4.309261 4.529279 4.583337 3.537612 40 H 13.946083 4.494157 6.149471 4.651480 6.451207 41 H 13.017695 5.796714 6.603376 6.120598 5.557135 42 H 11.802732 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666350 5.387865 5.922140 44 H 10.998658 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922705 7.089276 6.698142 46 H 4.598653 5.572176 4.465139 5.997038 3.825591 47 H 2.674798 8.955084 7.710604 9.129094 8.192157 48 H 2.675887 8.048522 6.678364 8.332628 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698824 2.421695 0.000000 40 H 4.950460 6.147349 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509749 5.359438 4.681567 43 H 6.816083 5.593359 6.664915 8.344932 9.350636 44 H 7.263224 8.337615 3.667693 4.675049 7.143751 45 H 8.000830 6.729464 7.468075 9.319555 11.188588 46 H 5.531507 4.937825 4.364753 6.013015 9.487889 47 H 9.734437 8.528136 8.826498 10.758998 13.290943 48 H 7.849088 7.215577 6.434485 8.081288 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818814 4.166165 9.291841 0.000000 45 H 11.664048 9.217066 2.261050 10.089227 0.000000 46 H 8.481986 7.961249 4.792171 7.392875 4.297024 47 H 13.211954 11.101079 4.708318 11.248227 2.453834 48 H 10.525191 10.105673 6.344596 8.925441 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798627245 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3181. Iteration 1 A*A^-1 deviation from orthogonality is 3.86D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3181. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000504 -0.000002410 -0.000001606 2 9 0.000000326 -0.000001748 -0.000000330 3 9 -0.000000234 0.000001075 0.000000223 4 8 -0.000000174 0.000001106 0.000000466 5 7 -0.000000029 -0.000000809 0.000002470 6 7 0.000000055 -0.000000233 -0.000001190 7 7 0.000000007 0.000000238 0.000002882 8 7 0.000000058 -0.000000907 0.000004170 9 7 -0.000000393 0.000001765 -0.000000427 10 6 -0.000000071 0.000000052 0.000000138 11 6 0.000000030 -0.000000298 -0.000001253 12 6 0.000000138 -0.000001004 0.000001048 13 6 -0.000000112 0.000000323 0.000000084 14 6 -0.000000083 0.000000799 -0.000002154 15 6 0.000000308 -0.000000741 -0.000001262 16 6 0.000000154 -0.000000553 -0.000000110 17 6 -0.000000256 0.000001502 0.000000498 18 6 -0.000000016 -0.000000939 -0.000001254 19 6 0.000000087 -0.000000366 -0.000000005 20 6 -0.000000300 0.000001800 0.000000449 21 6 0.000000166 -0.000001229 0.000002939 22 6 0.000000415 -0.000002170 -0.000001453 23 6 -0.000000163 0.000000859 0.000000163 24 6 0.000000070 -0.000000366 -0.000001071 25 6 -0.000000374 0.000000334 0.000004127 26 6 0.000000502 -0.000000994 -0.000001243 27 6 -0.000000093 0.000000952 -0.000000988 28 6 0.000000143 -0.000000389 -0.000001393 29 6 0.000000009 0.000001421 -0.000000424 30 6 -0.000000083 0.000000773 -0.000000783 31 6 -0.000000386 0.000001256 -0.000000536 32 1 0.000000251 -0.000001018 -0.000001508 33 1 0.000000189 -0.000001110 0.000001094 34 1 0.000000308 -0.000001856 0.000000776 35 1 -0.000000218 0.000001552 -0.000001849 36 1 -0.000000130 0.000001195 -0.000002096 37 1 0.000000002 0.000000533 -0.000003082 38 1 -0.000000275 0.000001211 0.000001362 39 1 -0.000000434 0.000002236 0.000000619 40 1 0.000000192 -0.000001095 -0.000000245 41 1 -0.000000523 0.000002712 0.000000651 42 1 0.000000341 -0.000002230 0.000002764 43 1 0.000000595 -0.000002897 -0.000001683 44 1 -0.000000310 0.000000928 0.000004711 45 1 0.000000384 -0.000001979 -0.000001597 46 1 -0.000000268 0.000001362 -0.000000532 47 1 0.000000156 -0.000000996 -0.000001340 48 1 -0.000000465 0.000002353 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004711 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000289 RMS 0.000000050 Search for a local minimum. Step number 190 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 190 DE= -2.82D-11 DEPred=-3.74D-12 R= 7.54D+00 Trust test= 7.54D+00 RLast= 8.28D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 190 189 188 187 186 185 184 183 182 181 RFO step: Lambda=-2.98704013D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27202 0.72798 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001799 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 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D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-1.263447D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572122 2 9 0 -3.568668 -1.110798 1.745513 3 9 0 -7.012476 -1.111381 -1.421989 4 8 0 -0.870879 0.268634 -1.268134 5 7 0 -2.116383 2.042198 0.709463 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807984 2.736016 -0.408236 8 7 0 -3.470234 3.763708 0.716467 9 7 0 8.641682 0.969511 -1.663928 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262736 12 6 0 -1.426311 0.804077 1.011950 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526558 -0.929592 15 6 0 0.475067 -1.390089 0.874458 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517897 -0.263987 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850770 -0.476830 -2.109093 21 6 0 -3.108929 2.666767 1.363150 22 6 0 2.400799 -1.320533 2.369777 23 6 0 -5.723943 -0.900681 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650085 3.756352 -0.359967 26 6 0 5.123699 -0.597679 1.256093 27 6 0 4.007708 -0.131789 -0.833836 28 6 0 6.332103 -0.203641 0.705812 29 6 0 5.211388 0.263958 -1.395405 30 6 0 6.383517 0.231318 -0.627074 31 6 0 7.628236 0.638159 -1.199052 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366516 1.026407 1.160739 34 1 0 -1.844485 0.412599 1.939196 35 1 0 -0.148428 -2.116423 -1.697676 36 1 0 -1.795876 -2.689932 -1.362437 37 1 0 -0.407192 -3.492157 -0.607336 38 1 0 -1.058947 1.225553 -1.330605 39 1 0 -2.811906 0.059112 -2.526913 40 1 0 -5.991245 -1.450703 0.954943 41 1 0 -5.211341 -0.319937 -3.119401 42 1 0 -3.524139 2.297201 2.290478 43 1 0 3.083841 -1.358026 3.206303 44 1 0 -2.663339 4.517493 -1.128039 45 1 0 5.106102 -0.938948 2.285889 46 1 0 3.095997 -0.108538 -1.420095 47 1 0 7.239282 -0.232812 1.299881 48 1 0 5.250651 0.599856 -2.426242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799544 7 N 5.939300 4.747275 6.551098 2.775889 1.351201 8 N 7.163226 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846969 15.793710 9.546554 11.068857 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600195 25 C 7.080879 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561797 7.725706 27 C 4.975189 8.063062 11.079258 4.914220 6.679257 28 C 6.080284 9.996458 13.543607 7.483478 8.741894 29 C 6.293190 9.425746 12.301020 6.083600 7.828718 30 C 6.768107 10.318742 13.486562 7.282761 8.792833 31 C 8.193124 11.708969 14.746560 8.507425 10.028527 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450531 3.101229 5.175766 37 H 3.818532 4.604530 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451583 6.129383 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696122 44 H 8.014981 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693283 12.674305 7.057877 7.970987 46 H 4.904184 7.446030 10.158096 3.987663 6.027403 47 H 6.780323 10.852706 14.535923 8.521788 9.646384 48 H 7.116509 9.905062 12.422606 6.238914 8.135489 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672057 12.655920 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418837 1.547212 13 C 4.671929 3.426351 4.411307 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689486 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222445 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852290 5.237898 5.242117 14.222895 3.868109 20 C 6.836349 4.740658 5.279378 13.577051 3.844191 21 C 6.045945 2.198878 1.323639 12.252376 3.604398 22 C 2.314734 6.472001 7.940527 7.775840 4.816675 23 C 7.397072 5.391268 5.495945 14.497086 4.333354 24 C 2.453501 6.693215 8.587763 5.395767 5.548773 25 C 6.388784 1.323839 1.353296 11.703452 4.126699 26 C 3.743444 7.869672 9.652387 4.833095 6.836879 27 C 2.829327 6.498285 8.573095 4.834835 5.608790 28 C 4.877909 8.726035 10.574771 3.510855 7.935327 29 C 4.214540 7.507140 9.595771 3.512382 6.900795 30 C 5.071859 8.568669 10.553639 2.592162 7.968600 31 C 6.466815 9.698898 11.688212 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440848 2.159829 34 H 4.055904 3.303034 3.920211 11.101907 2.194045 35 H 2.795995 5.288000 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983895 11.064584 2.767392 37 H 3.259818 6.386861 7.986380 10.144209 3.502097 38 H 3.782869 1.921801 4.055496 9.709730 1.934187 39 H 5.274206 3.558436 4.967589 11.522076 2.707974 40 H 7.583499 6.073429 5.796762 15.061157 4.731064 41 H 7.578960 5.317152 5.866984 13.988829 4.713754 42 H 6.398841 3.228127 2.151990 12.861076 4.013758 43 H 3.358569 7.331849 8.682588 7.747656 5.836285 44 H 7.091825 2.103190 2.149762 11.860811 4.960892 45 H 4.107134 8.280594 9.906139 5.634145 7.129233 46 H 2.447839 5.758851 7.916728 5.654756 4.827014 47 H 5.844702 9.673914 11.445798 3.492344 8.914518 48 H 4.843759 7.645904 9.794918 3.495262 7.227387 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702772 8.342750 6.607160 4.731103 27 C 5.219849 5.814751 7.061232 5.377004 4.120818 28 C 7.362438 7.829572 9.446206 7.682286 5.978375 29 C 6.582190 7.081393 8.331005 6.648931 5.506440 30 C 7.544770 8.000491 9.446837 7.705909 6.308196 31 C 8.919256 9.322064 10.745926 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358563 6.879932 8.610868 6.914349 4.862319 46 H 4.565769 5.215264 6.215243 4.616275 3.711687 47 H 8.302442 8.732156 10.430349 8.657494 6.875673 48 H 7.044967 7.512968 8.580096 6.978022 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531538 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081563 26 C 9.130874 9.162278 2.511289 10.496552 10.527541 27 C 8.118191 7.584794 2.481637 9.420197 8.956448 28 C 10.326409 10.156627 3.780551 11.684690 11.534945 29 C 9.439079 8.753265 3.761651 10.724061 10.114600 30 C 10.470788 9.979489 4.273669 11.794276 11.353725 31 C 11.816169 11.197161 5.702636 13.125256 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389422 5.367628 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790819 4.899517 7.948317 6.361013 5.539908 45 H 9.254432 9.554123 2.745159 10.622525 10.893517 46 H 7.355424 6.624981 2.668190 8.612502 7.985078 47 H 11.257832 11.186762 4.656491 12.624892 12.563838 48 H 9.778561 8.835382 4.629256 11.008889 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805594 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631429 7.930232 0.000000 26 C 8.856875 3.029355 11.108788 1.403345 9.055437 27 C 7.956455 3.776031 9.766148 1.402929 7.724532 28 C 9.889611 4.412638 12.213303 2.425529 9.874063 29 C 9.089048 4.958490 11.000642 2.426026 8.664392 30 C 9.999947 5.220287 12.170217 2.803607 9.700679 31 C 11.223495 6.625641 13.440799 4.232594 10.773628 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641716 3.870379 34 H 2.648002 4.605604 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692620 7.283769 3.373841 7.427696 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942563 5.166383 8.195489 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483087 6.222859 8.493048 1.081409 45 H 9.018833 2.733369 11.352796 2.164893 9.444830 46 H 7.345058 4.039229 8.860551 2.146571 7.005619 47 H 10.746955 5.073335 13.203909 3.408825 10.792039 48 H 9.408198 5.900115 11.153549 3.409494 8.755260 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726186 4.945056 6.825794 6.182897 7.027901 34 H 7.074099 6.498786 8.292019 7.805575 8.620825 35 H 6.231104 4.685986 7.171665 5.872411 7.023132 36 H 7.688611 6.364362 8.747762 7.604492 8.716475 37 H 6.514685 5.552902 7.612936 6.804255 7.744571 38 H 6.945523 5.268790 7.798538 6.343970 7.541467 39 H 8.815687 7.029231 9.702187 8.105277 9.391211 40 H 11.151695 10.242964 12.388790 11.574246 12.588356 41 H 11.226537 9.500004 12.161286 10.580471 11.872503 42 H 9.177983 8.508234 10.291301 9.696867 10.532883 43 H 2.922750 4.322027 4.258670 5.322876 5.301760 44 H 9.617018 8.136660 10.323278 8.954070 10.023366 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344783 3.257870 0.000000 34 H 9.981579 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708012 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309261 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802741 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666349 5.387863 5.922140 44 H 10.998672 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841828 5.922679 7.089255 6.698158 46 H 4.598652 5.572172 4.465177 5.997065 3.825566 47 H 2.674798 8.955086 7.710588 9.129080 8.192167 48 H 2.675887 8.048519 6.678394 8.332651 6.087614 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816084 5.593360 6.664916 8.344931 9.350635 44 H 7.263223 8.337615 3.667693 4.675048 7.143748 45 H 8.000845 6.729490 7.468060 9.319551 11.188583 46 H 5.531487 4.937793 4.364787 6.013025 9.487896 47 H 9.734447 8.528152 8.826488 10.758994 13.290940 48 H 7.849072 7.215551 6.434512 8.081297 11.917106 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664046 9.217035 2.261046 10.089195 0.000000 46 H 8.481993 7.961290 4.792174 7.392929 4.297025 47 H 13.211952 11.101058 4.708317 11.248204 2.453833 48 H 10.525197 10.105709 6.344599 8.925494 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797607018 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3147. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3147. Iteration 1 A^-1*A deviation from orthogonality is 2.74D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.28D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000002371 -0.000001671 2 9 0.000000330 -0.000001743 -0.000000354 3 9 -0.000000182 0.000001088 0.000000233 4 8 -0.000000228 0.000001136 0.000000473 5 7 0.000000113 -0.000000723 0.000002239 6 7 0.000000085 -0.000000194 -0.000001116 7 7 -0.000000215 0.000000340 0.000002957 8 7 -0.000000040 -0.000000715 0.000004137 9 7 -0.000000249 0.000001807 -0.000000495 10 6 0.000000009 0.000000076 0.000000157 11 6 0.000000121 -0.000000287 -0.000001209 12 6 0.000000145 -0.000000996 0.000001076 13 6 -0.000000041 0.000000326 0.000000180 14 6 -0.000000075 0.000000817 -0.000002118 15 6 0.000000128 -0.000000836 -0.000001260 16 6 0.000000074 -0.000000592 -0.000000054 17 6 -0.000000305 0.000001518 0.000000393 18 6 0.000000297 -0.000000906 -0.000001251 19 6 0.000000065 -0.000000347 -0.000000088 20 6 -0.000000362 0.000001779 0.000000462 21 6 0.000000149 -0.000001422 0.000003118 22 6 0.000000445 -0.000002133 -0.000001581 23 6 -0.000000161 0.000000840 0.000000215 24 6 0.000000097 -0.000000358 -0.000001117 25 6 -0.000000082 0.000000147 0.000003975 26 6 0.000000160 -0.000001038 -0.000001353 27 6 -0.000000142 0.000000860 -0.000000647 28 6 0.000000122 -0.000000497 -0.000001136 29 6 -0.000000285 0.000001435 -0.000000553 30 6 -0.000000054 0.000000779 -0.000000806 31 6 -0.000000298 0.000001298 -0.000000566 32 1 0.000000233 -0.000001017 -0.000001531 33 1 0.000000147 -0.000001108 0.000001093 34 1 0.000000312 -0.000001873 0.000000775 35 1 -0.000000219 0.000001549 -0.000001857 36 1 -0.000000149 0.000001187 -0.000002112 37 1 0.000000005 0.000000531 -0.000003087 38 1 -0.000000258 0.000001176 0.000001396 39 1 -0.000000418 0.000002237 0.000000607 40 1 0.000000210 -0.000001085 -0.000000260 41 1 -0.000000507 0.000002711 0.000000662 42 1 0.000000296 -0.000002257 0.000002833 43 1 0.000000578 -0.000002895 -0.000001695 44 1 -0.000000336 0.000000950 0.000004720 45 1 0.000000422 -0.000001987 -0.000001654 46 1 -0.000000222 0.000001404 -0.000000536 47 1 0.000000236 -0.000001011 -0.000001347 48 1 -0.000000424 0.000002402 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004720 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000077 RMS 0.000000019 Search for a local minimum. Step number 191 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 191 DE= 1.18D-11 DEPred=-1.26D-11 R=-9.36D-01 Trust test=-9.36D-01 RLast= 6.03D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 191 190 189 188 187 186 185 184 183 182 RFO step: Lambda=-5.54388010D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.67751 0.32249 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000596 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 -0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 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0.00000 0.00000 -0.00000 0.00000 2.07292 A74 2.10030 -0.00000 -0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 -0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 -0.00000 0.00000 0.00000 2.09144 A79 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 0.00000 0.00000 2.09175 A81 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 0.00000 -0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 0.00000 -0.00000 0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 -0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 -0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 -0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 -0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 -0.00000 0.00000 1.40478 D8 3.11190 -0.00000 0.00000 -0.00000 0.00000 3.11190 D9 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 0.00000 -0.00000 0.00000 -0.00000 -0.98591 D11 1.09985 -0.00000 -0.00000 0.00000 0.00000 1.09985 D12 -3.12375 0.00000 -0.00000 0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 -0.00000 0.00000 2.11949 D14 -2.07793 -0.00000 0.00000 -0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 -0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 -0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 -0.00000 -0.00000 0.00000 -0.00000 -3.13929 D18 -3.11303 0.00000 -0.00000 0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 -0.00000 0.00000 -0.00000 0.03548 D20 -0.00695 0.00000 0.00000 -0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 -0.00000 0.00000 -3.11994 D22 0.00362 0.00000 -0.00000 0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 -0.00000 0.00000 0.00000 0.00544 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-0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 D87 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05099 0.00000 0.00001 0.00000 0.00001 -3.05098 D90 0.09120 0.00000 0.00001 0.00000 0.00001 0.09121 D91 0.09485 0.00000 0.00001 -0.00000 0.00001 0.09486 D92 -3.04614 0.00000 0.00001 -0.00000 0.00001 -3.04613 D93 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 -0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 -0.00000 0.00000 -3.13679 D102 0.01184 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13763 D106 -0.00198 0.00000 -0.00000 0.00000 -0.00000 -0.00198 D107 -0.00338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00338 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 -0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 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 0.000006 0.000004 NO Predicted change in Energy=-2.031500D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572123 2 9 0 -3.568668 -1.110796 1.745514 3 9 0 -7.012476 -1.111382 -1.421988 4 8 0 -0.870879 0.268632 -1.268135 5 7 0 -2.116382 2.042199 0.709461 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807982 2.736015 -0.408239 8 7 0 -3.470232 3.763709 0.716463 9 7 0 8.641680 0.969515 -1.663927 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262737 12 6 0 -1.426310 0.804078 1.011949 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526559 -0.929590 15 6 0 0.475067 -1.390089 0.874459 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517897 -0.263989 -1.770260 18 6 0 2.648261 -0.974210 1.063730 19 6 0 -5.305125 -1.117978 0.185328 20 6 0 -4.850770 -0.476832 -2.109093 21 6 0 -3.108928 2.666768 1.363147 22 6 0 2.400799 -1.320533 2.369778 23 6 0 -5.723943 -0.900681 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756351 -0.359972 26 6 0 5.123700 -0.597690 1.256090 27 6 0 4.007705 -0.131778 -0.833832 28 6 0 6.332104 -0.203650 0.705809 29 6 0 5.211385 0.263970 -1.395401 30 6 0 6.383516 0.231320 -0.627073 31 6 0 7.628234 0.638163 -1.199051 32 1 0 -1.532963 -2.012617 1.028644 33 1 0 -0.366516 1.026407 1.160738 34 1 0 -1.844485 0.412601 1.939195 35 1 0 -0.148429 -2.116426 -1.697674 36 1 0 -1.795877 -2.689934 -1.362434 37 1 0 -0.407193 -3.492159 -0.607332 38 1 0 -1.058946 1.225551 -1.330607 39 1 0 -2.811906 0.059109 -2.526913 40 1 0 -5.991245 -1.450702 0.954945 41 1 0 -5.211341 -0.319940 -3.119401 42 1 0 -3.524138 2.297204 2.290475 43 1 0 3.083841 -1.358025 3.206304 44 1 0 -2.663336 4.517491 -1.128044 45 1 0 5.106105 -0.938968 2.285883 46 1 0 3.095993 -0.108519 -1.420089 47 1 0 7.239285 -0.232830 1.299875 48 1 0 5.250646 0.599877 -2.426235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082417 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799543 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163228 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793709 9.546552 11.068853 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600193 25 C 7.080881 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721243 12.438760 6.561799 7.725710 27 C 4.975189 8.063060 11.079257 4.914217 6.679249 28 C 6.080284 9.996459 13.543607 7.483479 8.741897 29 C 6.293190 9.425744 12.301019 6.083597 7.828710 30 C 6.768107 10.318741 13.486561 7.282760 8.792830 31 C 8.193124 11.708969 14.746559 8.507423 10.028523 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101229 5.175766 37 H 3.818531 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451584 6.129383 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189218 6.696123 44 H 8.014982 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693285 12.674306 7.057880 7.970996 46 H 4.904184 7.446026 10.158094 3.987656 6.027389 47 H 6.780323 10.852708 14.535924 8.521790 9.646390 48 H 7.116509 9.905059 12.422604 6.238909 8.135477 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672053 12.655915 0.000000 10 C 3.229709 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418834 1.547212 13 C 4.671929 3.426352 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689486 12.924713 2.578071 17 C 5.500981 3.711998 4.733753 12.222444 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222895 3.868109 20 C 6.836349 4.740659 5.279379 13.577050 3.844191 21 C 6.045944 2.198878 1.323639 12.252372 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495946 14.497085 4.333354 24 C 2.453501 6.693214 8.587762 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703446 4.126699 26 C 3.743444 7.869676 9.652392 4.833095 6.836880 27 C 2.829327 6.498275 8.573084 4.834835 5.608787 28 C 4.877908 8.726037 10.574774 3.510855 7.935328 29 C 4.214540 7.507130 9.595760 3.512382 6.900792 30 C 5.071859 8.568665 10.553635 2.592162 7.968599 31 C 6.466815 9.698894 11.688207 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951403 2.731716 4.162122 9.440845 2.159829 34 H 4.055904 3.303034 3.920211 11.101905 2.194045 35 H 2.795995 5.288000 7.172059 9.316125 2.830288 36 H 4.063476 5.509224 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144211 3.502097 38 H 3.782868 1.921801 4.055495 9.709727 1.934187 39 H 5.274206 3.558436 4.967589 11.522075 2.707974 40 H 7.583499 6.073430 5.796763 15.061156 4.731064 41 H 7.578960 5.317152 5.866984 13.988827 4.713754 42 H 6.398840 3.228127 2.151990 12.861072 4.013758 43 H 3.358569 7.331850 8.682589 7.747655 5.836285 44 H 7.091823 2.103190 2.149762 11.860805 4.960892 45 H 4.107133 8.280603 9.906150 5.634145 7.129235 46 H 2.447840 5.758835 7.916711 5.654755 4.827009 47 H 5.844701 9.673920 11.445805 3.492344 8.914520 48 H 4.843759 7.645889 9.794902 3.495262 7.227383 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583061 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702775 8.342751 6.607158 4.731103 27 C 5.219849 5.814745 7.061229 5.377008 4.120818 28 C 7.362438 7.829574 9.446206 7.682284 5.978375 29 C 6.582190 7.081387 8.331003 6.648935 5.506440 30 C 7.544770 8.000489 9.446836 7.705910 6.308196 31 C 8.919256 9.322061 10.745925 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358562 6.879939 8.610870 6.914344 4.862319 46 H 4.565770 5.215253 6.215239 4.616283 3.711688 47 H 8.302441 8.732160 10.430350 8.657491 6.875673 48 H 7.044968 7.512959 8.580093 6.978028 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269670 9.172502 25 C 4.903514 4.348005 7.244141 5.577247 5.081564 26 C 9.130875 9.162279 2.511289 10.496553 10.527541 27 C 8.118189 7.584791 2.481637 9.420195 8.956447 28 C 10.326409 10.156627 3.780551 11.684690 11.534946 29 C 9.439077 8.753263 3.761651 10.724059 10.114598 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816169 11.197160 5.702636 13.125255 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125304 4.782724 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389422 5.367628 43 H 7.578422 8.339427 2.219836 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254434 9.554124 2.745159 10.622527 10.893518 46 H 7.355421 6.624978 2.668190 8.612499 7.985075 47 H 11.257833 11.186763 4.656491 12.624893 12.563838 48 H 9.778558 8.835379 4.629256 11.008887 10.163586 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805593 2.539339 9.806886 0.000000 25 C 2.089705 7.664053 5.631430 7.930230 0.000000 26 C 8.856879 3.029355 11.108788 1.403345 9.055442 27 C 7.956446 3.776030 9.766146 1.402929 7.724521 28 C 9.889614 4.412638 12.213303 2.425529 9.874065 29 C 9.089039 4.958489 11.000640 2.426026 8.664382 30 C 9.999943 5.220287 12.170217 2.803607 9.700675 31 C 11.223491 6.625640 13.440798 4.232593 10.773623 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641715 3.870379 34 H 2.648002 4.605605 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522057 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288522 40 H 5.042613 8.511469 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166383 8.195488 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483087 6.222860 8.493046 1.081409 45 H 9.018843 2.733369 11.352797 2.164893 9.444841 46 H 7.345043 4.039228 8.860548 2.146571 7.005601 47 H 10.746961 5.073336 13.203910 3.408825 10.792046 48 H 9.408184 5.900114 11.153547 3.409494 8.755244 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519646 8.393289 33 H 5.726190 4.945049 6.825797 6.182890 7.027899 34 H 7.074103 6.498781 8.292021 7.805570 8.620823 35 H 6.231101 4.685990 7.171663 5.872414 7.023133 36 H 7.688608 6.364365 8.747760 7.604495 8.716475 37 H 6.514681 5.552908 7.612933 6.804261 7.744573 38 H 6.945525 5.268783 7.798540 6.343964 7.541465 39 H 8.815687 7.029228 9.702188 8.105274 9.391210 40 H 11.151696 10.242963 12.388790 11.574244 12.588355 41 H 11.226538 9.500002 12.161286 10.580470 11.872502 42 H 9.177988 8.508226 10.291304 9.696859 10.532880 43 H 2.922750 4.322026 4.258670 5.322875 5.301759 44 H 9.617022 8.136649 10.323281 8.954058 10.023361 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257870 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530876 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708010 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309261 4.529279 4.583337 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802738 4.912387 3.586336 2.548796 6.839655 43 H 6.636522 5.146414 4.666350 5.387864 5.922140 44 H 10.998666 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841827 5.922687 7.089262 6.698153 46 H 4.598652 5.572173 4.465164 5.997056 3.825574 47 H 2.674798 8.955085 7.710593 9.129085 8.192164 48 H 2.675887 8.048520 6.678384 8.332643 6.087620 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000840 6.729482 7.468065 9.319552 11.188585 46 H 5.531493 4.937804 4.364776 6.013021 9.487894 47 H 9.734444 8.528147 8.826491 10.758995 13.290941 48 H 7.849077 7.215560 6.434503 8.081294 11.917104 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664046 9.217045 2.261047 10.089205 0.000000 46 H 8.481990 7.961276 4.792173 7.392911 4.297025 47 H 13.211952 11.101064 4.708317 11.248211 2.453834 48 H 10.525195 10.105697 6.344598 8.925476 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798093501 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3382. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2299 1766. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3189 624. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.88D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000002364 -0.000001733 2 9 0.000000339 -0.000001745 -0.000000357 3 9 -0.000000142 0.000001094 0.000000239 4 8 -0.000000245 0.000001160 0.000000469 5 7 0.000000234 -0.000000636 0.000001997 6 7 0.000000060 -0.000000199 -0.000001090 7 7 -0.000000352 0.000000386 0.000003088 8 7 -0.000000162 -0.000000547 0.000004125 9 7 -0.000000119 0.000001845 -0.000000555 10 6 0.000000057 0.000000085 0.000000180 11 6 0.000000178 -0.000000284 -0.000001165 12 6 0.000000136 -0.000000982 0.000001110 13 6 0.000000001 0.000000325 0.000000206 14 6 -0.000000071 0.000000810 -0.000002110 15 6 0.000000019 -0.000000866 -0.000001236 16 6 0.000000013 -0.000000613 -0.000000018 17 6 -0.000000337 0.000001529 0.000000331 18 6 0.000000481 -0.000000874 -0.000001226 19 6 0.000000056 -0.000000341 -0.000000134 20 6 -0.000000402 0.000001767 0.000000481 21 6 0.000000166 -0.000001575 0.000003236 22 6 0.000000449 -0.000002118 -0.000001635 23 6 -0.000000161 0.000000837 0.000000232 24 6 0.000000111 -0.000000348 -0.000001144 25 6 0.000000126 -0.000000033 0.000003881 26 6 0.000000048 -0.000001021 -0.000001402 27 6 -0.000000119 0.000000815 -0.000000551 28 6 0.000000109 -0.000000473 -0.000001150 29 6 -0.000000275 0.000001406 -0.000000533 30 6 0.000000083 0.000000826 -0.000000887 31 6 -0.000000610 0.000001199 -0.000000423 32 1 0.000000236 -0.000001012 -0.000001546 33 1 0.000000116 -0.000001117 0.000001090 34 1 0.000000312 -0.000001878 0.000000776 35 1 -0.000000219 0.000001548 -0.000001864 36 1 -0.000000156 0.000001184 -0.000002118 37 1 0.000000001 0.000000537 -0.000003093 38 1 -0.000000254 0.000001166 0.000001397 39 1 -0.000000408 0.000002241 0.000000605 40 1 0.000000223 -0.000001083 -0.000000265 41 1 -0.000000498 0.000002714 0.000000667 42 1 0.000000263 -0.000002258 0.000002877 43 1 0.000000578 -0.000002896 -0.000001695 44 1 -0.000000361 0.000000972 0.000004731 45 1 0.000000431 -0.000001956 -0.000001655 46 1 -0.000000198 0.000001386 -0.000000551 47 1 0.000000231 -0.000000989 -0.000001333 48 1 -0.000000422 0.000002374 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004731 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000046 Search for a local minimum. Step number 192 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 192 DE= 5.18D-11 DEPred=-2.03D-12 R=-2.55D+01 Trust test=-2.55D+01 RLast= 1.95D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 192 191 190 189 188 187 186 185 184 183 RFO step: Lambda=-2.12278393D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005281 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000053 0.000004 NO Predicted change in Energy=-1.720089D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720585 2.572112 2 9 0 -3.568666 -1.110814 1.745505 3 9 0 -7.012474 -1.111375 -1.421996 4 8 0 -0.870880 0.268652 -1.268129 5 7 0 -2.116390 2.042195 0.709484 6 7 0 1.546308 -1.023600 0.239121 7 7 0 -1.807994 2.736023 -0.408209 8 7 0 -3.470250 3.763699 0.716503 9 7 0 8.641693 0.969478 -1.663935 10 6 0 -1.557702 -0.217205 -0.142853 11 6 0 -0.888934 -1.569570 0.262724 12 6 0 -1.426314 0.804074 1.011960 13 6 0 -3.036611 -0.461801 -0.473754 14 6 0 -0.805612 -2.526543 -0.929613 15 6 0 0.475068 -1.390087 0.874448 16 6 0 -3.968621 -0.892788 0.471561 17 6 0 -3.517898 -0.263970 -1.770260 18 6 0 2.648263 -0.974208 1.063724 19 6 0 -5.305123 -1.117983 0.185319 20 6 0 -4.850770 -0.476812 -2.109095 21 6 0 -3.108939 2.666753 1.363177 22 6 0 2.400798 -1.320535 2.369771 23 6 0 -5.723942 -0.900674 -1.119209 24 6 0 3.942815 -0.566295 0.498528 25 6 0 -2.650100 3.756355 -0.359932 26 6 0 5.123686 -0.597598 1.256118 27 6 0 4.007729 -0.131876 -0.833866 28 6 0 6.332092 -0.203567 0.705835 29 6 0 5.211411 0.263862 -1.395437 30 6 0 6.383525 0.231302 -0.627079 31 6 0 7.628245 0.638134 -1.199058 32 1 0 -1.532960 -2.012621 1.028626 33 1 0 -0.366521 1.026405 1.160751 34 1 0 -1.844488 0.412586 1.939202 35 1 0 -0.148425 -2.116401 -1.697693 36 1 0 -1.795872 -2.689915 -1.362459 37 1 0 -0.407186 -3.492145 -0.607365 38 1 0 -1.058952 1.225571 -1.330593 39 1 0 -2.811907 0.059138 -2.526910 40 1 0 -5.991242 -1.450717 0.954933 41 1 0 -5.211342 -0.319911 -3.119401 42 1 0 -3.524147 2.297178 2.290502 43 1 0 3.083839 -1.358036 3.206297 44 1 0 -2.663358 4.517502 -1.127997 45 1 0 5.106076 -0.938789 2.285939 46 1 0 3.096030 -0.108685 -1.420147 47 1 0 7.239259 -0.232675 1.299927 48 1 0 5.250687 0.599691 -2.426296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436896 0.000000 3 F 8.748955 4.678982 0.000000 4 O 4.617823 4.273519 6.296612 0.000000 5 N 5.082407 3.622694 6.201600 2.933889 0.000000 6 N 2.562502 5.332894 8.718931 3.128021 4.799551 7 N 5.939293 4.747273 6.551095 2.775890 1.351201 8 N 7.163218 4.982911 6.394284 4.786527 2.190105 9 N 9.353918 12.846975 15.793715 9.546564 11.068884 10 C 3.866009 2.899726 5.673649 1.405001 2.478609 11 C 2.834541 3.096782 6.367572 2.392257 3.840714 12 C 3.678897 2.965561 6.387352 2.407070 1.449358 13 C 5.018245 2.372638 4.138672 2.419707 2.918365 14 C 3.914639 4.098172 6.385161 2.816374 5.027737 15 C 1.750889 4.145904 7.836749 3.025497 4.303886 16 C 5.228879 1.352935 3.591432 3.737842 3.478719 17 C 6.258848 3.616673 3.612679 2.746365 3.664935 18 C 2.538598 6.255693 9.976345 4.400751 5.650318 19 C 6.534255 2.334420 2.344899 4.868036 4.519900 20 C 7.402935 4.111410 2.355364 4.135513 4.665471 21 C 5.965222 3.824597 6.104836 4.205184 1.342587 22 C 1.712817 6.005680 10.150416 5.144289 5.871073 23 C 7.495342 3.591094 1.340295 4.994167 5.001902 24 C 3.980068 7.633728 11.135703 5.195178 6.600204 25 C 7.080871 5.382003 6.622166 4.019268 2.089699 26 C 4.705557 8.721232 12.438756 6.561786 7.725673 27 C 4.975191 8.063079 11.079269 4.914248 6.679322 28 C 6.080284 9.996451 13.543605 7.483471 8.741871 29 C 6.293191 9.425763 12.301030 6.083625 7.828782 30 C 6.768108 10.318747 13.486566 7.282770 8.792855 31 C 8.193125 11.708975 14.746564 8.507434 10.028552 32 H 2.769297 2.339075 6.069833 3.304185 4.108987 33 H 3.283194 3.894018 7.443748 2.593844 2.073045 34 H 3.416196 2.308909 6.350449 3.354937 2.059554 35 H 4.380745 4.956296 6.942713 2.528822 5.192428 36 H 4.784366 3.910984 5.450530 3.101229 5.175764 37 H 3.818539 4.604529 7.068346 3.846455 5.940066 38 H 5.212955 4.606488 6.396413 0.977224 2.438640 39 H 6.468245 4.493885 4.498411 2.322932 3.858822 40 H 6.935512 2.570878 2.609187 5.840919 5.222562 41 H 8.358546 5.195308 2.598399 4.755336 5.460644 42 H 5.871145 3.451582 6.129380 4.880430 2.132232 43 H 2.447696 6.815486 11.109342 6.189217 6.696120 44 H 8.014973 6.383928 7.119375 4.613604 3.130919 45 H 4.437185 8.693263 12.674298 7.057855 7.970916 46 H 4.904186 7.446059 10.158112 3.987715 6.027515 47 H 6.780323 10.852692 14.535917 8.521772 9.646338 48 H 7.116511 9.905087 12.422621 6.238953 8.135586 6 7 8 9 10 6 N 0.000000 7 N 5.079876 0.000000 8 N 6.950681 2.254814 0.000000 9 N 7.611733 10.672090 12.655960 0.000000 10 C 3.229714 2.975671 4.499325 10.380249 0.000000 11 C 2.495805 4.453420 5.942462 10.049460 1.562252 12 C 3.574094 2.427960 3.608926 10.418856 1.547212 13 C 4.671932 3.426350 4.411304 11.825729 1.535088 14 C 3.025938 5.382493 7.026886 10.100147 2.552973 15 C 1.298271 4.886959 6.492457 8.871567 2.557872 16 C 5.521375 4.313997 4.689482 12.924721 2.578071 17 C 5.500984 3.711995 4.733748 12.222453 2.548139 18 C 1.377213 5.982527 7.746258 6.865803 4.440610 19 C 6.852292 5.237896 5.242112 14.222901 3.868109 20 C 6.836352 4.740655 5.279373 13.577058 3.844191 21 C 6.045952 2.198878 1.323639 12.252408 3.604398 22 C 2.314734 6.471999 7.940524 7.775842 4.816672 23 C 7.397074 5.391265 5.495939 14.497092 4.333354 24 C 2.453501 6.693227 8.587776 5.395767 5.548776 25 C 6.388792 1.323839 1.353296 11.703491 4.126698 26 C 3.743447 7.869638 9.652348 4.833095 6.836868 27 C 2.829323 6.498358 8.573174 4.834834 5.608814 28 C 4.877910 8.726012 10.574744 3.510855 7.935320 29 C 4.214537 7.507213 9.595852 3.512382 6.900817 30 C 5.071859 8.568694 10.553668 2.592161 7.968608 31 C 6.466814 9.698928 11.688247 1.163175 9.285946 32 H 3.329169 4.968879 6.100524 10.939212 2.143943 33 H 2.951412 2.731717 4.162123 9.440869 2.159829 34 H 4.055909 3.303033 3.920210 11.101924 2.194046 35 H 2.795994 5.288001 7.172059 9.316113 2.830288 36 H 4.063474 5.509223 6.983892 11.064574 2.767391 37 H 3.259815 6.386861 7.986379 10.144193 3.502097 38 H 3.782876 1.921802 4.055496 9.709749 1.934187 39 H 5.274210 3.558434 4.967586 11.522084 2.707975 40 H 7.583500 6.073427 5.796756 15.061162 4.731064 41 H 7.578963 5.317149 5.866978 13.988835 4.713754 42 H 6.398847 3.228128 2.151990 12.861106 4.013757 43 H 3.358569 7.331849 8.682587 7.747660 5.836283 44 H 7.091834 2.103190 2.149761 11.860855 4.960891 45 H 4.107141 8.280522 9.906053 5.634144 7.129211 46 H 2.447831 5.758979 7.916859 5.654755 4.827057 47 H 5.844705 9.673866 11.445740 3.492344 8.914504 48 H 4.843754 7.646017 9.795043 3.495262 7.227420 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395713 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675299 4.446026 5.911361 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844865 5.827483 20 C 4.745081 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628691 6.126380 5.435248 22 C 3.914589 4.583056 6.195843 4.756202 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564987 7.047598 5.331952 3.584022 25 C 5.644012 3.477887 4.237355 6.572783 6.146238 26 C 6.171156 6.702746 8.342742 6.607180 4.731106 27 C 5.219845 5.814800 7.061250 5.376974 4.120816 28 C 7.362441 7.829555 9.446201 7.682299 5.978377 29 C 6.582186 7.081439 8.331023 6.648903 5.506438 30 C 7.544770 8.000507 9.446843 7.705901 6.308196 31 C 8.919255 9.322081 10.745933 9.012088 7.718876 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145583 2.574816 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183825 3.546455 1.090898 2.744483 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703013 4.014313 1.093149 2.718968 38 H 3.221859 2.408354 2.737248 3.781973 3.749279 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091748 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099801 2.874880 3.935831 6.405299 5.620931 43 H 4.948969 5.461805 7.197633 5.796463 3.499176 44 H 6.491158 4.460857 5.035952 7.287602 6.982773 45 H 6.358571 6.879878 8.610852 6.914390 4.862325 46 H 4.565761 5.215350 6.215274 4.616218 3.711684 47 H 8.302446 8.732121 10.430338 8.657519 6.875676 48 H 7.044961 7.513037 8.580122 6.977977 6.136829 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823301 0.000000 19 C 1.385238 2.783488 8.003038 0.000000 20 C 2.758806 1.391640 8.157799 2.425257 0.000000 21 C 3.768868 4.309851 6.818478 4.531535 4.997265 22 C 6.660005 7.299805 1.373659 8.012121 8.564891 23 C 2.368916 2.386606 8.652422 1.387237 1.386348 24 C 7.918216 7.803912 1.470274 9.269672 9.172505 25 C 4.903509 4.348000 7.244147 5.577241 5.081558 26 C 9.130866 9.162273 2.511289 10.496546 10.527537 27 C 8.118207 7.584809 2.481637 9.420210 8.956461 28 C 10.326403 10.156623 3.780552 11.684686 11.534943 29 C 9.439094 8.753281 3.761651 10.724074 10.114613 30 C 10.470793 9.979495 4.273669 11.794280 11.353730 31 C 11.816176 11.197168 5.702636 13.125261 12.561732 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139252 4.493002 3.619501 5.471715 5.749787 34 H 2.893081 4.125305 4.782726 4.170701 5.120301 35 H 4.560350 3.845792 4.092858 5.579795 4.996955 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539224 4.631410 4.297478 5.500434 5.576097 38 H 4.025093 2.908341 4.931047 5.081358 4.228718 39 H 3.351862 1.084131 6.616186 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698917 4.800969 7.092644 4.389419 5.367626 43 H 7.578419 8.339426 2.219836 8.919564 9.591036 44 H 5.790815 4.899512 7.948323 6.361008 5.539901 45 H 9.254416 9.554112 2.745161 10.622513 10.893509 46 H 7.355452 6.625008 2.668190 8.612524 7.985099 47 H 11.257821 11.186753 4.656491 12.624882 12.563831 48 H 9.778585 8.835405 4.629256 11.008909 10.163608 21 22 23 24 25 21 C 0.000000 22 C 6.875239 0.000000 23 C 5.072181 8.852156 0.000000 24 C 7.805605 2.539339 9.806889 0.000000 25 C 2.089705 7.664049 5.631423 7.930245 0.000000 26 C 8.856838 3.029354 11.108783 1.403345 9.055400 27 C 7.956525 3.776034 9.766160 1.402929 7.724612 28 C 9.889586 4.412638 12.213300 2.425529 9.874038 29 C 9.089118 4.958493 11.000654 2.426026 8.664475 30 C 9.999971 5.220289 12.170222 2.803608 9.700708 31 C 11.223524 6.625642 13.440804 4.232593 10.773663 32 H 4.948958 4.213324 4.838797 5.688319 6.037978 33 H 3.201965 3.824645 6.133010 4.641725 3.870379 34 H 2.648002 4.605600 5.111624 6.043726 4.137126 35 H 6.404071 4.865820 5.735767 4.895350 6.522058 36 H 6.152002 5.780724 4.323226 6.395745 6.579449 37 H 7.008176 4.632926 5.936800 5.357808 7.591616 38 H 3.679110 5.669675 5.131055 5.619088 3.143056 39 H 4.692618 7.283768 3.373841 7.427700 4.288518 40 H 5.042608 8.511466 2.162420 9.983787 6.325006 41 H 5.782194 9.438058 2.144950 9.846254 5.548925 42 H 1.081164 6.942558 5.166380 8.195498 3.149278 43 H 7.612262 1.080614 9.823247 2.949018 8.470717 44 H 3.135245 8.483085 6.222852 8.493062 1.081409 45 H 9.018753 2.733365 11.352787 2.164893 9.444749 46 H 7.345175 4.039233 8.860571 2.146571 7.005755 47 H 10.746902 5.073334 13.203902 3.408825 10.791984 48 H 9.408305 5.900118 11.153567 3.409494 8.755388 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426883 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428986 32 H 6.809183 6.140465 8.076875 7.519640 8.393287 33 H 5.726155 4.945116 6.825774 6.182951 7.027919 34 H 7.074074 6.498830 8.292002 7.805616 8.620838 35 H 6.231125 4.685952 7.171679 5.872380 7.023125 36 H 7.688629 6.364334 8.747774 7.604465 8.716468 37 H 6.514716 5.552854 7.612957 6.804210 7.744560 38 H 6.945504 5.268838 7.798526 6.344016 7.541483 39 H 8.815682 7.029248 9.702185 8.105293 9.391218 40 H 11.151689 10.242976 12.388785 11.574258 12.588360 41 H 11.226535 9.500016 12.161285 10.580483 11.872508 42 H 9.177947 8.508298 10.291276 9.696933 10.532905 43 H 2.922746 4.322033 4.258669 5.322882 5.301764 44 H 9.616980 8.136745 10.323253 8.954159 10.023399 45 H 1.085013 3.404506 2.130820 3.874273 3.389197 46 H 3.393054 1.084185 3.873100 2.148078 3.398848 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793710 0.000000 33 H 8.344803 3.257870 0.000000 34 H 9.981594 2.609182 1.779648 0.000000 35 H 8.265149 3.059497 4.253880 4.743354 0.000000 36 H 9.995829 2.499026 4.713879 4.530876 1.776339 37 H 9.054141 2.476453 4.852337 4.878295 1.774386 38 H 8.708030 4.034412 2.593438 3.459707 3.483187 39 H 10.540172 4.309261 4.529279 4.583338 3.537613 40 H 13.946090 4.494157 6.149470 4.651479 6.451207 41 H 13.017703 5.796714 6.603375 6.120599 5.557136 42 H 11.802768 4.912386 3.586336 2.548795 6.839655 43 H 6.636527 5.146412 4.666348 5.387860 5.922142 44 H 10.998711 6.969314 4.764618 5.189277 7.117451 45 H 4.581837 6.841838 5.922614 7.089202 6.698199 46 H 4.598652 5.572163 4.465279 5.997138 3.825498 47 H 2.674798 8.955090 7.710547 9.129047 8.192193 48 H 2.675887 8.048511 6.678474 8.332712 6.087563 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153659 4.698824 2.421692 0.000000 40 H 4.950459 6.147347 6.059177 4.950865 0.000000 41 H 4.513226 6.281187 4.778147 2.500402 4.299670 42 H 6.418890 7.185356 4.509751 5.359438 4.681562 43 H 6.816084 5.593362 6.664917 8.344931 9.350632 44 H 7.263220 8.337614 3.667694 4.675044 7.143742 45 H 8.000883 6.729554 7.468020 9.319541 11.188571 46 H 5.531435 4.937706 4.364875 6.013054 9.487917 47 H 9.734470 8.528191 8.826462 10.758986 13.290930 48 H 7.849029 7.215481 6.434582 8.081321 11.917125 41 42 43 44 45 41 H 0.000000 42 H 6.242021 0.000000 43 H 10.483425 7.606889 0.000000 44 H 5.818804 4.166165 9.291842 0.000000 45 H 11.664040 9.216955 2.261033 10.089112 0.000000 46 H 8.482011 7.961397 4.792182 7.393072 4.297025 47 H 13.211947 11.101005 4.708313 11.248147 2.453831 48 H 10.525214 10.105809 6.344607 8.925634 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481266 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740331 0.0625451 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5794693876 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1877. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1877. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1625 721. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000578 -0.000002336 -0.000001469 2 9 0.000000304 -0.000001747 -0.000000346 3 9 -0.000000326 0.000001072 0.000000209 4 8 -0.000000279 0.000001130 0.000000556 5 7 -0.000000158 -0.000000859 0.000002804 6 7 0.000000064 -0.000000096 -0.000001231 7 7 -0.000000038 0.000000142 0.000002765 8 7 0.000000285 -0.000001113 0.000004166 9 7 -0.000000560 0.000001692 -0.000000352 10 6 -0.000000128 0.000000070 0.000000031 11 6 0.000000005 -0.000000287 -0.000001323 12 6 0.000000142 -0.000000953 0.000000982 13 6 -0.000000198 0.000000327 0.000000141 14 6 -0.000000094 0.000000852 -0.000002113 15 6 0.000000459 -0.000000838 -0.000001387 16 6 0.000000328 -0.000000514 -0.000000250 17 6 -0.000000192 0.000001490 0.000000621 18 6 -0.000000221 -0.000001048 -0.000001299 19 6 0.000000063 -0.000000367 0.000000042 20 6 -0.000000200 0.000001819 0.000000401 21 6 0.000000159 -0.000001262 0.000002895 22 6 0.000000407 -0.000002193 -0.000001372 23 6 -0.000000181 0.000000825 0.000000173 24 6 0.000000021 -0.000000391 -0.000001102 25 6 -0.000000508 0.000000733 0.000004034 26 6 0.000000566 -0.000001034 -0.000001184 27 6 -0.000000162 0.000000977 -0.000000921 28 6 0.000000231 -0.000000421 -0.000001388 29 6 -0.000000069 0.000001491 -0.000000514 30 6 -0.000000325 0.000000638 -0.000000585 31 6 0.000000208 0.000001500 -0.000000793 32 1 0.000000201 -0.000001045 -0.000001508 33 1 0.000000238 -0.000001075 0.000001115 34 1 0.000000335 -0.000001887 0.000000747 35 1 -0.000000222 0.000001550 -0.000001830 36 1 -0.000000137 0.000001187 -0.000002106 37 1 0.000000027 0.000000510 -0.000003068 38 1 -0.000000223 0.000001122 0.000001451 39 1 -0.000000466 0.000002218 0.000000623 40 1 0.000000166 -0.000001093 -0.000000254 41 1 -0.000000533 0.000002705 0.000000658 42 1 0.000000379 -0.000002261 0.000002686 43 1 0.000000572 -0.000002895 -0.000001681 44 1 -0.000000284 0.000000922 0.000004679 45 1 0.000000362 -0.000002028 -0.000001612 46 1 -0.000000327 0.000001395 -0.000000516 47 1 0.000000170 -0.000001023 -0.000001388 48 1 -0.000000437 0.000002395 -0.000000185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004679 RMS 0.000001289 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 0.000000075 Search for a local minimum. Step number 193 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 193 DE= -1.41D-11 DEPred=-1.72D-11 R= 8.20D-01 Trust test= 8.20D-01 RLast= 1.75D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 193 192 191 190 189 188 187 186 185 184 RFO step: Lambda=-6.57475036D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34994 0.65006 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003397 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 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-3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00031 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13751 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 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 0.000034 0.000004 NO Predicted change in Energy=-3.352969D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720582 2.572120 2 9 0 -3.568668 -1.110804 1.745510 3 9 0 -7.012475 -1.111380 -1.421992 4 8 0 -0.870879 0.268639 -1.268132 5 7 0 -2.116385 2.042197 0.709469 6 7 0 1.546305 -1.023601 0.239127 7 7 0 -1.807986 2.736018 -0.408228 8 7 0 -3.470238 3.763706 0.716477 9 7 0 8.641684 0.969501 -1.663931 10 6 0 -1.557701 -0.217210 -0.142852 11 6 0 -0.888936 -1.569573 0.262733 12 6 0 -1.426313 0.804076 1.011953 13 6 0 -3.036611 -0.461805 -0.473752 14 6 0 -0.805615 -2.526553 -0.929598 15 6 0 0.475067 -1.390088 0.874456 16 6 0 -3.968622 -0.892785 0.471565 17 6 0 -3.517897 -0.263982 -1.770260 18 6 0 2.648262 -0.974209 1.063728 19 6 0 -5.305124 -1.117981 0.185323 20 6 0 -4.850770 -0.476825 -2.109094 21 6 0 -3.108932 2.666763 1.363157 22 6 0 2.400799 -1.320533 2.369776 23 6 0 -5.723942 -0.900679 -1.119206 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650088 3.756353 -0.359957 26 6 0 5.123696 -0.597657 1.256099 27 6 0 4.007713 -0.131813 -0.833844 28 6 0 6.332100 -0.203621 0.705818 29 6 0 5.211394 0.263931 -1.395415 30 6 0 6.383519 0.231313 -0.627076 31 6 0 7.628238 0.638152 -1.199055 32 1 0 -1.532962 -2.012619 1.028638 33 1 0 -0.366518 1.026406 1.160744 34 1 0 -1.844487 0.412596 1.939198 35 1 0 -0.148428 -2.116417 -1.697680 36 1 0 -1.795875 -2.689928 -1.362442 37 1 0 -0.407190 -3.492154 -0.607343 38 1 0 -1.058947 1.225558 -1.330600 39 1 0 -2.811906 0.059120 -2.526912 40 1 0 -5.991244 -1.450709 0.954939 41 1 0 -5.211341 -0.319929 -3.119401 42 1 0 -3.524143 2.297195 2.290484 43 1 0 3.083840 -1.358027 3.206302 44 1 0 -2.663342 4.517496 -1.128027 45 1 0 5.106095 -0.938904 2.285902 46 1 0 3.096006 -0.108578 -1.420110 47 1 0 7.239276 -0.232775 1.299893 48 1 0 5.250660 0.599810 -2.426257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082413 3.622696 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799546 7 N 5.939297 4.747276 6.551099 2.775889 1.351201 8 N 7.163223 4.982916 6.394291 4.786526 2.190105 9 N 9.353917 12.846971 15.793711 9.546556 11.068865 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678902 2.965562 6.387353 2.407070 1.449358 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025496 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976345 4.400749 5.650316 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665472 21 C 5.965228 3.824600 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144290 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195175 6.600198 25 C 7.080876 5.382007 6.622172 4.019268 2.089699 26 C 4.705557 8.721240 12.438759 6.561794 7.725698 27 C 4.975190 8.063067 11.079261 4.914228 6.679275 28 C 6.080284 9.996457 13.543606 7.483476 8.741888 29 C 6.293190 9.425751 12.301022 6.083606 7.828736 30 C 6.768108 10.318744 13.486563 7.282763 8.792839 31 C 8.193124 11.708971 14.746560 8.507427 10.028534 32 H 2.769298 2.339075 6.069834 3.304185 4.108988 33 H 3.283198 3.894019 7.443749 2.593844 2.073045 34 H 3.416202 2.308909 6.350448 3.354937 2.059554 35 H 4.380743 4.956295 6.942712 2.528822 5.192427 36 H 4.784364 3.910983 5.450530 3.101230 5.175765 37 H 3.818535 4.604529 7.068347 3.846454 5.940066 38 H 5.212956 4.606489 6.396415 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858822 40 H 6.935516 2.570878 2.609187 5.840919 5.222565 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871152 3.451585 6.129382 4.880429 2.132232 43 H 2.447696 6.815490 11.109344 6.189217 6.696122 44 H 8.014977 6.383932 7.119383 4.613604 3.130920 45 H 4.437185 8.693278 12.674303 7.057871 7.970968 46 H 4.904184 7.446038 10.158100 3.987677 6.027434 47 H 6.780323 10.852703 14.535921 8.521783 9.646372 48 H 7.116509 9.905069 12.422609 6.238924 8.135516 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950675 2.254814 0.000000 9 N 7.611734 10.672065 12.655931 0.000000 10 C 3.229711 2.975671 4.499326 10.380242 0.000000 11 C 2.495805 4.453420 5.942463 10.049460 1.562252 12 C 3.574091 2.427959 3.608926 10.418843 1.547212 13 C 4.671930 3.426351 4.411306 11.825723 1.535088 14 C 3.025939 5.382493 7.026887 10.100154 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.314000 4.689486 12.924716 2.578071 17 C 5.500982 3.711997 4.733751 12.222447 2.548138 18 C 1.377212 5.982523 7.746255 6.865803 4.440609 19 C 6.852291 5.237899 5.242118 14.222897 3.868109 20 C 6.836350 4.740658 5.279377 13.577052 3.844191 21 C 6.045947 2.198878 1.323639 12.252386 3.604398 22 C 2.314734 6.471999 7.940526 7.775841 4.816674 23 C 7.397072 5.391268 5.495945 14.497087 4.333354 24 C 2.453501 6.693218 8.587767 5.395767 5.548774 25 C 6.388786 1.323839 1.353296 11.703461 4.126699 26 C 3.743445 7.869662 9.652377 4.833095 6.836876 27 C 2.829326 6.498304 8.573116 4.834834 5.608797 28 C 4.877909 8.726028 10.574763 3.510855 7.935325 29 C 4.214539 7.507159 9.595793 3.512382 6.900801 30 C 5.071859 8.568675 10.553647 2.592161 7.968603 31 C 6.466815 9.698906 11.688222 1.163175 9.285940 32 H 3.329169 4.968880 6.100525 10.939213 2.143943 33 H 2.951407 2.731716 4.162122 9.440855 2.159829 34 H 4.055907 3.303033 3.920211 11.101913 2.194045 35 H 2.795995 5.288000 7.172058 9.316120 2.830288 36 H 4.063475 5.509224 6.983895 11.064581 2.767392 37 H 3.259817 6.386861 7.986380 10.144204 3.502097 38 H 3.782870 1.921801 4.055495 9.709734 1.934187 39 H 5.274207 3.558435 4.967588 11.522077 2.707975 40 H 7.583499 6.073430 5.796763 15.061158 4.731064 41 H 7.578961 5.317151 5.866982 13.988829 4.713754 42 H 6.398843 3.228127 2.151990 12.861085 4.013758 43 H 3.358569 7.331848 8.682587 7.747657 5.836284 44 H 7.091826 2.103190 2.149761 11.860821 4.960892 45 H 4.107136 8.280574 9.906116 5.634145 7.129227 46 H 2.447837 5.758886 7.916764 5.654755 4.827026 47 H 5.844702 9.673901 11.445782 3.492344 8.914514 48 H 4.843757 7.645934 9.794952 3.495262 7.227396 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446025 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195844 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530078 24 C 4.940442 5.564982 7.047595 5.331953 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702766 8.342748 6.607165 4.731104 27 C 5.219848 5.814765 7.061236 5.376995 4.120817 28 C 7.362439 7.829568 9.446204 7.682289 5.978375 29 C 6.582189 7.081407 8.331010 6.648923 5.506440 30 C 7.544770 8.000496 9.446839 7.705906 6.308196 31 C 8.919256 9.322069 10.745928 9.012094 7.718876 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641748 4.947090 40 H 5.150420 5.091749 3.427674 5.621358 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358565 6.879918 8.610863 6.914360 4.862321 46 H 4.565767 5.215288 6.215251 4.616259 3.711686 47 H 8.302443 8.732147 10.430346 8.657500 6.875674 48 H 7.044965 7.512988 8.580103 6.978009 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768871 4.309852 6.818476 4.531539 4.997267 22 C 6.660007 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803909 1.470274 9.269671 9.172503 25 C 4.903514 4.348004 7.244143 5.577247 5.081563 26 C 9.130873 9.162276 2.511289 10.496551 10.527539 27 C 8.118195 7.584797 2.481637 9.420200 8.956451 28 C 10.326407 10.156625 3.780551 11.684689 11.534944 29 C 9.439083 8.753269 3.761651 10.724065 10.114603 30 C 10.470789 9.979490 4.273669 11.794277 11.353725 31 C 11.816171 11.197162 5.702636 13.125257 12.561727 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619499 5.471715 5.749787 34 H 2.893081 4.125304 4.782726 4.170701 5.120300 35 H 4.560349 3.845791 4.092858 5.579794 4.996953 36 H 3.363648 3.002813 5.346058 4.145048 3.845477 37 H 4.539224 4.631411 4.297477 5.500434 5.576098 38 H 4.025094 2.908343 4.931043 5.081360 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800969 7.092643 4.389422 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790820 4.899516 7.948317 6.361014 5.539907 45 H 9.254428 9.554120 2.745160 10.622523 10.893515 46 H 7.355432 6.624988 2.668190 8.612508 7.985083 47 H 11.257829 11.186759 4.656491 12.624889 12.563835 48 H 9.778567 8.835387 4.629256 11.008894 10.163593 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805598 2.539339 9.806887 0.000000 25 C 2.089705 7.664050 5.631429 7.930235 0.000000 26 C 8.856865 3.029355 11.108787 1.403345 9.055426 27 C 7.956475 3.776031 9.766151 1.402929 7.724553 28 C 9.889605 4.412638 12.213302 2.425529 9.874055 29 C 9.089067 4.958490 11.000644 2.426026 8.664414 30 C 9.999954 5.220288 12.170218 2.803608 9.700686 31 C 11.223503 6.625641 13.440799 4.232593 10.773637 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824647 6.133011 4.641719 3.870379 34 H 2.648002 4.605604 5.111624 6.043723 4.137127 35 H 6.404071 4.865818 5.735766 4.895351 6.522057 36 H 6.152004 5.780723 4.323226 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357810 7.591617 38 H 3.679109 5.669674 5.131057 5.619080 3.143056 39 H 4.692618 7.283769 3.373841 7.427696 4.288520 40 H 5.042613 8.511468 2.162420 9.983786 6.325012 41 H 5.782196 9.438059 2.144950 9.846251 5.548930 42 H 1.081164 6.942562 5.166382 8.195492 3.149278 43 H 7.612263 1.080614 9.823249 2.949017 8.470715 44 H 3.135245 8.483085 6.222859 8.493050 1.081409 45 H 9.018812 2.733368 11.352794 2.164893 9.444807 46 H 7.345090 4.039230 8.860556 2.146571 7.005655 47 H 10.746941 5.073335 13.203907 3.408825 10.792023 48 H 9.408228 5.900115 11.153553 3.409494 8.755294 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426883 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428987 32 H 6.809181 6.140468 8.076873 7.519644 8.393288 33 H 5.726179 4.945074 6.825790 6.182913 7.027907 34 H 7.074094 6.498800 8.292016 7.805588 8.620830 35 H 6.231110 4.685976 7.171668 5.872402 7.023130 36 H 7.688615 6.364354 8.747765 7.604484 8.716472 37 H 6.514693 5.552888 7.612941 6.804242 7.744567 38 H 6.945517 5.268802 7.798534 6.343982 7.541470 39 H 8.815685 7.029235 9.702186 8.105280 9.391212 40 H 11.151694 10.242967 12.388789 11.574249 12.588357 41 H 11.226536 9.500006 12.161285 10.580473 11.872503 42 H 9.177975 8.508252 10.291295 9.696886 10.532890 43 H 2.922749 4.322028 4.258670 5.322878 5.301761 44 H 9.617006 8.136682 10.323270 8.954093 10.023373 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344790 3.257869 0.000000 34 H 9.981585 2.609182 1.779648 0.000000 35 H 8.265156 3.059497 4.253879 4.743354 0.000000 36 H 9.995834 2.499026 4.713880 4.530876 1.776339 37 H 9.054151 2.476453 4.852336 4.878295 1.774386 38 H 8.708016 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583337 3.537612 40 H 13.946086 4.494158 6.149471 4.651479 6.451206 41 H 13.017697 5.796715 6.603375 6.120598 5.557135 42 H 11.802750 4.912387 3.586336 2.548795 6.839654 43 H 6.636524 5.146414 4.666348 5.387863 5.922141 44 H 10.998681 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841831 5.922662 7.089242 6.698169 46 H 4.598652 5.572170 4.465206 5.997086 3.825547 47 H 2.674798 8.955087 7.710578 9.129073 8.192174 48 H 2.675887 8.048516 6.678417 8.332669 6.087599 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950459 6.147348 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185357 4.509750 5.359437 4.681565 43 H 6.816084 5.593360 6.664915 8.344931 9.350635 44 H 7.263223 8.337615 3.667693 4.675047 7.143749 45 H 8.000855 6.729507 7.468048 9.319548 11.188581 46 H 5.531472 4.937768 4.364810 6.013032 9.487902 47 H 9.734453 8.528162 8.826480 10.758991 13.290937 48 H 7.849060 7.215531 6.434530 8.081303 11.917111 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818810 4.166165 9.291840 0.000000 45 H 11.664044 9.217015 2.261043 10.089171 0.000000 46 H 8.481997 7.961320 4.792177 7.392967 4.297025 47 H 13.211950 11.101045 4.708316 11.248187 2.453833 48 H 10.525200 10.105738 6.344601 8.925531 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796725131 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2812. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 2319 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2812. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1624 759. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000480 -0.000002386 -0.000001653 2 9 0.000000331 -0.000001744 -0.000000348 3 9 -0.000000182 0.000001087 0.000000235 4 8 -0.000000219 0.000001106 0.000000470 5 7 0.000000000 -0.000000743 0.000002393 6 7 0.000000090 -0.000000191 -0.000001145 7 7 -0.000000092 0.000000345 0.000002814 8 7 0.000000038 -0.000000879 0.000004207 9 7 -0.000000328 0.000001777 -0.000000459 10 6 -0.000000001 0.000000059 0.000000131 11 6 0.000000104 -0.000000298 -0.000001238 12 6 0.000000158 -0.000001040 0.000001062 13 6 -0.000000044 0.000000341 0.000000170 14 6 -0.000000071 0.000000819 -0.000002130 15 6 0.000000178 -0.000000814 -0.000001242 16 6 0.000000062 -0.000000592 -0.000000050 17 6 -0.000000300 0.000001516 0.000000400 18 6 0.000000214 -0.000000923 -0.000001284 19 6 0.000000080 -0.000000349 -0.000000070 20 6 -0.000000354 0.000001780 0.000000463 21 6 0.000000074 -0.000001291 0.000003085 22 6 0.000000446 -0.000002132 -0.000001528 23 6 -0.000000169 0.000000841 0.000000201 24 6 0.000000137 -0.000000358 -0.000001083 25 6 -0.000000188 0.000000232 0.000004014 26 6 0.000000162 -0.000001035 -0.000001329 27 6 -0.000000167 0.000000852 -0.000000672 28 6 0.000000094 -0.000000513 -0.000001055 29 6 -0.000000316 0.000001428 -0.000000599 30 6 -0.000000136 0.000000757 -0.000000785 31 6 -0.000000069 0.000001376 -0.000000671 32 1 0.000000227 -0.000001020 -0.000001519 33 1 0.000000182 -0.000001098 0.000001096 34 1 0.000000306 -0.000001874 0.000000777 35 1 -0.000000224 0.000001548 -0.000001846 36 1 -0.000000146 0.000001190 -0.000002107 37 1 0.000000003 0.000000536 -0.000003081 38 1 -0.000000265 0.000001204 0.000001401 39 1 -0.000000416 0.000002239 0.000000606 40 1 0.000000207 -0.000001086 -0.000000264 41 1 -0.000000509 0.000002712 0.000000659 42 1 0.000000333 -0.000002244 0.000002768 43 1 0.000000574 -0.000002895 -0.000001697 44 1 -0.000000321 0.000000939 0.000004710 45 1 0.000000418 -0.000001966 -0.000001661 46 1 -0.000000228 0.000001387 -0.000000543 47 1 0.000000257 -0.000000991 -0.000001338 48 1 -0.000000412 0.000002390 -0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001281 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 0.000000020 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= 1.46D-11 DEPred=-3.35D-11 R=-4.34D-01 Trust test=-4.34D-01 RLast= 1.14D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 194 193 192 191 190 189 188 187 186 185 RFO step: Lambda=-4.35375449D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80851 0.19149 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000648 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 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1.92777 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 -0.00000 0.00000 0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 -0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 0.00000 2.10104 A71 2.07227 -0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 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0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93529 -0.00000 -0.00000 0.00000 -0.00000 1.93529 D64 -1.23684 -0.00000 -0.00000 0.00000 -0.00000 -1.23684 D65 -2.16756 -0.00000 -0.00000 0.00000 -0.00000 -2.16756 D66 0.94349 -0.00000 -0.00000 0.00000 -0.00000 0.94349 D67 -0.10285 -0.00000 -0.00000 0.00000 -0.00000 -0.10285 D68 3.00821 -0.00000 -0.00000 0.00000 -0.00000 3.00821 D69 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 0.00000 0.00000 -0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 -0.00000 0.00000 0.00704 D75 0.00424 0.00000 -0.00000 0.00000 0.00000 0.00424 D76 -3.12878 -0.00000 -0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 -0.00000 -0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 -0.00000 0.00000 0.00000 0.00310 D79 0.00216 -0.00000 -0.00000 0.00000 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-0.00000 3.14088 D98 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D101 -3.13679 0.00000 -0.00000 0.00000 -0.00000 -3.13679 D102 0.01184 -0.00000 -0.00000 0.00000 -0.00000 0.01184 D103 0.00421 0.00000 -0.00000 -0.00000 -0.00000 0.00421 D104 -3.13035 -0.00000 -0.00000 -0.00000 -0.00000 -3.13035 D105 3.13763 0.00000 0.00000 -0.00000 0.00000 3.13763 D106 -0.00198 -0.00000 0.00000 -0.00000 0.00000 -0.00198 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13751 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 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=-1.620486D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572118 2 9 0 -3.568668 -1.110806 1.745509 3 9 0 -7.012475 -1.111378 -1.421992 4 8 0 -0.870880 0.268641 -1.268132 5 7 0 -2.116385 2.042196 0.709472 6 7 0 1.546306 -1.023602 0.239126 7 7 0 -1.807987 2.736019 -0.408225 8 7 0 -3.470239 3.763705 0.716482 9 7 0 8.641686 0.969498 -1.663931 10 6 0 -1.557701 -0.217210 -0.142853 11 6 0 -0.888936 -1.569573 0.262731 12 6 0 -1.426312 0.804075 1.011954 13 6 0 -3.036611 -0.461805 -0.473753 14 6 0 -0.805614 -2.526552 -0.929601 15 6 0 0.475067 -1.390089 0.874454 16 6 0 -3.968622 -0.892785 0.471564 17 6 0 -3.517897 -0.263980 -1.770260 18 6 0 2.648262 -0.974209 1.063727 19 6 0 -5.305124 -1.117981 0.185323 20 6 0 -4.850770 -0.476822 -2.109094 21 6 0 -3.108933 2.666761 1.363161 22 6 0 2.400798 -1.320534 2.369775 23 6 0 -5.723942 -0.900678 -1.119206 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650089 3.756353 -0.359952 26 6 0 5.123693 -0.597645 1.256103 27 6 0 4.007716 -0.131825 -0.833848 28 6 0 6.332098 -0.203610 0.705821 29 6 0 5.211397 0.263918 -1.395419 30 6 0 6.383520 0.231312 -0.627076 31 6 0 7.628239 0.638150 -1.199055 32 1 0 -1.532962 -2.012620 1.028635 33 1 0 -0.366518 1.026405 1.160744 34 1 0 -1.844486 0.412594 1.939198 35 1 0 -0.148427 -2.116414 -1.697683 36 1 0 -1.795874 -2.689926 -1.362445 37 1 0 -0.407190 -3.492153 -0.607348 38 1 0 -1.058948 1.225560 -1.330599 39 1 0 -2.811906 0.059123 -2.526912 40 1 0 -5.991244 -1.450710 0.954939 41 1 0 -5.211342 -0.319926 -3.119401 42 1 0 -3.524142 2.297192 2.290487 43 1 0 3.083840 -1.358029 3.206301 44 1 0 -2.663344 4.517497 -1.128021 45 1 0 5.106091 -0.938882 2.285909 46 1 0 3.096010 -0.108599 -1.420117 47 1 0 7.239272 -0.232755 1.299900 48 1 0 5.250665 0.599788 -2.426264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082411 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128019 4.799547 7 N 5.939296 4.747275 6.551098 2.775890 1.351201 8 N 7.163222 4.982915 6.394290 4.786526 2.190105 9 N 9.353918 12.846972 15.793712 9.546558 11.068867 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678901 2.965562 6.387352 2.407070 1.449359 13 C 5.018247 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098172 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228881 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976345 4.400750 5.650315 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965227 3.824599 6.104839 4.205183 1.342587 22 C 1.712817 6.005682 10.150417 5.144290 5.871074 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195176 6.600198 25 C 7.080875 5.382006 6.622171 4.019268 2.089699 26 C 4.705557 8.721238 12.438758 6.561793 7.725692 27 C 4.975190 8.063069 11.079262 4.914231 6.679283 28 C 6.080284 9.996455 13.543606 7.483475 8.741884 29 C 6.293190 9.425753 12.301024 6.083610 7.828744 30 C 6.768108 10.318744 13.486563 7.282764 8.792841 31 C 8.193124 11.708972 14.746561 8.507428 10.028536 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283198 3.894019 7.443748 2.593844 2.073045 34 H 3.416200 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956296 6.942713 2.528822 5.192427 36 H 4.784365 3.910984 5.450531 3.101230 5.175765 37 H 3.818535 4.604529 7.068347 3.846454 5.940066 38 H 5.212956 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858822 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871150 3.451583 6.129381 4.880429 2.132232 43 H 2.447696 6.815488 11.109343 6.189217 6.696121 44 H 8.014977 6.383932 7.119382 4.613604 3.130920 45 H 4.437185 8.693275 12.674302 7.057868 7.970957 46 H 4.904184 7.446041 10.158103 3.987684 6.027448 47 H 6.780323 10.852701 14.535921 8.521781 9.646364 48 H 7.116510 9.905072 12.422611 6.238930 8.135528 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950676 2.254814 0.000000 9 N 7.611734 10.672069 12.655934 0.000000 10 C 3.229711 2.975672 4.499326 10.380244 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574091 2.427960 3.608926 10.418844 1.547212 13 C 4.671930 3.426351 4.411306 11.825725 1.535088 14 C 3.025939 5.382493 7.026887 10.100153 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689485 12.924717 2.578071 17 C 5.500982 3.711997 4.733751 12.222448 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242117 14.222898 3.868109 20 C 6.836350 4.740658 5.279377 13.577054 3.844191 21 C 6.045947 2.198878 1.323639 12.252388 3.604398 22 C 2.314734 6.471999 7.940525 7.775841 4.816674 23 C 7.397072 5.391267 5.495944 14.497088 4.333354 24 C 2.453501 6.693219 8.587767 5.395767 5.548774 25 C 6.388786 1.323839 1.353296 11.703465 4.126699 26 C 3.743446 7.869656 9.652370 4.833095 6.836874 27 C 2.829325 6.498313 8.573126 4.834835 5.608800 28 C 4.877909 8.726024 10.574758 3.510855 7.935324 29 C 4.214538 7.507168 9.595802 3.512382 6.900804 30 C 5.071859 8.568677 10.553649 2.592162 7.968603 31 C 6.466815 9.698909 11.688225 1.163175 9.285941 32 H 3.329169 4.968880 6.100525 10.939214 2.143943 33 H 2.951407 2.731716 4.162122 9.440856 2.159829 34 H 4.055906 3.303034 3.920211 11.101914 2.194045 35 H 2.795994 5.288000 7.172059 9.316119 2.830288 36 H 4.063475 5.509224 6.983894 11.064580 2.767392 37 H 3.259817 6.386861 7.986380 10.144203 3.502097 38 H 3.782871 1.921801 4.055496 9.709736 1.934187 39 H 5.274208 3.558435 4.967588 11.522079 2.707975 40 H 7.583499 6.073430 5.796762 15.061159 4.731064 41 H 7.578961 5.317151 5.866982 13.988830 4.713754 42 H 6.398843 3.228127 2.151990 12.861087 4.013757 43 H 3.358569 7.331848 8.682586 7.747658 5.836284 44 H 7.091828 2.103190 2.149761 11.860826 4.960892 45 H 4.107137 8.280563 9.906102 5.634145 7.129223 46 H 2.447835 5.758902 7.916781 5.654755 4.827031 47 H 5.844703 9.673893 11.445772 3.492344 8.914512 48 H 4.843757 7.645949 9.794968 3.495262 7.227400 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745081 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564982 7.047596 5.331953 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171154 6.702761 8.342746 6.607168 4.731104 27 C 5.219847 5.814771 7.061239 5.376991 4.120817 28 C 7.362439 7.829564 9.446204 7.682292 5.978376 29 C 6.582188 7.081412 8.331012 6.648919 5.506439 30 C 7.544770 8.000497 9.446839 7.705906 6.308196 31 C 8.919256 9.322070 10.745929 9.012093 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641748 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461806 7.197633 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358567 6.879910 8.610861 6.914366 4.862322 46 H 4.565765 5.215299 6.215255 4.616251 3.711686 47 H 8.302444 8.732141 10.430344 8.657504 6.875674 48 H 7.044964 7.512996 8.580106 6.978003 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309852 6.818476 4.531538 4.997267 22 C 6.660007 7.299805 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803909 1.470274 9.269671 9.172503 25 C 4.903513 4.348004 7.244143 5.577246 5.081562 26 C 9.130871 9.162276 2.511289 10.496550 10.527539 27 C 8.118197 7.584800 2.481637 9.420202 8.956453 28 C 10.326406 10.156625 3.780552 11.684688 11.534944 29 C 9.439085 8.753271 3.761651 10.724066 10.114605 30 C 10.470790 9.979491 4.273669 11.794278 11.353726 31 C 11.816172 11.197163 5.702636 13.125258 12.561728 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125304 4.782725 4.170701 5.120300 35 H 4.560350 3.845791 4.092858 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845478 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081360 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800969 7.092642 4.389421 5.367626 43 H 7.578420 8.339427 2.219836 8.919565 9.591037 44 H 5.790819 4.899516 7.948318 6.361013 5.539907 45 H 9.254425 9.554118 2.745160 10.622521 10.893514 46 H 7.355435 6.624992 2.668190 8.612511 7.985086 47 H 11.257827 11.186758 4.656492 12.624888 12.563835 48 H 9.778570 8.835391 4.629256 11.008897 10.163596 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805598 2.539339 9.806887 0.000000 25 C 2.089705 7.664050 5.631428 7.930236 0.000000 26 C 8.856859 3.029355 11.108786 1.403345 9.055420 27 C 7.956483 3.776032 9.766153 1.402929 7.724563 28 C 9.889600 4.412638 12.213302 2.425529 9.874050 29 C 9.089076 4.958491 11.000646 2.426026 8.664424 30 C 9.999956 5.220288 12.170219 2.803608 9.700689 31 C 11.223505 6.625641 13.440801 4.232594 10.773640 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824646 6.133011 4.641719 3.870379 34 H 2.648002 4.605602 5.111624 6.043723 4.137127 35 H 6.404071 4.865819 5.735767 4.895351 6.522058 36 H 6.152003 5.780724 4.323227 6.395746 6.579452 37 H 7.008177 4.632924 5.936801 5.357810 7.591617 38 H 3.679109 5.669674 5.131057 5.619081 3.143056 39 H 4.692618 7.283769 3.373841 7.427697 4.288521 40 H 5.042611 8.511468 2.162420 9.983786 6.325011 41 H 5.782195 9.438058 2.144950 9.846252 5.548930 42 H 1.081164 6.942560 5.166382 8.195492 3.149278 43 H 7.612262 1.080614 9.823248 2.949017 8.470715 44 H 3.135245 8.483084 6.222858 8.493052 1.081409 45 H 9.018799 2.733368 11.352792 2.164893 9.444795 46 H 7.345105 4.039231 8.860559 2.146571 7.005673 47 H 10.746932 5.073335 13.203906 3.408825 10.792014 48 H 9.408241 5.900116 11.153556 3.409494 8.755311 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140468 8.076874 7.519643 8.393288 33 H 5.726173 4.945080 6.825786 6.182919 7.027908 34 H 7.074089 6.498804 8.292012 7.805592 8.620830 35 H 6.231113 4.685972 7.171671 5.872398 7.023129 36 H 7.688618 6.364350 8.747767 7.604481 8.716472 37 H 6.514698 5.552882 7.612945 6.804237 7.744567 38 H 6.945514 5.268808 7.798532 6.343988 7.541472 39 H 8.815684 7.029237 9.702186 8.105283 9.391213 40 H 11.151693 10.242969 12.388788 11.574251 12.588357 41 H 11.226536 9.500008 12.161285 10.580475 11.872504 42 H 9.177968 8.508260 10.291290 9.696893 10.532892 43 H 2.922749 4.322029 4.258670 5.322879 5.301762 44 H 9.617000 8.136693 10.323265 8.954104 10.023377 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344791 3.257870 0.000000 34 H 9.981585 2.609182 1.779648 0.000000 35 H 8.265155 3.059497 4.253879 4.743354 0.000000 36 H 9.995834 2.499026 4.713879 4.530876 1.776339 37 H 9.054150 2.476453 4.852336 4.878295 1.774386 38 H 8.708018 4.034412 2.593437 3.459705 3.483187 39 H 10.540167 4.309261 4.529279 4.583337 3.537613 40 H 13.946087 4.494158 6.149471 4.651480 6.451207 41 H 13.017698 5.796714 6.603375 6.120598 5.557136 42 H 11.802751 4.912387 3.586336 2.548795 6.839654 43 H 6.636525 5.146414 4.666348 5.387862 5.922141 44 H 10.998685 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841832 5.922652 7.089233 6.698175 46 H 4.598652 5.572168 4.465219 5.997095 3.825538 47 H 2.674798 8.955088 7.710571 9.129066 8.192178 48 H 2.675887 8.048515 6.678426 8.332676 6.087593 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185357 4.509750 5.359437 4.681564 43 H 6.816084 5.593361 6.664915 8.344931 9.350634 44 H 7.263223 8.337615 3.667694 4.675047 7.143748 45 H 8.000861 6.729516 7.468042 9.319546 11.188579 46 H 5.531465 4.937756 4.364822 6.013036 9.487904 47 H 9.734457 8.528168 8.826476 10.758990 13.290936 48 H 7.849054 7.215522 6.434539 8.081306 11.917113 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818810 4.166165 9.291840 0.000000 45 H 11.664043 9.217002 2.261041 10.089159 0.000000 46 H 8.482000 7.961333 4.792178 7.392986 4.297025 47 H 13.211950 11.101036 4.708315 11.248178 2.453833 48 H 10.525203 10.105750 6.344602 8.925549 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796358687 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2432. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2642. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1625 721. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000494 -0.000002382 -0.000001616 2 9 0.000000321 -0.000001744 -0.000000353 3 9 -0.000000236 0.000001078 0.000000222 4 8 -0.000000217 0.000001137 0.000000479 5 7 0.000000025 -0.000000789 0.000002405 6 7 0.000000097 -0.000000184 -0.000001125 7 7 -0.000000117 0.000000257 0.000002921 8 7 0.000000032 -0.000000804 0.000004130 9 7 -0.000000371 0.000001768 -0.000000438 10 6 -0.000000049 0.000000071 0.000000143 11 6 0.000000059 -0.000000288 -0.000001239 12 6 0.000000142 -0.000000977 0.000001054 13 6 -0.000000096 0.000000319 0.000000141 14 6 -0.000000081 0.000000823 -0.000002124 15 6 0.000000226 -0.000000806 -0.000001292 16 6 0.000000156 -0.000000562 -0.000000108 17 6 -0.000000260 0.000001506 0.000000479 18 6 0.000000119 -0.000000950 -0.000001279 19 6 0.000000071 -0.000000359 -0.000000032 20 6 -0.000000318 0.000001793 0.000000440 21 6 0.000000195 -0.000001360 0.000003006 22 6 0.000000445 -0.000002135 -0.000001529 23 6 -0.000000150 0.000000848 0.000000192 24 6 0.000000085 -0.000000364 -0.000001099 25 6 -0.000000258 0.000000309 0.000004038 26 6 0.000000295 -0.000001025 -0.000001314 27 6 -0.000000136 0.000000895 -0.000000751 28 6 0.000000140 -0.000000482 -0.000001174 29 6 -0.000000245 0.000001443 -0.000000551 30 6 -0.000000209 0.000000721 -0.000000711 31 6 -0.000000063 0.000001375 -0.000000677 32 1 0.000000236 -0.000001023 -0.000001521 33 1 0.000000165 -0.000001106 0.000001096 34 1 0.000000318 -0.000001870 0.000000771 35 1 -0.000000217 0.000001549 -0.000001854 36 1 -0.000000141 0.000001189 -0.000002107 37 1 0.000000009 0.000000526 -0.000003082 38 1 -0.000000251 0.000001172 0.000001389 39 1 -0.000000436 0.000002232 0.000000610 40 1 0.000000195 -0.000001089 -0.000000255 41 1 -0.000000518 0.000002709 0.000000657 42 1 0.000000314 -0.000002255 0.000002803 43 1 0.000000579 -0.000002895 -0.000001693 44 1 -0.000000318 0.000000939 0.000004708 45 1 0.000000406 -0.000001995 -0.000001636 46 1 -0.000000241 0.000001397 -0.000000529 47 1 0.000000223 -0.000001010 -0.000001355 48 1 -0.000000423 0.000002399 -0.000000240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000108 RMS 0.000000018 Search for a local minimum. Step number 195 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 195 DE= -2.59D-11 DEPred=-1.62D-12 R= 1.60D+01 Trust test= 1.60D+01 RLast= 2.19D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 195 194 193 192 191 190 189 188 187 186 RFO step: Lambda=-5.19045501D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825938D-04 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 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 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2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000205 0.000006 NO RMS Displacement 0.000031 0.000004 NO Predicted change in Energy=-5.849407D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720580 2.572126 2 9 0 -3.568669 -1.110797 1.745514 3 9 0 -7.012475 -1.111384 -1.421989 4 8 0 -0.870879 0.268630 -1.268134 5 7 0 -2.116382 2.042199 0.709459 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807980 2.736014 -0.408242 8 7 0 -3.470230 3.763711 0.716458 9 7 0 8.641678 0.969517 -1.663928 10 6 0 -1.557701 -0.217213 -0.142852 11 6 0 -0.888937 -1.569575 0.262739 12 6 0 -1.426311 0.804078 1.011949 13 6 0 -3.036611 -0.461808 -0.473751 14 6 0 -0.805617 -2.526561 -0.929587 15 6 0 0.475066 -1.390088 0.874461 16 6 0 -3.968623 -0.892783 0.471567 17 6 0 -3.517896 -0.263991 -1.770260 18 6 0 2.648261 -0.974210 1.063730 19 6 0 -5.305125 -1.117979 0.185327 20 6 0 -4.850769 -0.476834 -2.109094 21 6 0 -3.108927 2.666770 1.363144 22 6 0 2.400800 -1.320531 2.369780 23 6 0 -5.723942 -0.900683 -1.119204 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650079 3.756352 -0.359975 26 6 0 5.123702 -0.597700 1.256086 27 6 0 4.007702 -0.131767 -0.833828 28 6 0 6.332105 -0.203659 0.705805 29 6 0 5.211381 0.263981 -1.395398 30 6 0 6.383515 0.231321 -0.627073 31 6 0 7.628233 0.638164 -1.199052 32 1 0 -1.532964 -2.012616 1.028646 33 1 0 -0.366517 1.026407 1.160739 34 1 0 -1.844487 0.412602 1.939195 35 1 0 -0.148429 -2.116428 -1.697671 36 1 0 -1.795877 -2.689937 -1.362430 37 1 0 -0.407192 -3.492160 -0.607328 38 1 0 -1.058944 1.225549 -1.330606 39 1 0 -2.811905 0.059107 -2.526913 40 1 0 -5.991245 -1.450703 0.954944 41 1 0 -5.211340 -0.319942 -3.119401 42 1 0 -3.524139 2.297207 2.290472 43 1 0 3.083841 -1.358020 3.206306 44 1 0 -2.663332 4.517491 -1.128048 45 1 0 5.106108 -0.938988 2.285876 46 1 0 3.095988 -0.108500 -1.420083 47 1 0 7.239288 -0.232848 1.299868 48 1 0 5.250641 0.599897 -2.426229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082417 3.622697 6.201604 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799543 7 N 5.939300 4.747277 6.551101 2.775889 1.351201 8 N 7.163228 4.982918 6.394295 4.786526 2.190105 9 N 9.353917 12.846968 15.793708 9.546551 11.068851 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678906 2.965563 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478722 17 C 6.258851 3.616673 3.612679 2.746364 3.664936 18 C 2.538598 6.255694 9.976344 4.400748 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824602 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144291 5.871077 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633727 11.135701 5.195173 6.600193 25 C 7.080880 5.382010 6.622176 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561800 7.725716 27 C 4.975189 8.063058 11.079255 4.914213 6.679241 28 C 6.080284 9.996461 13.543608 7.483480 8.741900 29 C 6.293189 9.425743 12.301017 6.083593 7.828703 30 C 6.768107 10.318741 13.486560 7.282759 8.792829 31 C 8.193124 11.708969 14.746558 8.507422 10.028521 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416207 2.308909 6.350449 3.354936 2.059554 35 H 4.380742 4.956295 6.942711 2.528821 5.192426 36 H 4.784363 3.910983 5.450530 3.101230 5.175766 37 H 3.818532 4.604529 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396416 0.977224 2.438638 39 H 6.468247 4.493885 4.498411 2.322931 3.858822 40 H 6.935518 2.570878 2.609187 5.840919 5.222566 41 H 8.358549 5.195308 2.598399 4.755335 5.460646 42 H 5.871158 3.451586 6.129383 4.880429 2.132232 43 H 2.447697 6.815492 11.109345 6.189217 6.696122 44 H 8.014981 6.383935 7.119388 4.613603 3.130920 45 H 4.437184 8.693289 12.674307 7.057882 7.971005 46 H 4.904183 7.446023 10.158091 3.987650 6.027375 47 H 6.780323 10.852711 14.535924 8.521791 9.646397 48 H 7.116509 9.905057 12.422601 6.238904 8.135465 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672049 12.655911 0.000000 10 C 3.229709 2.975672 4.499327 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418834 1.547212 13 C 4.671929 3.426353 4.411308 11.825720 1.535088 14 C 3.025940 5.382493 7.026888 10.100159 2.552973 15 C 1.298271 4.886957 6.492456 8.871568 2.557872 16 C 5.521372 4.314001 4.689489 12.924713 2.578071 17 C 5.500980 3.711999 4.733753 12.222443 2.548138 18 C 1.377212 5.982520 7.746252 6.865803 4.440608 19 C 6.852290 5.237901 5.242122 14.222894 3.868109 20 C 6.836348 4.740660 5.279380 13.577049 3.844191 21 C 6.045944 2.198878 1.323639 12.252370 3.604398 22 C 2.314734 6.472000 7.940528 7.775840 4.816675 23 C 7.397071 5.391270 5.495948 14.497084 4.333354 24 C 2.453501 6.693212 8.587760 5.395767 5.548772 25 C 6.388781 1.323839 1.353296 11.703441 4.126700 26 C 3.743444 7.869680 9.652397 4.833095 6.836882 27 C 2.829327 6.498265 8.573075 4.834835 5.608785 28 C 4.877908 8.726040 10.574778 3.510855 7.935329 29 C 4.214540 7.507121 9.595750 3.512382 6.900790 30 C 5.071859 8.568662 10.553632 2.592162 7.968599 31 C 6.466815 9.698890 11.688204 1.163175 9.285936 32 H 3.329170 4.968880 6.100526 10.939215 2.143944 33 H 2.951403 2.731716 4.162122 9.440845 2.159829 34 H 4.055905 3.303034 3.920211 11.101906 2.194045 35 H 2.795995 5.287999 7.172058 9.316125 2.830287 36 H 4.063476 5.509225 6.983896 11.064586 2.767392 37 H 3.259818 6.386861 7.986381 10.144212 3.502097 38 H 3.782866 1.921800 4.055495 9.709724 1.934187 39 H 5.274205 3.558435 4.967589 11.522073 2.707974 40 H 7.583499 6.073432 5.796767 15.061156 4.731064 41 H 7.578959 5.317153 5.866985 13.988825 4.713754 42 H 6.398841 3.228127 2.151990 12.861071 4.013758 43 H 3.358569 7.331847 8.682588 7.747655 5.836285 44 H 7.091821 2.103190 2.149762 11.860798 4.960893 45 H 4.107132 8.280612 9.906161 5.634146 7.129238 46 H 2.447840 5.758819 7.916695 5.654756 4.827003 47 H 5.844701 9.673926 11.445813 3.492344 8.914522 48 H 4.843760 7.645875 9.794886 3.495262 7.227379 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530079 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237361 6.572784 6.146236 26 C 6.171151 6.702780 8.342752 6.607155 4.731103 27 C 5.219850 5.814740 7.061227 5.377011 4.120818 28 C 7.362438 7.829578 9.446207 7.682282 5.978375 29 C 6.582191 7.081383 8.331001 6.648938 5.506440 30 C 7.544770 8.000489 9.446836 7.705910 6.308196 31 C 8.919256 9.322061 10.745924 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124689 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781973 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621358 6.467097 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620932 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035958 7.287604 6.982771 45 H 6.358561 6.879947 8.610872 6.914339 4.862318 46 H 4.565770 5.215244 6.215234 4.616289 3.711688 47 H 8.302441 8.732166 10.430352 8.657487 6.875673 48 H 7.044968 7.512952 8.580089 6.978032 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309853 6.818475 4.531541 4.997268 22 C 6.660009 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803907 1.470274 9.269670 9.172501 25 C 4.903517 4.348006 7.244140 5.577250 5.081566 26 C 9.130877 9.162279 2.511288 10.496554 10.527541 27 C 8.118187 7.584789 2.481637 9.420193 8.956444 28 C 10.326411 10.156627 3.780551 11.684691 11.534945 29 C 9.439075 8.753260 3.761651 10.724058 10.114596 30 C 10.470787 9.979487 4.273669 11.794275 11.353722 31 C 11.816168 11.197159 5.702636 13.125254 12.561723 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619498 5.471716 5.749788 34 H 2.893081 4.125304 4.782726 4.170701 5.120300 35 H 4.560349 3.845790 4.092857 5.579793 4.996953 36 H 3.363648 3.002814 5.346058 4.145048 3.845478 37 H 4.539225 4.631411 4.297476 5.500435 5.576098 38 H 4.025095 2.908345 4.931040 5.081361 4.228722 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698921 4.800970 7.092643 4.389423 5.367627 43 H 7.578422 8.339427 2.219835 8.919568 9.591038 44 H 5.790823 4.899519 7.948314 6.361018 5.539911 45 H 9.254436 9.554126 2.745158 10.622529 10.893519 46 H 7.355417 6.624973 2.668190 8.612496 7.985071 47 H 11.257836 11.186763 4.656491 12.624895 12.563839 48 H 9.778555 8.835375 4.629256 11.008884 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805593 2.539338 9.806886 0.000000 25 C 2.089705 7.664051 5.631433 7.930228 0.000000 26 C 8.856885 3.029356 11.108789 1.403345 9.055446 27 C 7.956439 3.776030 9.766144 1.402929 7.724510 28 C 9.889619 4.412638 12.213304 2.425529 9.874068 29 C 9.089031 4.958489 11.000638 2.426025 8.664371 30 C 9.999942 5.220287 12.170216 2.803607 9.700670 31 C 11.223489 6.625640 13.440797 4.232594 10.773618 32 H 4.948961 4.213326 4.838797 5.688319 6.037981 33 H 3.201964 3.824649 6.133011 4.641716 3.870378 34 H 2.648003 4.605607 5.111624 6.043721 4.137127 35 H 6.404071 4.865817 5.735765 4.895352 6.522057 36 H 6.152005 5.780723 4.323226 6.395747 6.579454 37 H 7.008178 4.632921 5.936800 5.357811 7.591617 38 H 3.679108 5.669674 5.131059 5.619075 3.143055 39 H 4.692618 7.283769 3.373841 7.427694 4.288522 40 H 5.042615 8.511470 2.162420 9.983785 6.325015 41 H 5.782197 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942565 5.166384 8.195489 3.149278 43 H 7.612265 1.080614 9.823250 2.949016 8.470715 44 H 3.135245 8.483085 6.222864 8.493042 1.081409 45 H 9.018855 2.733370 11.352799 2.164892 9.444850 46 H 7.345029 4.039228 8.860545 2.146571 7.005584 47 H 10.746970 5.073336 13.203911 3.408825 10.792052 48 H 9.408172 5.900114 11.153544 3.409494 8.755227 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726196 4.945043 6.825801 6.182886 7.027899 34 H 7.074108 6.498778 8.292026 7.805567 8.620824 35 H 6.231099 4.685993 7.171660 5.872418 7.023134 36 H 7.688606 6.364368 8.747758 7.604498 8.716476 37 H 6.514676 5.552913 7.612929 6.804265 7.744573 38 H 6.945526 5.268776 7.798540 6.343957 7.541462 39 H 8.815687 7.029225 9.702187 8.105271 9.391208 40 H 11.151698 10.242961 12.388792 11.574243 12.588355 41 H 11.226537 9.500000 12.161285 10.580467 11.872500 42 H 9.177995 8.508219 10.291310 9.696853 10.532880 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617025 8.136637 10.323283 8.954045 10.023356 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257869 0.000000 34 H 9.981578 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499026 4.713880 4.530876 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708007 4.034412 2.593436 3.459705 3.483186 39 H 10.540161 4.309261 4.529279 4.583337 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451206 41 H 13.017694 5.796714 6.603376 6.120598 5.557134 42 H 11.802737 4.912388 3.586336 2.548796 6.839654 43 H 6.636522 5.146415 4.666349 5.387865 5.922140 44 H 10.998660 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841826 5.922697 7.089271 6.698148 46 H 4.598653 5.572174 4.465153 5.997048 3.825582 47 H 2.674798 8.955085 7.710600 9.129092 8.192160 48 H 2.675887 8.048521 6.678376 8.332637 6.087625 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153661 4.698824 2.421695 0.000000 40 H 4.950459 6.147348 6.059180 4.950865 0.000000 41 H 4.513226 6.281187 4.778151 2.500402 4.299670 42 H 6.418892 7.185358 4.509749 5.359436 4.681567 43 H 6.816084 5.593359 6.664913 8.344931 9.350637 44 H 7.263225 8.337615 3.667693 4.675049 7.143753 45 H 8.000835 6.729473 7.468068 9.319553 11.188588 46 H 5.531499 4.937813 4.364763 6.013017 9.487891 47 H 9.734440 8.528140 8.826493 10.758995 13.290943 48 H 7.849082 7.215567 6.434493 8.081289 11.917101 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818814 4.166165 9.291838 0.000000 45 H 11.664047 9.217057 2.261049 10.089214 0.000000 46 H 8.481987 7.961264 4.792172 7.392892 4.297025 47 H 13.211952 11.101074 4.708318 11.248217 2.453834 48 H 10.525191 10.105686 6.344597 8.925457 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798039559 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2279. Iteration 1 A*A^-1 deviation from orthogonality is 3.18D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 2279. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1456 408. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000429 -0.000002414 -0.000001670 2 9 0.000000344 -0.000001745 -0.000000337 3 9 -0.000000128 0.000001091 0.000000243 4 8 -0.000000157 0.000001063 0.000000431 5 7 -0.000000024 -0.000000765 0.000002414 6 7 0.000000066 -0.000000263 -0.000001080 7 7 0.000000028 0.000000439 0.000002670 8 7 0.000000049 -0.000000954 0.000004228 9 7 -0.000000306 0.000001795 -0.000000468 10 6 0.000000047 0.000000026 0.000000146 11 6 0.000000112 -0.000000309 -0.000001199 12 6 0.000000196 -0.000001139 0.000001071 13 6 0.000000015 0.000000358 0.000000178 14 6 -0.000000066 0.000000802 -0.000002139 15 6 0.000000185 -0.000000752 -0.000001258 16 6 -0.000000038 -0.000000618 0.000000036 17 6 -0.000000358 0.000001523 0.000000300 18 6 0.000000259 -0.000000856 -0.000001337 19 6 0.000000080 -0.000000344 -0.000000109 20 6 -0.000000401 0.000001770 0.000000489 21 6 -0.000000042 -0.000001111 0.000003089 22 6 0.000000458 -0.000002138 -0.000001552 23 6 -0.000000162 0.000000853 0.000000206 24 6 0.000000199 -0.000000350 -0.000001038 25 6 -0.000000245 0.000000146 0.000004133 26 6 0.000000087 -0.000001028 -0.000001375 27 6 -0.000000166 0.000000833 -0.000000662 28 6 0.000000031 -0.000000553 -0.000000939 29 6 -0.000000383 0.000001413 -0.000000630 30 6 -0.000000121 0.000000783 -0.000000820 31 6 -0.000000080 0.000001350 -0.000000674 32 1 0.000000241 -0.000001006 -0.000001518 33 1 0.000000182 -0.000001100 0.000001085 34 1 0.000000284 -0.000001863 0.000000799 35 1 -0.000000221 0.000001549 -0.000001854 36 1 -0.000000149 0.000001190 -0.000002106 37 1 -0.000000008 0.000000548 -0.000003087 38 1 -0.000000309 0.000001262 0.000001383 39 1 -0.000000392 0.000002249 0.000000598 40 1 0.000000225 -0.000001084 -0.000000262 41 1 -0.000000502 0.000002714 0.000000659 42 1 0.000000353 -0.000002231 0.000002756 43 1 0.000000591 -0.000002897 -0.000001686 44 1 -0.000000314 0.000000919 0.000004723 45 1 0.000000435 -0.000001949 -0.000001672 46 1 -0.000000200 0.000001383 -0.000000548 47 1 0.000000284 -0.000000982 -0.000001324 48 1 -0.000000406 0.000002393 -0.000000294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004723 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000046 Search for a local minimum. Step number 196 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 196 DE= -6.82D-12 DEPred=-5.85D-12 R= 1.17D+00 Trust test= 1.17D+00 RLast= 1.04D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 196 195 194 193 192 191 190 189 188 187 RFO step: Lambda=-2.52650888D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34221 0.65779 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 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 -0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 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D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000135 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-1.247782D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720582 2.572120 2 9 0 -3.568668 -1.110802 1.745511 3 9 0 -7.012475 -1.111380 -1.421990 4 8 0 -0.870879 0.268637 -1.268133 5 7 0 -2.116384 2.042197 0.709467 6 7 0 1.546305 -1.023602 0.239127 7 7 0 -1.807985 2.736017 -0.408231 8 7 0 -3.470237 3.763706 0.716474 9 7 0 8.641684 0.969504 -1.663929 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888936 -1.569573 0.262734 12 6 0 -1.426312 0.804077 1.011952 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805615 -2.526555 -0.929596 15 6 0 0.475067 -1.390088 0.874456 16 6 0 -3.968622 -0.892784 0.471565 17 6 0 -3.517897 -0.263984 -1.770260 18 6 0 2.648261 -0.974209 1.063728 19 6 0 -5.305124 -1.117979 0.185325 20 6 0 -4.850770 -0.476827 -2.109094 21 6 0 -3.108931 2.666764 1.363155 22 6 0 2.400799 -1.320533 2.369777 23 6 0 -5.723942 -0.900680 -1.119205 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650087 3.756353 -0.359960 26 6 0 5.123696 -0.597664 1.256097 27 6 0 4.007712 -0.131805 -0.833842 28 6 0 6.332101 -0.203627 0.705816 29 6 0 5.211392 0.263940 -1.395412 30 6 0 6.383519 0.231315 -0.627075 31 6 0 7.628238 0.638154 -1.199054 32 1 0 -1.532962 -2.012618 1.028639 33 1 0 -0.366517 1.026406 1.160742 34 1 0 -1.844486 0.412597 1.939197 35 1 0 -0.148428 -2.116419 -1.697679 36 1 0 -1.795875 -2.689929 -1.362441 37 1 0 -0.407191 -3.492155 -0.607341 38 1 0 -1.058947 1.225556 -1.330602 39 1 0 -2.811906 0.059117 -2.526912 40 1 0 -5.991244 -1.450706 0.954941 41 1 0 -5.211341 -0.319932 -3.119401 42 1 0 -3.524141 2.297196 2.290483 43 1 0 3.083840 -1.358026 3.206303 44 1 0 -2.663342 4.517495 -1.128030 45 1 0 5.106097 -0.938919 2.285898 46 1 0 3.096003 -0.108565 -1.420105 47 1 0 7.239278 -0.232787 1.299889 48 1 0 5.250658 0.599825 -2.426252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082413 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799546 7 N 5.939298 4.747275 6.551098 2.775890 1.351201 8 N 7.163224 4.982914 6.394290 4.786526 2.190105 9 N 9.353918 12.846970 15.793711 9.546556 11.068863 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678902 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665473 21 C 5.965229 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150417 5.144290 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195175 6.600197 25 C 7.080877 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721240 12.438759 6.561795 7.725700 27 C 4.975189 8.063065 11.079260 4.914226 6.679269 28 C 6.080284 9.996457 13.543607 7.483477 8.741890 29 C 6.293190 9.425750 12.301022 6.083604 7.828730 30 C 6.768108 10.318743 13.486563 7.282763 8.792837 31 C 8.193124 11.708971 14.746561 8.507427 10.028532 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283200 3.894019 7.443749 2.593844 2.073045 34 H 3.416202 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450531 3.101230 5.175765 37 H 3.818534 4.604530 7.068347 3.846454 5.940066 38 H 5.212957 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871152 3.451583 6.129382 4.880430 2.132232 43 H 2.447696 6.815489 11.109344 6.189218 6.696121 44 H 8.014978 6.383931 7.119382 4.613604 3.130920 45 H 4.437184 8.693279 12.674304 7.057873 7.970974 46 H 4.904184 7.446035 10.158099 3.987673 6.027424 47 H 6.780323 10.852704 14.535922 8.521785 9.646376 48 H 7.116510 9.905067 12.422608 6.238921 8.135507 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672063 12.655928 0.000000 10 C 3.229711 2.975672 4.499326 10.380242 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574090 2.427960 3.608926 10.418841 1.547212 13 C 4.671930 3.426351 4.411306 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100155 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689485 12.924716 2.578071 17 C 5.500982 3.711998 4.733752 12.222447 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242117 14.222897 3.868109 20 C 6.836350 4.740658 5.279378 13.577053 3.844191 21 C 6.045946 2.198878 1.323639 12.252383 3.604398 22 C 2.314734 6.472000 7.940526 7.775841 4.816674 23 C 7.397072 5.391268 5.495944 14.497087 4.333354 24 C 2.453501 6.693217 8.587765 5.395768 5.548773 25 C 6.388785 1.323839 1.353296 11.703459 4.126699 26 C 3.743445 7.869665 9.652380 4.833095 6.836877 27 C 2.829326 6.498298 8.573109 4.834835 5.608795 28 C 4.877909 8.726031 10.574766 3.510855 7.935326 29 C 4.214539 7.507153 9.595786 3.512382 6.900799 30 C 5.071859 8.568673 10.553644 2.592162 7.968602 31 C 6.466815 9.698904 11.688219 1.163175 9.285940 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951406 2.731716 4.162122 9.440852 2.159829 34 H 4.055905 3.303034 3.920211 11.101911 2.194045 35 H 2.795995 5.288000 7.172059 9.316122 2.830288 36 H 4.063475 5.509224 6.983895 11.064583 2.767392 37 H 3.259817 6.386861 7.986380 10.144206 3.502097 38 H 3.782870 1.921801 4.055496 9.709733 1.934187 39 H 5.274207 3.558435 4.967589 11.522077 2.707974 40 H 7.583499 6.073429 5.796761 15.061158 4.731064 41 H 7.578961 5.317151 5.866983 13.988830 4.713754 42 H 6.398842 3.228127 2.151990 12.861082 4.013757 43 H 3.358569 7.331848 8.682587 7.747657 5.836284 44 H 7.091826 2.103190 2.149762 11.860819 4.960892 45 H 4.107135 8.280581 9.906123 5.634145 7.129229 46 H 2.447837 5.758875 7.916752 5.654756 4.827022 47 H 5.844702 9.673905 11.445787 3.492344 8.914516 48 H 4.843758 7.645925 9.794941 3.495262 7.227393 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195844 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564981 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702767 8.342748 6.607164 4.731104 27 C 5.219848 5.814760 7.061235 5.376998 4.120817 28 C 7.362439 7.829569 9.446205 7.682288 5.978375 29 C 6.582189 7.081402 8.331009 6.648926 5.506440 30 C 7.544770 8.000494 9.446838 7.705907 6.308196 31 C 8.919256 9.322067 10.745928 9.012095 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358564 6.879922 8.610865 6.914357 4.862320 46 H 4.565767 5.215280 6.215248 4.616264 3.711687 47 H 8.302443 8.732150 10.430347 8.657499 6.875674 48 H 7.044966 7.512981 8.580101 6.978013 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309852 6.818476 4.531538 4.997267 22 C 6.660007 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269671 9.172503 25 C 4.903513 4.348004 7.244143 5.577246 5.081563 26 C 9.130873 9.162277 2.511289 10.496551 10.527540 27 C 8.118194 7.584796 2.481637 9.420199 8.956450 28 C 10.326408 10.156626 3.780552 11.684689 11.534945 29 C 9.439082 8.753268 3.761651 10.724064 10.114602 30 C 10.470789 9.979490 4.273669 11.794277 11.353726 31 C 11.816171 11.197163 5.702636 13.125257 12.561727 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125304 4.782725 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800970 7.092642 4.389421 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790819 4.899516 7.948317 6.361013 5.539907 45 H 9.254429 9.554121 2.745159 10.622523 10.893516 46 H 7.355429 6.624986 2.668190 8.612506 7.985081 47 H 11.257830 11.186760 4.656492 12.624890 12.563836 48 H 9.778566 8.835386 4.629256 11.008893 10.163592 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631428 7.930234 0.000000 26 C 8.856868 3.029355 11.108787 1.403345 9.055430 27 C 7.956468 3.776031 9.766150 1.402929 7.724546 28 C 9.889607 4.412638 12.213302 2.425529 9.874058 29 C 9.089061 4.958490 11.000644 2.426026 8.664408 30 C 9.999951 5.220288 12.170218 2.803608 9.700684 31 C 11.223501 6.625641 13.440800 4.232594 10.773635 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824647 6.133011 4.641718 3.870379 34 H 2.648002 4.605603 5.111624 6.043722 4.137127 35 H 6.404071 4.865818 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679109 5.669675 5.131057 5.619080 3.143056 39 H 4.692619 7.283769 3.373841 7.427696 4.288522 40 H 5.042611 8.511468 2.162420 9.983786 6.325010 41 H 5.782196 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942561 5.166382 8.195491 3.149278 43 H 7.612263 1.080614 9.823249 2.949017 8.470716 44 H 3.135245 8.483085 6.222859 8.493050 1.081409 45 H 9.018818 2.733368 11.352794 2.164893 9.444815 46 H 7.345080 4.039230 8.860554 2.146571 7.005644 47 H 10.746945 5.073335 13.203908 3.408825 10.792029 48 H 9.408218 5.900115 11.153552 3.409494 8.755284 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393289 33 H 5.726181 4.945068 6.825791 6.182907 7.027904 34 H 7.074095 6.498795 8.292016 7.805583 8.620828 35 H 6.231108 4.685979 7.171667 5.872405 7.023131 36 H 7.688614 6.364356 8.747764 7.604486 8.716473 37 H 6.514691 5.552893 7.612939 6.804247 7.744569 38 H 6.945519 5.268798 7.798535 6.343978 7.541470 39 H 8.815686 7.029234 9.702187 8.105279 9.391212 40 H 11.151694 10.242966 12.388789 11.574248 12.588357 41 H 11.226537 9.500006 12.161286 10.580473 11.872503 42 H 9.177977 8.508246 10.291296 9.696880 10.532888 43 H 2.922749 4.322028 4.258670 5.322877 5.301761 44 H 9.617010 8.136676 10.323273 8.954086 10.023372 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344788 3.257870 0.000000 34 H 9.981582 2.609182 1.779648 0.000000 35 H 8.265157 3.059497 4.253879 4.743353 0.000000 36 H 9.995836 2.499026 4.713879 4.530876 1.776339 37 H 9.054153 2.476453 4.852336 4.878295 1.774386 38 H 8.708015 4.034412 2.593437 3.459705 3.483187 39 H 10.540166 4.309261 4.529279 4.583337 3.537613 40 H 13.946086 4.494158 6.149471 4.651480 6.451207 41 H 13.017698 5.796714 6.603375 6.120599 5.557136 42 H 11.802747 4.912387 3.586336 2.548795 6.839654 43 H 6.636524 5.146414 4.666348 5.387862 5.922141 44 H 10.998679 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841830 5.922667 7.089245 6.698165 46 H 4.598653 5.572171 4.465196 5.997078 3.825553 47 H 2.674798 8.955087 7.710581 9.129074 8.192172 48 H 2.675887 8.048517 6.678409 8.332662 6.087604 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185357 4.509750 5.359438 4.681564 43 H 6.816084 5.593360 6.664915 8.344931 9.350635 44 H 7.263223 8.337615 3.667694 4.675048 7.143748 45 H 8.000852 6.729501 7.468052 9.319549 11.188581 46 H 5.531477 4.937776 4.364803 6.013030 9.487900 47 H 9.734451 8.528159 8.826483 10.758993 13.290938 48 H 7.849064 7.215538 6.434524 8.081301 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818811 4.166165 9.291840 0.000000 45 H 11.664045 9.217020 2.261044 10.089179 0.000000 46 H 8.481996 7.961310 4.792176 7.392956 4.297025 47 H 13.211951 11.101048 4.708316 11.248193 2.453833 48 H 10.525200 10.105728 6.344600 8.925520 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796909110 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3043. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3043. Iteration 1 A^-1*A deviation from orthogonality is 2.18D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.29D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000509 -0.000002375 -0.000001615 2 9 0.000000320 -0.000001745 -0.000000351 3 9 -0.000000246 0.000001077 0.000000219 4 8 -0.000000228 0.000001158 0.000000485 5 7 0.000000114 -0.000000753 0.000002267 6 7 0.000000113 -0.000000182 -0.000001134 7 7 -0.000000210 0.000000218 0.000003073 8 7 -0.000000033 -0.000000670 0.000004078 9 7 -0.000000338 0.000001780 -0.000000454 10 6 -0.000000062 0.000000082 0.000000160 11 6 0.000000056 -0.000000277 -0.000001238 12 6 0.000000111 -0.000000919 0.000001064 13 6 -0.000000108 0.000000305 0.000000132 14 6 -0.000000085 0.000000815 -0.000002123 15 6 0.000000190 -0.000000824 -0.000001292 16 6 0.000000182 -0.000000553 -0.000000135 17 6 -0.000000246 0.000001505 0.000000502 18 6 0.000000163 -0.000000942 -0.000001220 19 6 0.000000065 -0.000000361 -0.000000030 20 6 -0.000000309 0.000001797 0.000000434 21 6 0.000000273 -0.000001495 0.000003034 22 6 0.000000439 -0.000002141 -0.000001563 23 6 -0.000000150 0.000000846 0.000000200 24 6 0.000000043 -0.000000364 -0.000001128 25 6 -0.000000186 0.000000257 0.000004001 26 6 0.000000292 -0.000001028 -0.000001318 27 6 -0.000000115 0.000000899 -0.000000744 28 6 0.000000166 -0.000000469 -0.000001209 29 6 -0.000000236 0.000001442 -0.000000534 30 6 -0.000000178 0.000000731 -0.000000725 31 6 -0.000000159 0.000001343 -0.000000634 32 1 0.000000243 -0.000001022 -0.000001525 33 1 0.000000149 -0.000001116 0.000001096 34 1 0.000000327 -0.000001870 0.000000766 35 1 -0.000000214 0.000001551 -0.000001858 36 1 -0.000000140 0.000001188 -0.000002107 37 1 0.000000011 0.000000522 -0.000003084 38 1 -0.000000244 0.000001153 0.000001383 39 1 -0.000000441 0.000002229 0.000000612 40 1 0.000000194 -0.000001090 -0.000000251 41 1 -0.000000520 0.000002709 0.000000656 42 1 0.000000288 -0.000002255 0.000002842 43 1 0.000000571 -0.000002894 -0.000001702 44 1 -0.000000330 0.000000952 0.000004711 45 1 0.000000409 -0.000002000 -0.000001627 46 1 -0.000000238 0.000001400 -0.000000529 47 1 0.000000212 -0.000001013 -0.000001358 48 1 -0.000000424 0.000002399 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004711 RMS 0.000001282 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 0.000000025 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= -1.36D-11 DEPred=-1.25D-11 R= 1.09D+00 Trust test= 1.09D+00 RLast= 6.86D-05 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 197 196 195 194 193 192 191 190 189 188 RFO step: Lambda=-9.19986031D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.60380 0.39620 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000837 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 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D43 1.12663 -0.00000 -0.00000 0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 -0.00000 0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 -0.00000 0.00000 -0.00000 -0.96637 D46 -3.05094 -0.00000 -0.00000 0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 -0.00000 0.00000 -0.00000 1.13228 D48 -3.09425 -0.00000 -0.00000 0.00000 -0.00000 -3.09425 D49 0.05352 -0.00000 -0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 -0.00000 0.00000 0.00000 1.12909 D51 -2.00633 0.00000 -0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 -0.00000 -0.00000 0.00000 0.00000 -0.98340 D53 2.16436 -0.00000 -0.00000 0.00000 0.00000 2.16436 D54 1.12674 0.00000 -0.00000 0.00000 -0.00000 1.12674 D55 -0.97579 0.00000 -0.00000 0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 -0.00000 0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 -0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 -0.00000 0.00000 0.00000 3.10985 D59 1.02073 -0.00000 -0.00000 0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 -0.00000 0.00000 0.00000 -3.11796 D61 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-0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00000 -0.00000 0.00000 -3.13585 D87 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05101 0.00000 0.00001 0.00000 0.00001 -3.05099 D90 0.09119 0.00000 0.00001 0.00000 0.00001 0.09120 D91 0.09483 0.00000 0.00001 -0.00000 0.00001 0.09485 D92 -3.04616 0.00000 0.00001 -0.00000 0.00001 -3.04614 D93 -3.14155 -0.00000 0.00000 -0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 -0.00000 0.00000 -3.13679 D102 0.01184 0.00000 0.00000 -0.00000 0.00000 0.01184 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13763 D106 -0.00198 0.00000 -0.00000 0.00000 -0.00000 -0.00198 D107 -0.00338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00338 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 -0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 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 0.000008 0.000004 NO Predicted change in Energy=-3.536936D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720582 2.572122 2 9 0 -3.568668 -1.110799 1.745513 3 9 0 -7.012476 -1.111381 -1.421989 4 8 0 -0.870879 0.268634 -1.268134 5 7 0 -2.116383 2.042198 0.709464 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807983 2.736016 -0.408236 8 7 0 -3.470234 3.763708 0.716468 9 7 0 8.641682 0.969510 -1.663928 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262736 12 6 0 -1.426311 0.804077 1.011950 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526557 -0.929593 15 6 0 0.475067 -1.390089 0.874458 16 6 0 -3.968622 -0.892783 0.471567 17 6 0 -3.517897 -0.263987 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117979 0.185326 20 6 0 -4.850770 -0.476830 -2.109093 21 6 0 -3.108929 2.666767 1.363151 22 6 0 2.400799 -1.320533 2.369778 23 6 0 -5.723943 -0.900681 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650084 3.756352 -0.359967 26 6 0 5.123699 -0.597679 1.256093 27 6 0 4.007708 -0.131789 -0.833836 28 6 0 6.332102 -0.203640 0.705812 29 6 0 5.211388 0.263957 -1.395406 30 6 0 6.383517 0.231318 -0.627074 31 6 0 7.628236 0.638159 -1.199052 32 1 0 -1.532963 -2.012617 1.028642 33 1 0 -0.366516 1.026407 1.160739 34 1 0 -1.844485 0.412599 1.939196 35 1 0 -0.148428 -2.116423 -1.697676 36 1 0 -1.795876 -2.689932 -1.362437 37 1 0 -0.407192 -3.492157 -0.607336 38 1 0 -1.058947 1.225553 -1.330605 39 1 0 -2.811906 0.059113 -2.526913 40 1 0 -5.991245 -1.450704 0.954943 41 1 0 -5.211341 -0.319937 -3.119401 42 1 0 -3.524139 2.297201 2.290478 43 1 0 3.083841 -1.358025 3.206304 44 1 0 -2.663338 4.517493 -1.128038 45 1 0 5.106101 -0.938947 2.285889 46 1 0 3.095997 -0.108539 -1.420096 47 1 0 7.239282 -0.232811 1.299881 48 1 0 5.250651 0.599855 -2.426243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082415 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799544 7 N 5.939300 4.747275 6.551099 2.775889 1.351201 8 N 7.163226 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846969 15.793711 9.546554 11.068857 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824599 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600195 25 C 7.080879 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561797 7.725706 27 C 4.975189 8.063062 11.079258 4.914221 6.679258 28 C 6.080284 9.996458 13.543607 7.483478 8.741894 29 C 6.293190 9.425746 12.301020 6.083600 7.828719 30 C 6.768107 10.318742 13.486562 7.282762 8.792833 31 C 8.193124 11.708970 14.746560 8.507425 10.028527 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450531 3.101229 5.175766 37 H 3.818533 4.604530 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451584 6.129383 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696122 44 H 8.014980 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693283 12.674305 7.057877 7.970986 46 H 4.904184 7.446030 10.158096 3.987663 6.027404 47 H 6.780323 10.852706 14.535923 8.521788 9.646384 48 H 7.116509 9.905063 12.422606 6.238915 8.135490 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672057 12.655921 0.000000 10 C 3.229710 2.975672 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418837 1.547212 13 C 4.671929 3.426352 4.411307 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.314000 4.689486 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222446 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440609 19 C 6.852290 5.237899 5.242118 14.222896 3.868109 20 C 6.836349 4.740658 5.279378 13.577052 3.844191 21 C 6.045945 2.198878 1.323639 12.252377 3.604398 22 C 2.314734 6.472001 7.940527 7.775840 4.816675 23 C 7.397072 5.391268 5.495945 14.497086 4.333354 24 C 2.453501 6.693215 8.587763 5.395768 5.548773 25 C 6.388784 1.323839 1.353296 11.703452 4.126699 26 C 3.743444 7.869671 9.652387 4.833095 6.836879 27 C 2.829327 6.498285 8.573095 4.834835 5.608791 28 C 4.877909 8.726034 10.574770 3.510856 7.935327 29 C 4.214540 7.507140 9.595771 3.512382 6.900795 30 C 5.071859 8.568669 10.553639 2.592162 7.968601 31 C 6.466816 9.698898 11.688213 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440849 2.159829 34 H 4.055904 3.303034 3.920211 11.101908 2.194045 35 H 2.795995 5.288000 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983895 11.064584 2.767392 37 H 3.259818 6.386861 7.986380 10.144209 3.502097 38 H 3.782869 1.921801 4.055496 9.709730 1.934187 39 H 5.274206 3.558435 4.967589 11.522076 2.707974 40 H 7.583499 6.073430 5.796763 15.061157 4.731064 41 H 7.578960 5.317152 5.866984 13.988829 4.713754 42 H 6.398841 3.228127 2.151990 12.861077 4.013758 43 H 3.358569 7.331849 8.682588 7.747656 5.836284 44 H 7.091824 2.103190 2.149762 11.860811 4.960892 45 H 4.107134 8.280593 9.906138 5.634145 7.129232 46 H 2.447838 5.758852 7.916729 5.654756 4.827014 47 H 5.844702 9.673914 11.445797 3.492344 8.914518 48 H 4.843759 7.645905 9.794919 3.495262 7.227387 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940441 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702772 8.342750 6.607160 4.731103 27 C 5.219849 5.814751 7.061232 5.377004 4.120818 28 C 7.362438 7.829572 9.446206 7.682286 5.978375 29 C 6.582190 7.081394 8.331005 6.648931 5.506440 30 C 7.544770 8.000492 9.446837 7.705909 6.308196 31 C 8.919257 9.322064 10.745927 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358563 6.879932 8.610868 6.914350 4.862319 46 H 4.565769 5.215265 6.215243 4.616275 3.711687 47 H 8.302442 8.732156 10.430349 8.657494 6.875673 48 H 7.044967 7.512969 8.580096 6.978021 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903514 4.348005 7.244142 5.577247 5.081564 26 C 9.130874 9.162278 2.511289 10.496552 10.527541 27 C 8.118191 7.584794 2.481637 9.420197 8.956448 28 C 10.326409 10.156627 3.780551 11.684690 11.534945 29 C 9.439079 8.753265 3.761651 10.724061 10.114600 30 C 10.470788 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197161 5.702636 13.125256 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749788 34 H 2.893081 4.125304 4.782725 4.170701 5.120300 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800970 7.092642 4.389422 5.367628 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790819 4.899517 7.948316 6.361014 5.539908 45 H 9.254432 9.554123 2.745159 10.622525 10.893517 46 H 7.355425 6.624981 2.668190 8.612502 7.985078 47 H 11.257832 11.186762 4.656491 12.624892 12.563838 48 H 9.778561 8.835382 4.629256 11.008889 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805595 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631429 7.930232 0.000000 26 C 8.856874 3.029355 11.108788 1.403345 9.055437 27 C 7.956456 3.776031 9.766148 1.402929 7.724532 28 C 9.889611 4.412638 12.213303 2.425529 9.874062 29 C 9.089048 4.958490 11.000642 2.426026 8.664393 30 C 9.999947 5.220287 12.170217 2.803607 9.700679 31 C 11.223495 6.625641 13.440799 4.232594 10.773628 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641716 3.870379 34 H 2.648002 4.605604 5.111624 6.043721 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395746 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942563 5.166383 8.195489 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470716 44 H 3.135245 8.483086 6.222860 8.493047 1.081409 45 H 9.018833 2.733369 11.352796 2.164893 9.444829 46 H 7.345059 4.039229 8.860551 2.146571 7.005620 47 H 10.746954 5.073335 13.203909 3.408825 10.792038 48 H 9.408199 5.900115 11.153549 3.409494 8.755261 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076873 7.519645 8.393289 33 H 5.726186 4.945057 6.825794 6.182898 7.027901 34 H 7.074099 6.498787 8.292019 7.805575 8.620825 35 H 6.231104 4.685985 7.171664 5.872410 7.023132 36 H 7.688611 6.364361 8.747762 7.604491 8.716475 37 H 6.514685 5.552901 7.612936 6.804255 7.744571 38 H 6.945522 5.268790 7.798538 6.343970 7.541467 39 H 8.815686 7.029231 9.702187 8.105277 9.391211 40 H 11.151695 10.242964 12.388790 11.574246 12.588356 41 H 11.226537 9.500004 12.161286 10.580471 11.872503 42 H 9.177983 8.508234 10.291301 9.696868 10.532884 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617017 8.136660 10.323278 8.954070 10.023366 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344784 3.257870 0.000000 34 H 9.981580 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995837 2.499026 4.713879 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708012 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583337 3.537613 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603376 6.120599 5.557136 42 H 11.802742 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666349 5.387863 5.922140 44 H 10.998672 6.969316 4.764617 5.189277 7.117451 45 H 4.581838 6.841828 5.922679 7.089255 6.698158 46 H 4.598653 5.572172 4.465178 5.997065 3.825565 47 H 2.674798 8.955086 7.710588 9.129080 8.192167 48 H 2.675887 8.048519 6.678395 8.332651 6.087613 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816084 5.593360 6.664915 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143749 45 H 8.000845 6.729490 7.468059 9.319551 11.188583 46 H 5.531486 4.937792 4.364787 6.013025 9.487897 47 H 9.734447 8.528152 8.826488 10.758994 13.290940 48 H 7.849071 7.215551 6.434512 8.081297 11.917106 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818812 4.166165 9.291840 0.000000 45 H 11.664046 9.217034 2.261046 10.089194 0.000000 46 H 8.481993 7.961291 4.792174 7.392930 4.297025 47 H 13.211952 11.101058 4.708317 11.248203 2.453833 48 H 10.525197 10.105710 6.344599 8.925495 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797431221 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2265. Iteration 1 A*A^-1 deviation from orthogonality is 3.23D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2786. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3210 2905. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000492 -0.000002376 -0.000001625 2 9 0.000000325 -0.000001748 -0.000000346 3 9 -0.000000217 0.000001081 0.000000223 4 8 -0.000000220 0.000001136 0.000000482 5 7 0.000000089 -0.000000754 0.000002307 6 7 0.000000056 -0.000000192 -0.000001125 7 7 -0.000000173 0.000000275 0.000002975 8 7 0.000000006 -0.000000752 0.000004106 9 7 -0.000000292 0.000001792 -0.000000474 10 6 -0.000000029 0.000000067 0.000000146 11 6 0.000000084 -0.000000287 -0.000001218 12 6 0.000000136 -0.000000977 0.000001066 13 6 -0.000000078 0.000000319 0.000000157 14 6 -0.000000082 0.000000816 -0.000002121 15 6 0.000000199 -0.000000814 -0.000001307 16 6 0.000000135 -0.000000566 -0.000000101 17 6 -0.000000279 0.000001511 0.000000446 18 6 0.000000194 -0.000000929 -0.000001243 19 6 0.000000059 -0.000000357 -0.000000058 20 6 -0.000000326 0.000001791 0.000000447 21 6 0.000000181 -0.000001410 0.000003061 22 6 0.000000428 -0.000002150 -0.000001542 23 6 -0.000000155 0.000000844 0.000000210 24 6 0.000000076 -0.000000361 -0.000001119 25 6 -0.000000196 0.000000255 0.000004017 26 6 0.000000301 -0.000001013 -0.000001323 27 6 -0.000000101 0.000000897 -0.000000762 28 6 0.000000152 -0.000000435 -0.000001287 29 6 -0.000000143 0.000001430 -0.000000491 30 6 -0.000000080 0.000000762 -0.000000777 31 6 -0.000000387 0.000001271 -0.000000531 32 1 0.000000240 -0.000001019 -0.000001527 33 1 0.000000159 -0.000001109 0.000001094 34 1 0.000000317 -0.000001871 0.000000772 35 1 -0.000000216 0.000001550 -0.000001857 36 1 -0.000000144 0.000001188 -0.000002109 37 1 0.000000007 0.000000529 -0.000003086 38 1 -0.000000257 0.000001173 0.000001391 39 1 -0.000000430 0.000002235 0.000000610 40 1 0.000000204 -0.000001089 -0.000000254 41 1 -0.000000515 0.000002712 0.000000659 42 1 0.000000307 -0.000002252 0.000002816 43 1 0.000000583 -0.000002895 -0.000001689 44 1 -0.000000327 0.000000943 0.000004716 45 1 0.000000404 -0.000001980 -0.000001623 46 1 -0.000000242 0.000001382 -0.000000537 47 1 0.000000192 -0.000000999 -0.000001349 48 1 -0.000000436 0.000002372 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001281 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 0.000000019 Search for a local minimum. Step number 198 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 198 DE= 2.27D-11 DEPred=-3.54D-12 R=-6.43D+00 Trust test=-6.43D+00 RLast= 2.72D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 198 197 196 195 194 193 192 191 190 189 RFO step: Lambda=-3.43533335D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002064 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 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D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000137 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.655444D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572118 2 9 0 -3.568668 -1.110805 1.745509 3 9 0 -7.012475 -1.111377 -1.421993 4 8 0 -0.870879 0.268641 -1.268131 5 7 0 -2.116386 2.042196 0.709473 6 7 0 1.546306 -1.023601 0.239125 7 7 0 -1.807987 2.736019 -0.408223 8 7 0 -3.470240 3.763704 0.716483 9 7 0 8.641686 0.969498 -1.663932 10 6 0 -1.557701 -0.217209 -0.142853 11 6 0 -0.888936 -1.569572 0.262731 12 6 0 -1.426312 0.804075 1.011955 13 6 0 -3.036611 -0.461804 -0.473753 14 6 0 -0.805614 -2.526551 -0.929601 15 6 0 0.475067 -1.390088 0.874454 16 6 0 -3.968622 -0.892785 0.471564 17 6 0 -3.517897 -0.263979 -1.770260 18 6 0 2.648262 -0.974209 1.063727 19 6 0 -5.305124 -1.117980 0.185322 20 6 0 -4.850770 -0.476822 -2.109095 21 6 0 -3.108933 2.666761 1.363162 22 6 0 2.400799 -1.320534 2.369775 23 6 0 -5.723942 -0.900677 -1.119207 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650090 3.756353 -0.359951 26 6 0 5.123693 -0.597642 1.256104 27 6 0 4.007717 -0.131828 -0.833850 28 6 0 6.332098 -0.203607 0.705822 29 6 0 5.211397 0.263915 -1.395420 30 6 0 6.383520 0.231311 -0.627076 31 6 0 7.628239 0.638149 -1.199056 32 1 0 -1.532962 -2.012619 1.028635 33 1 0 -0.366518 1.026405 1.160745 34 1 0 -1.844487 0.412593 1.939199 35 1 0 -0.148427 -2.116414 -1.697683 36 1 0 -1.795874 -2.689925 -1.362446 37 1 0 -0.407190 -3.492152 -0.607348 38 1 0 -1.058948 1.225560 -1.330599 39 1 0 -2.811906 0.059124 -2.526912 40 1 0 -5.991244 -1.450709 0.954938 41 1 0 -5.211341 -0.319925 -3.119402 42 1 0 -3.524143 2.297191 2.290488 43 1 0 3.083840 -1.358030 3.206301 44 1 0 -2.663345 4.517497 -1.128019 45 1 0 5.106090 -0.938877 2.285911 46 1 0 3.096011 -0.108604 -1.420118 47 1 0 7.239272 -0.232750 1.299901 48 1 0 5.250666 0.599782 -2.426266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082412 3.622694 6.201602 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799547 7 N 5.939296 4.747275 6.551098 2.775890 1.351201 8 N 7.163222 4.982913 6.394289 4.786526 2.190105 9 N 9.353918 12.846972 15.793712 9.546557 11.068868 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678901 2.965562 6.387353 2.407070 1.449358 13 C 5.018247 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025496 4.303885 16 C 5.228882 1.352935 3.591432 3.737842 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976345 4.400749 5.650315 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965227 3.824598 6.104839 4.205183 1.342587 22 C 1.712817 6.005683 10.150417 5.144290 5.871074 23 C 7.495344 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633727 11.135702 5.195175 6.600198 25 C 7.080875 5.382005 6.622170 4.019268 2.089699 26 C 4.705557 8.721238 12.438758 6.561792 7.725691 27 C 4.975190 8.063069 11.079262 4.914232 6.679286 28 C 6.080284 9.996455 13.543606 7.483474 8.741883 29 C 6.293191 9.425754 12.301024 6.083610 7.828746 30 C 6.768108 10.318744 13.486563 7.282764 8.792842 31 C 8.193124 11.708972 14.746561 8.507428 10.028537 32 H 2.769297 2.339076 6.069834 3.304185 4.108988 33 H 3.283198 3.894019 7.443748 2.593844 2.073045 34 H 3.416200 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956296 6.942713 2.528822 5.192427 36 H 4.784365 3.910984 5.450530 3.101230 5.175765 37 H 3.818535 4.604529 7.068347 3.846455 5.940066 38 H 5.212957 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858822 40 H 6.935515 2.570878 2.609187 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871151 3.451583 6.129381 4.880430 2.132232 43 H 2.447696 6.815489 11.109344 6.189217 6.696121 44 H 8.014977 6.383930 7.119381 4.613604 3.130920 45 H 4.437185 8.693275 12.674302 7.057867 7.970954 46 H 4.904185 7.446043 10.158103 3.987685 6.027453 47 H 6.780323 10.852700 14.535920 8.521780 9.646363 48 H 7.116510 9.905073 12.422611 6.238930 8.135532 6 7 8 9 10 6 N 0.000000 7 N 5.079871 0.000000 8 N 6.950676 2.254814 0.000000 9 N 7.611734 10.672070 12.655936 0.000000 10 C 3.229711 2.975671 4.499326 10.380244 0.000000 11 C 2.495805 4.453420 5.942462 10.049460 1.562252 12 C 3.574091 2.427959 3.608926 10.418845 1.547212 13 C 4.671930 3.426351 4.411306 11.825724 1.535088 14 C 3.025939 5.382493 7.026887 10.100153 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521374 4.313999 4.689484 12.924717 2.578071 17 C 5.500982 3.711997 4.733751 12.222448 2.548138 18 C 1.377212 5.982523 7.746255 6.865803 4.440609 19 C 6.852291 5.237898 5.242116 14.222898 3.868109 20 C 6.836350 4.740657 5.279376 13.577053 3.844191 21 C 6.045948 2.198878 1.323639 12.252390 3.604398 22 C 2.314734 6.471999 7.940526 7.775841 4.816674 23 C 7.397072 5.391267 5.495943 14.497088 4.333354 24 C 2.453501 6.693219 8.587768 5.395767 5.548774 25 C 6.388787 1.323839 1.353296 11.703467 4.126699 26 C 3.743446 7.869655 9.652369 4.833095 6.836874 27 C 2.829325 6.498316 8.573129 4.834835 5.608801 28 C 4.877910 8.726023 10.574758 3.510855 7.935324 29 C 4.214538 7.507171 9.595806 3.512382 6.900804 30 C 5.071859 8.568678 10.553651 2.592162 7.968603 31 C 6.466815 9.698910 11.688226 1.163175 9.285942 32 H 3.329169 4.968880 6.100525 10.939213 2.143943 33 H 2.951407 2.731716 4.162122 9.440857 2.159829 34 H 4.055906 3.303033 3.920211 11.101915 2.194045 35 H 2.795994 5.288000 7.172059 9.316119 2.830288 36 H 4.063475 5.509224 6.983894 11.064580 2.767391 37 H 3.259817 6.386862 7.986380 10.144202 3.502097 38 H 3.782871 1.921801 4.055496 9.709737 1.934187 39 H 5.274207 3.558435 4.967588 11.522078 2.707975 40 H 7.583499 6.073429 5.796760 15.061159 4.731064 41 H 7.578961 5.317151 5.866981 13.988830 4.713754 42 H 6.398844 3.228127 2.151990 12.861089 4.013757 43 H 3.358569 7.331848 8.682587 7.747658 5.836284 44 H 7.091828 2.103190 2.149761 11.860828 4.960892 45 H 4.107137 8.280561 9.906100 5.634145 7.129223 46 H 2.447835 5.758907 7.916786 5.654755 4.827033 47 H 5.844703 9.673891 11.445771 3.492344 8.914512 48 H 4.843757 7.645953 9.794973 3.495262 7.227401 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530079 24 C 4.940442 5.564982 7.047596 5.331953 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171154 6.702760 8.342746 6.607169 4.731104 27 C 5.219847 5.814773 7.061239 5.376990 4.120817 28 C 7.362439 7.829564 9.446203 7.682292 5.978376 29 C 6.582188 7.081413 8.331013 6.648918 5.506439 30 C 7.544770 8.000498 9.446839 7.705905 6.308196 31 C 8.919256 9.322071 10.745929 9.012093 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358567 6.879908 8.610861 6.914368 4.862322 46 H 4.565765 5.215302 6.215256 4.616249 3.711686 47 H 8.302444 8.732140 10.430344 8.657505 6.875674 48 H 7.044964 7.512999 8.580107 6.978002 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309852 6.818476 4.531537 4.997267 22 C 6.660007 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803909 1.470274 9.269671 9.172503 25 C 4.903512 4.348003 7.244143 5.577245 5.081561 26 C 9.130871 9.162275 2.511289 10.496550 10.527539 27 C 8.118198 7.584800 2.481637 9.420202 8.956453 28 C 10.326406 10.156624 3.780552 11.684688 11.534944 29 C 9.439085 8.753271 3.761651 10.724067 10.114605 30 C 10.470790 9.979491 4.273669 11.794277 11.353726 31 C 11.816172 11.197163 5.702636 13.125258 12.561728 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539224 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800970 7.092643 4.389421 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790818 4.899515 7.948318 6.361012 5.539906 45 H 9.254425 9.554118 2.745160 10.622520 10.893513 46 H 7.355436 6.624992 2.668190 8.612512 7.985086 47 H 11.257827 11.186757 4.656492 12.624888 12.563834 48 H 9.778571 8.835391 4.629256 11.008897 10.163596 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072183 8.852157 0.000000 24 C 7.805599 2.539339 9.806887 0.000000 25 C 2.089705 7.664050 5.631427 7.930237 0.000000 26 C 8.856858 3.029355 11.108786 1.403346 9.055419 27 C 7.956486 3.776032 9.766153 1.402929 7.724566 28 C 9.889599 4.412638 12.213301 2.425530 9.874050 29 C 9.089078 4.958491 11.000646 2.426026 8.664428 30 C 9.999957 5.220288 12.170219 2.803608 9.700690 31 C 11.223507 6.625642 13.440800 4.232594 10.773642 32 H 4.948959 4.213325 4.838797 5.688319 6.037979 33 H 3.201965 3.824646 6.133011 4.641720 3.870379 34 H 2.648002 4.605602 5.111624 6.043723 4.137127 35 H 6.404071 4.865818 5.735767 4.895351 6.522058 36 H 6.152003 5.780724 4.323227 6.395746 6.579452 37 H 7.008177 4.632924 5.936800 5.357810 7.591617 38 H 3.679109 5.669675 5.131057 5.619081 3.143056 39 H 4.692619 7.283768 3.373841 7.427696 4.288521 40 H 5.042611 8.511468 2.162420 9.983786 6.325009 41 H 5.782196 9.438058 2.144950 9.846251 5.548929 42 H 1.081164 6.942561 5.166382 8.195493 3.149278 43 H 7.612263 1.080614 9.823249 2.949017 8.470716 44 H 3.135245 8.483085 6.222857 8.493052 1.081409 45 H 9.018797 2.733368 11.352792 2.164893 9.444792 46 H 7.345110 4.039231 8.860559 2.146571 7.005679 47 H 10.746930 5.073335 13.203906 3.408825 10.792012 48 H 9.408245 5.900116 11.153556 3.409494 8.755316 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809182 6.140468 8.076874 7.519643 8.393288 33 H 5.726172 4.945083 6.825785 6.182921 7.027908 34 H 7.074088 6.498806 8.292011 7.805593 8.620831 35 H 6.231113 4.685970 7.171671 5.872397 7.023129 36 H 7.688619 6.364349 8.747767 7.604480 8.716472 37 H 6.514699 5.552881 7.612946 6.804235 7.744566 38 H 6.945513 5.268810 7.798531 6.343989 7.541473 39 H 8.815684 7.029237 9.702185 8.105282 9.391213 40 H 11.151693 10.242969 12.388788 11.574251 12.588357 41 H 11.226536 9.500008 12.161284 10.580475 11.872504 42 H 9.177967 8.508262 10.291289 9.696896 10.532893 43 H 2.922749 4.322029 4.258670 5.322879 5.301762 44 H 9.616999 8.136696 10.323265 8.954107 10.023378 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344792 3.257870 0.000000 34 H 9.981586 2.609182 1.779648 0.000000 35 H 8.265155 3.059497 4.253879 4.743354 0.000000 36 H 9.995834 2.499027 4.713879 4.530876 1.776339 37 H 9.054150 2.476453 4.852337 4.878295 1.774386 38 H 8.708018 4.034412 2.593437 3.459706 3.483187 39 H 10.540166 4.309261 4.529279 4.583338 3.537613 40 H 13.946087 4.494158 6.149471 4.651480 6.451207 41 H 13.017698 5.796715 6.603375 6.120599 5.557136 42 H 11.802753 4.912386 3.586337 2.548795 6.839655 43 H 6.636525 5.146413 4.666348 5.387862 5.922141 44 H 10.998687 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841833 5.922649 7.089231 6.698176 46 H 4.598652 5.572168 4.465222 5.997097 3.825535 47 H 2.674798 8.955088 7.710569 9.129065 8.192179 48 H 2.675887 8.048515 6.678429 8.332678 6.087591 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421693 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418891 7.185356 4.509751 5.359437 4.681564 43 H 6.816084 5.593361 6.664915 8.344931 9.350635 44 H 7.263222 8.337615 3.667694 4.675047 7.143746 45 H 8.000862 6.729519 7.468041 9.319546 11.188579 46 H 5.531463 4.937754 4.364825 6.013036 9.487905 47 H 9.734458 8.528170 8.826475 10.758990 13.290936 48 H 7.849052 7.215520 6.434541 8.081306 11.917114 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818809 4.166165 9.291840 0.000000 45 H 11.664043 9.216999 2.261041 10.089156 0.000000 46 H 8.482000 7.961337 4.792178 7.392991 4.297025 47 H 13.211949 11.101034 4.708315 11.248176 2.453833 48 H 10.525203 10.105753 6.344603 8.925554 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796285609 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2594. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2594. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2422 913. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000485 -0.000002360 -0.000001623 2 9 0.000000326 -0.000001744 -0.000000352 3 9 -0.000000207 0.000001086 0.000000228 4 8 -0.000000256 0.000001139 0.000000494 5 7 0.000000031 -0.000000678 0.000002330 6 7 0.000000083 -0.000000162 -0.000001107 7 7 -0.000000209 0.000000312 0.000002905 8 7 -0.000000003 -0.000000787 0.000004190 9 7 -0.000000325 0.000001775 -0.000000462 10 6 -0.000000011 0.000000077 0.000000127 11 6 0.000000112 -0.000000289 -0.000001236 12 6 0.000000146 -0.000000988 0.000001065 13 6 -0.000000056 0.000000331 0.000000194 14 6 -0.000000074 0.000000837 -0.000002110 15 6 0.000000183 -0.000000852 -0.000001313 16 6 0.000000118 -0.000000577 -0.000000095 17 6 -0.000000284 0.000001514 0.000000427 18 6 0.000000259 -0.000000932 -0.000001290 19 6 0.000000050 -0.000000350 -0.000000079 20 6 -0.000000334 0.000001785 0.000000447 21 6 0.000000149 -0.000001461 0.000003130 22 6 0.000000448 -0.000002133 -0.000001560 23 6 -0.000000160 0.000000831 0.000000228 24 6 0.000000118 -0.000000364 -0.000001099 25 6 -0.000000079 0.000000231 0.000003917 26 6 0.000000108 -0.000001053 -0.000001343 27 6 -0.000000191 0.000000841 -0.000000589 28 6 0.000000115 -0.000000542 -0.000001017 29 6 -0.000000395 0.000001453 -0.000000642 30 6 -0.000000176 0.000000728 -0.000000732 31 6 0.000000057 0.000001430 -0.000000727 32 1 0.000000218 -0.000001025 -0.000001527 33 1 0.000000163 -0.000001101 0.000001098 34 1 0.000000321 -0.000001883 0.000000767 35 1 -0.000000225 0.000001545 -0.000001846 36 1 -0.000000151 0.000001185 -0.000002113 37 1 0.000000011 0.000000527 -0.000003083 38 1 -0.000000247 0.000001156 0.000001422 39 1 -0.000000428 0.000002231 0.000000604 40 1 0.000000206 -0.000001083 -0.000000264 41 1 -0.000000510 0.000002709 0.000000662 42 1 0.000000313 -0.000002253 0.000002792 43 1 0.000000569 -0.000002893 -0.000001698 44 1 -0.000000332 0.000000960 0.000004702 45 1 0.000000422 -0.000001998 -0.000001679 46 1 -0.000000231 0.000001419 -0.000000532 47 1 0.000000273 -0.000001020 -0.000001355 48 1 -0.000000404 0.000002428 -0.000000258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004702 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000299 RMS 0.000000041 Search for a local minimum. Step number 199 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 199 DE= 1.05D-11 DEPred=-2.66D-12 R=-3.94D+00 Trust test=-3.94D+00 RLast= 6.89D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 199 198 197 196 195 194 193 192 191 190 RFO step: Lambda=-3.27471309D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.20303 0.79697 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001639 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 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-3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13751 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000109 0.000006 NO RMS Displacement 0.000016 0.000004 NO Predicted change in Energy=-1.437637D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720582 2.572122 2 9 0 -3.568668 -1.110801 1.745512 3 9 0 -7.012475 -1.111380 -1.421991 4 8 0 -0.870879 0.268636 -1.268133 5 7 0 -2.116384 2.042198 0.709466 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807984 2.736016 -0.408233 8 7 0 -3.470235 3.763708 0.716471 9 7 0 8.641682 0.969508 -1.663929 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888937 -1.569573 0.262735 12 6 0 -1.426312 0.804077 1.011951 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805616 -2.526556 -0.929594 15 6 0 0.475067 -1.390088 0.874457 16 6 0 -3.968622 -0.892784 0.471566 17 6 0 -3.517897 -0.263985 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117979 0.185325 20 6 0 -4.850770 -0.476828 -2.109094 21 6 0 -3.108930 2.666766 1.363153 22 6 0 2.400799 -1.320533 2.369777 23 6 0 -5.723942 -0.900680 -1.119205 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650085 3.756352 -0.359963 26 6 0 5.123698 -0.597671 1.256095 27 6 0 4.007709 -0.131797 -0.833839 28 6 0 6.332101 -0.203633 0.705814 29 6 0 5.211389 0.263948 -1.395409 30 6 0 6.383517 0.231316 -0.627075 31 6 0 7.628236 0.638157 -1.199054 32 1 0 -1.532963 -2.012618 1.028641 33 1 0 -0.366517 1.026406 1.160741 34 1 0 -1.844486 0.412598 1.939197 35 1 0 -0.148428 -2.116421 -1.697677 36 1 0 -1.795876 -2.689931 -1.362438 37 1 0 -0.407191 -3.492156 -0.607338 38 1 0 -1.058947 1.225555 -1.330603 39 1 0 -2.811905 0.059115 -2.526912 40 1 0 -5.991245 -1.450706 0.954941 41 1 0 -5.211341 -0.319934 -3.119401 42 1 0 -3.524141 2.297199 2.290480 43 1 0 3.083841 -1.358026 3.206303 44 1 0 -2.663339 4.517494 -1.128034 45 1 0 5.106099 -0.938932 2.285894 46 1 0 3.096000 -0.108552 -1.420100 47 1 0 7.239280 -0.232799 1.299885 48 1 0 5.250654 0.599840 -2.426248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082414 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128017 4.799545 7 N 5.939299 4.747276 6.551099 2.775889 1.351201 8 N 7.163225 4.982915 6.394292 4.786526 2.190105 9 N 9.353917 12.846970 15.793710 9.546554 11.068859 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914636 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965230 3.824600 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144290 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135701 5.195174 6.600196 25 C 7.080878 5.382007 6.622173 4.019268 2.089699 26 C 4.705557 8.721242 12.438759 6.561796 7.725703 27 C 4.975189 8.063064 11.079259 4.914223 6.679263 28 C 6.080284 9.996458 13.543607 7.483477 8.741892 29 C 6.293190 9.425748 12.301020 6.083602 7.828724 30 C 6.768107 10.318742 13.486562 7.282762 8.792835 31 C 8.193124 11.708970 14.746559 8.507425 10.028529 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283200 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956295 6.942712 2.528822 5.192427 36 H 4.784364 3.910984 5.450530 3.101230 5.175766 37 H 3.818533 4.604530 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858822 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460645 42 H 5.871154 3.451584 6.129382 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189217 6.696122 44 H 8.014979 6.383932 7.119384 4.613604 3.130920 45 H 4.437184 8.693282 12.674304 7.057875 7.970980 46 H 4.904184 7.446033 10.158097 3.987668 6.027414 47 H 6.780323 10.852706 14.535922 8.521786 9.646380 48 H 7.116509 9.905065 12.422606 6.238917 8.135499 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672059 12.655924 0.000000 10 C 3.229710 2.975672 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418839 1.547212 13 C 4.671929 3.426352 4.411307 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100156 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.314000 4.689486 12.924715 2.578071 17 C 5.500981 3.711998 4.733752 12.222445 2.548138 18 C 1.377212 5.982522 7.746254 6.865803 4.440609 19 C 6.852291 5.237899 5.242118 14.222896 3.868109 20 C 6.836349 4.740658 5.279378 13.577051 3.844191 21 C 6.045946 2.198878 1.323639 12.252380 3.604398 22 C 2.314734 6.472000 7.940527 7.775841 4.816674 23 C 7.397072 5.391268 5.495945 14.497086 4.333354 24 C 2.453501 6.693216 8.587764 5.395767 5.548773 25 C 6.388784 1.323839 1.353296 11.703454 4.126699 26 C 3.743445 7.869668 9.652383 4.833095 6.836878 27 C 2.829326 6.498291 8.573102 4.834835 5.608793 28 C 4.877909 8.726032 10.574768 3.510855 7.935326 29 C 4.214539 7.507146 9.595778 3.512382 6.900797 30 C 5.071859 8.568670 10.553641 2.592162 7.968601 31 C 6.466815 9.698900 11.688215 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440851 2.159829 34 H 4.055905 3.303034 3.920211 11.101910 2.194045 35 H 2.795995 5.288000 7.172059 9.316122 2.830288 36 H 4.063476 5.509225 6.983895 11.064583 2.767392 37 H 3.259818 6.386861 7.986380 10.144207 3.502097 38 H 3.782869 1.921801 4.055495 9.709731 1.934187 39 H 5.274206 3.558435 4.967589 11.522076 2.707974 40 H 7.583499 6.073430 5.796763 15.061157 4.731064 41 H 7.578960 5.317152 5.866983 13.988828 4.713754 42 H 6.398842 3.228127 2.151990 12.861080 4.013758 43 H 3.358569 7.331848 8.682588 7.747656 5.836284 44 H 7.091825 2.103190 2.149761 11.860814 4.960892 45 H 4.107135 8.280586 9.906131 5.634145 7.129230 46 H 2.447838 5.758863 7.916740 5.654756 4.827018 47 H 5.844702 9.673909 11.445792 3.492344 8.914517 48 H 4.843758 7.645914 9.794930 3.495262 7.227390 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940441 5.564981 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171153 6.702770 8.342749 6.607162 4.731103 27 C 5.219848 5.814756 7.061233 5.377001 4.120817 28 C 7.362439 7.829570 9.446205 7.682287 5.978375 29 C 6.582189 7.081398 8.331007 6.648928 5.506440 30 C 7.544770 8.000493 9.446838 7.705908 6.308196 31 C 8.919256 9.322066 10.745927 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358564 6.879927 8.610866 6.914353 4.862320 46 H 4.565768 5.215273 6.215245 4.616269 3.711687 47 H 8.302442 8.732153 10.430348 8.657496 6.875674 48 H 7.044966 7.512975 8.580098 6.978017 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309852 6.818476 4.531539 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903514 4.348005 7.244142 5.577247 5.081563 26 C 9.130874 9.162277 2.511289 10.496552 10.527540 27 C 8.118192 7.584794 2.481637 9.420198 8.956449 28 C 10.326408 10.156626 3.780552 11.684689 11.534945 29 C 9.439080 8.753266 3.761651 10.724062 10.114600 30 C 10.470788 9.979489 4.273669 11.794276 11.353724 31 C 11.816170 11.197161 5.702636 13.125256 12.561726 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749788 34 H 2.893081 4.125304 4.782725 4.170701 5.120300 35 H 4.560349 3.845791 4.092857 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092643 4.389422 5.367627 43 H 7.578421 8.339427 2.219836 8.919567 9.591037 44 H 5.790820 4.899517 7.948316 6.361014 5.539908 45 H 9.254431 9.554122 2.745159 10.622525 10.893516 46 H 7.355427 6.624983 2.668190 8.612504 7.985079 47 H 11.257831 11.186761 4.656492 12.624891 12.563836 48 H 9.778563 8.835383 4.629256 11.008891 10.163590 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631430 7.930233 0.000000 26 C 8.856871 3.029355 11.108787 1.403345 9.055433 27 C 7.956462 3.776031 9.766149 1.402929 7.724538 28 C 9.889609 4.412638 12.213303 2.425529 9.874059 29 C 9.089055 4.958490 11.000642 2.426026 8.664399 30 C 9.999949 5.220288 12.170217 2.803607 9.700681 31 C 11.223498 6.625641 13.440799 4.232594 10.773630 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641717 3.870379 34 H 2.648002 4.605604 5.111624 6.043722 4.137127 35 H 6.404071 4.865818 5.735766 4.895352 6.522058 36 H 6.152004 5.780723 4.323226 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679109 5.669675 5.131057 5.619079 3.143056 39 H 4.692619 7.283769 3.373841 7.427695 4.288522 40 H 5.042613 8.511469 2.162420 9.983786 6.325012 41 H 5.782196 9.438059 2.144950 9.846250 5.548931 42 H 1.081164 6.942563 5.166383 8.195490 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470716 44 H 3.135245 8.483085 6.222860 8.493048 1.081409 45 H 9.018826 2.733369 11.352795 2.164893 9.444822 46 H 7.345069 4.039229 8.860552 2.146571 7.005631 47 H 10.746950 5.073335 13.203908 3.408825 10.792032 48 H 9.408208 5.900115 11.153550 3.409494 8.755272 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393289 33 H 5.726184 4.945063 6.825793 6.182903 7.027903 34 H 7.074098 6.498791 8.292018 7.805580 8.620827 35 H 6.231106 4.685982 7.171666 5.872407 7.023131 36 H 7.688612 6.364359 8.747763 7.604489 8.716474 37 H 6.514688 5.552897 7.612937 6.804250 7.744570 38 H 6.945520 5.268793 7.798536 6.343973 7.541468 39 H 8.815686 7.029231 9.702186 8.105277 9.391211 40 H 11.151695 10.242965 12.388790 11.574247 12.588356 41 H 11.226537 9.500004 12.161285 10.580471 11.872502 42 H 9.177981 8.508241 10.291299 9.696874 10.532886 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617012 8.136667 10.323274 8.954077 10.023367 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344786 3.257869 0.000000 34 H 9.981581 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253879 4.743353 0.000000 36 H 9.995836 2.499026 4.713879 4.530876 1.776339 37 H 9.054154 2.476453 4.852336 4.878295 1.774386 38 H 8.708013 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309261 4.529279 4.583337 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120598 5.557135 42 H 11.802745 4.912387 3.586336 2.548796 6.839655 43 H 6.636524 5.146414 4.666349 5.387864 5.922140 44 H 10.998674 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841829 5.922673 7.089251 6.698162 46 H 4.598652 5.572171 4.465187 5.997072 3.825559 47 H 2.674798 8.955086 7.710584 9.129078 8.192170 48 H 2.675887 8.048518 6.678403 8.332657 6.087608 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698824 2.421694 0.000000 40 H 4.950459 6.147348 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359437 4.681565 43 H 6.816084 5.593360 6.664915 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675048 7.143749 45 H 8.000848 6.729496 7.468055 9.319549 11.188583 46 H 5.531481 4.937784 4.364794 6.013027 9.487898 47 H 9.734449 8.528155 8.826484 10.758993 13.290939 48 H 7.849067 7.215544 6.434517 8.081298 11.917108 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606893 0.000000 44 H 5.818811 4.166165 9.291840 0.000000 45 H 11.664045 9.217028 2.261045 10.089185 0.000000 46 H 8.481993 7.961301 4.792175 7.392942 4.297025 47 H 13.211951 11.101054 4.708316 11.248197 2.453833 48 H 10.525197 10.105720 6.344600 8.925506 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797217940 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 438. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1278 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1489. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000487 -0.000002383 -0.000001634 2 9 0.000000327 -0.000001745 -0.000000349 3 9 -0.000000205 0.000001083 0.000000228 4 8 -0.000000216 0.000001119 0.000000476 5 7 0.000000008 -0.000000725 0.000002377 6 7 0.000000061 -0.000000196 -0.000001134 7 7 -0.000000110 0.000000310 0.000002864 8 7 0.000000022 -0.000000848 0.000004191 9 7 -0.000000322 0.000001780 -0.000000462 10 6 -0.000000021 0.000000058 0.000000134 11 6 0.000000090 -0.000000294 -0.000001231 12 6 0.000000153 -0.000001020 0.000001063 13 6 -0.000000064 0.000000332 0.000000163 14 6 -0.000000076 0.000000820 -0.000002126 15 6 0.000000207 -0.000000807 -0.000001284 16 6 0.000000105 -0.000000576 -0.000000076 17 6 -0.000000286 0.000001513 0.000000429 18 6 0.000000195 -0.000000926 -0.000001273 19 6 0.000000068 -0.000000354 -0.000000061 20 6 -0.000000335 0.000001788 0.000000451 21 6 0.000000120 -0.000001342 0.000003073 22 6 0.000000433 -0.000002144 -0.000001522 23 6 -0.000000160 0.000000842 0.000000209 24 6 0.000000120 -0.000000360 -0.000001090 25 6 -0.000000189 0.000000246 0.000004009 26 6 0.000000231 -0.000001027 -0.000001315 27 6 -0.000000142 0.000000876 -0.000000729 28 6 0.000000115 -0.000000479 -0.000001161 29 6 -0.000000232 0.000001432 -0.000000551 30 6 -0.000000113 0.000000760 -0.000000782 31 6 -0.000000192 0.000001335 -0.000000617 32 1 0.000000233 -0.000001019 -0.000001522 33 1 0.000000174 -0.000001103 0.000001095 34 1 0.000000312 -0.000001872 0.000000774 35 1 -0.000000222 0.000001548 -0.000001849 36 1 -0.000000144 0.000001189 -0.000002107 37 1 0.000000005 0.000000533 -0.000003083 38 1 -0.000000265 0.000001190 0.000001398 39 1 -0.000000424 0.000002236 0.000000607 40 1 0.000000206 -0.000001087 -0.000000259 41 1 -0.000000513 0.000002711 0.000000658 42 1 0.000000328 -0.000002241 0.000002776 43 1 0.000000581 -0.000002895 -0.000001693 44 1 -0.000000323 0.000000945 0.000004708 45 1 0.000000410 -0.000001979 -0.000001649 46 1 -0.000000240 0.000001390 -0.000000536 47 1 0.000000231 -0.000001002 -0.000001342 48 1 -0.000000427 0.000002389 -0.000000244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001281 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 0.000000008 Search for a local minimum. Step number 200 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 200 DE= -2.18D-11 DEPred=-1.44D-11 R= 1.52D+00 Trust test= 1.52D+00 RLast= 5.49D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 200 199 198 197 196 195 194 193 192 191 RFO step: Lambda=-4.18979195D-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= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 -0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 D5 -2.79782 0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 0.00000 0.00000 0.00000 0.00000 1.09985 D12 -3.12375 -0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 -0.00000 0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 0.00000 0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 -0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00695 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 -0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98202 -0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 -0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 0.00000 0.00000 2.16436 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 -0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93529 -0.00000 0.00000 -0.00000 -0.00000 1.93529 D64 -1.23684 -0.00000 0.00000 -0.00000 -0.00000 -1.23684 D65 -2.16756 -0.00000 0.00000 -0.00000 -0.00000 -2.16756 D66 0.94349 -0.00000 0.00000 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-0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13585 -0.00000 0.00000 -0.00000 -0.00000 -3.13585 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05100 -0.00000 0.00000 -0.00001 -0.00001 -3.05101 D90 0.09119 -0.00000 0.00000 -0.00001 -0.00001 0.09118 D91 0.09484 -0.00000 0.00000 -0.00001 -0.00001 0.09483 D92 -3.04615 -0.00000 0.00000 -0.00001 -0.00001 -3.04616 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01184 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13035 0.00000 0.00000 -0.00000 -0.00000 -3.13035 D105 3.13763 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00198 0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.842987D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572120 2 9 0 -3.568668 -1.110802 1.745511 3 9 0 -7.012475 -1.111379 -1.421991 4 8 0 -0.870879 0.268637 -1.268133 5 7 0 -2.116384 2.042197 0.709468 6 7 0 1.546305 -1.023602 0.239127 7 7 0 -1.807985 2.736017 -0.408230 8 7 0 -3.470237 3.763706 0.716475 9 7 0 8.641684 0.969504 -1.663930 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888936 -1.569573 0.262733 12 6 0 -1.426312 0.804076 1.011952 13 6 0 -3.036611 -0.461805 -0.473752 14 6 0 -0.805615 -2.526555 -0.929597 15 6 0 0.475067 -1.390088 0.874456 16 6 0 -3.968622 -0.892784 0.471565 17 6 0 -3.517897 -0.263983 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305124 -1.117979 0.185325 20 6 0 -4.850770 -0.476826 -2.109094 21 6 0 -3.108931 2.666764 1.363156 22 6 0 2.400799 -1.320533 2.369776 23 6 0 -5.723942 -0.900679 -1.119205 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650087 3.756353 -0.359959 26 6 0 5.123696 -0.597662 1.256098 27 6 0 4.007712 -0.131807 -0.833842 28 6 0 6.332100 -0.203625 0.705817 29 6 0 5.211392 0.263937 -1.395412 30 6 0 6.383519 0.231315 -0.627075 31 6 0 7.628238 0.638154 -1.199054 32 1 0 -1.532962 -2.012618 1.028638 33 1 0 -0.366517 1.026406 1.160742 34 1 0 -1.844486 0.412596 1.939197 35 1 0 -0.148428 -2.116419 -1.697679 36 1 0 -1.795875 -2.689929 -1.362441 37 1 0 -0.407191 -3.492155 -0.607341 38 1 0 -1.058947 1.225557 -1.330602 39 1 0 -2.811906 0.059117 -2.526912 40 1 0 -5.991244 -1.450706 0.954941 41 1 0 -5.211341 -0.319931 -3.119401 42 1 0 -3.524141 2.297196 2.290483 43 1 0 3.083840 -1.358027 3.206302 44 1 0 -2.663342 4.517495 -1.128029 45 1 0 5.106096 -0.938915 2.285899 46 1 0 3.096004 -0.108569 -1.420106 47 1 0 7.239277 -0.232783 1.299890 48 1 0 5.250658 0.599821 -2.426253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082413 3.622694 6.201602 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799546 7 N 5.939298 4.747275 6.551098 2.775890 1.351201 8 N 7.163224 4.982914 6.394290 4.786526 2.190105 9 N 9.353918 12.846970 15.793711 9.546556 11.068863 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678903 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965229 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150417 5.144291 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195175 6.600197 25 C 7.080877 5.382006 6.622171 4.019268 2.089699 26 C 4.705557 8.721240 12.438759 6.561795 7.725699 27 C 4.975190 8.063065 11.079260 4.914226 6.679271 28 C 6.080284 9.996457 13.543607 7.483477 8.741889 29 C 6.293190 9.425750 12.301022 6.083605 7.828732 30 C 6.768108 10.318743 13.486563 7.282763 8.792837 31 C 8.193124 11.708971 14.746560 8.507426 10.028532 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283200 3.894019 7.443749 2.593844 2.073045 34 H 3.416202 2.308909 6.350449 3.354937 2.059554 35 H 4.380743 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450530 3.101230 5.175765 37 H 3.818534 4.604530 7.068347 3.846455 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871152 3.451583 6.129382 4.880430 2.132232 43 H 2.447696 6.815489 11.109344 6.189218 6.696122 44 H 8.014979 6.383931 7.119382 4.613604 3.130920 45 H 4.437184 8.693279 12.674304 7.057873 7.970972 46 H 4.904184 7.446036 10.158099 3.987674 6.027426 47 H 6.780323 10.852704 14.535922 8.521784 9.646375 48 H 7.116510 9.905068 12.422608 6.238922 8.135509 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672064 12.655928 0.000000 10 C 3.229711 2.975672 4.499326 10.380242 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574090 2.427959 3.608926 10.418841 1.547212 13 C 4.671930 3.426351 4.411306 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100155 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689485 12.924715 2.578071 17 C 5.500982 3.711998 4.733752 12.222447 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242117 14.222897 3.868109 20 C 6.836349 4.740658 5.279378 13.577052 3.844191 21 C 6.045946 2.198878 1.323639 12.252383 3.604398 22 C 2.314734 6.472000 7.940526 7.775841 4.816674 23 C 7.397072 5.391267 5.495944 14.497087 4.333354 24 C 2.453501 6.693217 8.587765 5.395767 5.548773 25 C 6.388785 1.323839 1.353296 11.703460 4.126699 26 C 3.743445 7.869664 9.652379 4.833095 6.836876 27 C 2.829326 6.498300 8.573111 4.834835 5.608795 28 C 4.877909 8.726030 10.574765 3.510855 7.935326 29 C 4.214539 7.507155 9.595787 3.512382 6.900799 30 C 5.071859 8.568673 10.553645 2.592162 7.968602 31 C 6.466815 9.698904 11.688219 1.163175 9.285940 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951406 2.731716 4.162122 9.440852 2.159829 34 H 4.055905 3.303034 3.920211 11.101911 2.194045 35 H 2.795995 5.288000 7.172059 9.316121 2.830288 36 H 4.063476 5.509224 6.983895 11.064582 2.767392 37 H 3.259817 6.386861 7.986380 10.144206 3.502097 38 H 3.782870 1.921801 4.055496 9.709733 1.934187 39 H 5.274207 3.558435 4.967589 11.522077 2.707974 40 H 7.583499 6.073429 5.796761 15.061158 4.731064 41 H 7.578961 5.317152 5.866983 13.988829 4.713754 42 H 6.398842 3.228127 2.151990 12.861082 4.013757 43 H 3.358569 7.331849 8.682587 7.747657 5.836284 44 H 7.091826 2.103190 2.149762 11.860820 4.960892 45 H 4.107136 8.280579 9.906121 5.634145 7.129228 46 H 2.447837 5.758878 7.916755 5.654756 4.827023 47 H 5.844702 9.673904 11.445785 3.492344 8.914515 48 H 4.843758 7.645927 9.794944 3.495262 7.227394 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564981 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702767 8.342748 6.607164 4.731104 27 C 5.219848 5.814761 7.061235 5.376998 4.120817 28 C 7.362439 7.829568 9.446205 7.682289 5.978375 29 C 6.582189 7.081403 8.331009 6.648925 5.506440 30 C 7.544770 8.000494 9.446838 7.705907 6.308196 31 C 8.919256 9.322067 10.745928 9.012095 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358565 6.879921 8.610864 6.914358 4.862321 46 H 4.565767 5.215282 6.215249 4.616263 3.711687 47 H 8.302443 8.732149 10.430347 8.657499 6.875674 48 H 7.044966 7.512982 8.580101 6.978012 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309852 6.818476 4.531538 4.997267 22 C 6.660007 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269671 9.172503 25 C 4.903513 4.348004 7.244143 5.577245 5.081563 26 C 9.130873 9.162277 2.511289 10.496551 10.527540 27 C 8.118194 7.584796 2.481637 9.420199 8.956451 28 C 10.326408 10.156626 3.780552 11.684689 11.534945 29 C 9.439082 8.753268 3.761651 10.724064 10.114602 30 C 10.470789 9.979490 4.273669 11.794277 11.353725 31 C 11.816171 11.197162 5.702636 13.125257 12.561727 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800970 7.092642 4.389421 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790818 4.899516 7.948318 6.361013 5.539907 45 H 9.254429 9.554121 2.745160 10.622523 10.893515 46 H 7.355430 6.624986 2.668190 8.612507 7.985082 47 H 11.257830 11.186760 4.656492 12.624890 12.563836 48 H 9.778566 8.835386 4.629256 11.008893 10.163592 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631428 7.930234 0.000000 26 C 8.856867 3.029355 11.108787 1.403345 9.055429 27 C 7.956470 3.776031 9.766150 1.402929 7.724548 28 C 9.889606 4.412638 12.213302 2.425529 9.874057 29 C 9.089062 4.958490 11.000644 2.426026 8.664409 30 C 9.999952 5.220288 12.170218 2.803608 9.700684 31 C 11.223501 6.625641 13.440800 4.232594 10.773635 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824647 6.133011 4.641718 3.870379 34 H 2.648002 4.605603 5.111624 6.043721 4.137127 35 H 6.404071 4.865818 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395746 6.579452 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679109 5.669675 5.131057 5.619080 3.143056 39 H 4.692619 7.283769 3.373841 7.427696 4.288522 40 H 5.042611 8.511468 2.162420 9.983786 6.325010 41 H 5.782196 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942562 5.166382 8.195491 3.149278 43 H 7.612263 1.080614 9.823249 2.949017 8.470716 44 H 3.135245 8.483086 6.222858 8.493050 1.081409 45 H 9.018816 2.733368 11.352794 2.164893 9.444813 46 H 7.345082 4.039230 8.860555 2.146571 7.005647 47 H 10.746944 5.073335 13.203908 3.408825 10.792027 48 H 9.408220 5.900115 11.153553 3.409494 8.755287 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076873 7.519644 8.393288 33 H 5.726180 4.945069 6.825790 6.182908 7.027904 34 H 7.074094 6.498795 8.292015 7.805583 8.620828 35 H 6.231108 4.685978 7.171667 5.872404 7.023131 36 H 7.688614 6.364356 8.747764 7.604486 8.716473 37 H 6.514692 5.552892 7.612940 6.804246 7.744569 38 H 6.945518 5.268799 7.798535 6.343979 7.541470 39 H 8.815685 7.029234 9.702186 8.105279 9.391212 40 H 11.151694 10.242967 12.388789 11.574248 12.588357 41 H 11.226537 9.500006 12.161285 10.580473 11.872503 42 H 9.177976 8.508247 10.291295 9.696881 10.532888 43 H 2.922749 4.322028 4.258670 5.322878 5.301761 44 H 9.617009 8.136677 10.323272 8.954088 10.023372 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344788 3.257870 0.000000 34 H 9.981582 2.609182 1.779648 0.000000 35 H 8.265157 3.059497 4.253879 4.743353 0.000000 36 H 9.995836 2.499026 4.713879 4.530876 1.776339 37 H 9.054153 2.476453 4.852336 4.878295 1.774386 38 H 8.708015 4.034412 2.593437 3.459705 3.483187 39 H 10.540166 4.309261 4.529279 4.583338 3.537613 40 H 13.946086 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603375 6.120599 5.557135 42 H 11.802747 4.912387 3.586336 2.548795 6.839655 43 H 6.636524 5.146414 4.666348 5.387862 5.922141 44 H 10.998679 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841830 5.922665 7.089244 6.698167 46 H 4.598652 5.572170 4.465198 5.997080 3.825551 47 H 2.674798 8.955087 7.710579 9.129073 8.192173 48 H 2.675887 8.048517 6.678411 8.332663 6.087603 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681564 43 H 6.816084 5.593360 6.664915 8.344931 9.350635 44 H 7.263223 8.337615 3.667694 4.675048 7.143747 45 H 8.000853 6.729503 7.468051 9.319548 11.188581 46 H 5.531476 4.937774 4.364805 6.013030 9.487900 47 H 9.734452 8.528160 8.826482 10.758992 13.290938 48 H 7.849063 7.215537 6.434526 8.081302 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818810 4.166165 9.291841 0.000000 45 H 11.664044 9.217018 2.261043 10.089177 0.000000 46 H 8.481996 7.961312 4.792176 7.392959 4.297025 47 H 13.211951 11.101047 4.708316 11.248192 2.453833 48 H 10.525200 10.105730 6.344601 8.925523 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796906134 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3437. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3437. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2331 1776. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.50D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000495 -0.000002373 -0.000001618 2 9 0.000000325 -0.000001745 -0.000000346 3 9 -0.000000206 0.000001085 0.000000228 4 8 -0.000000205 0.000001099 0.000000479 5 7 -0.000000031 -0.000000830 0.000002540 6 7 0.000000057 -0.000000186 -0.000001139 7 7 -0.000000037 0.000000337 0.000002725 8 7 0.000000131 -0.000000971 0.000004176 9 7 -0.000000353 0.000001773 -0.000000448 10 6 -0.000000020 0.000000049 0.000000114 11 6 0.000000084 -0.000000298 -0.000001242 12 6 0.000000183 -0.000001066 0.000001042 13 6 -0.000000061 0.000000340 0.000000185 14 6 -0.000000078 0.000000827 -0.000002120 15 6 0.000000232 -0.000000806 -0.000001301 16 6 0.000000105 -0.000000581 -0.000000073 17 6 -0.000000301 0.000001513 0.000000410 18 6 0.000000151 -0.000000938 -0.000001280 19 6 0.000000061 -0.000000351 -0.000000067 20 6 -0.000000331 0.000001787 0.000000453 21 6 0.000000041 -0.000001177 0.000003008 22 6 0.000000427 -0.000002153 -0.000001503 23 6 -0.000000159 0.000000839 0.000000211 24 6 0.000000117 -0.000000364 -0.000001091 25 6 -0.000000323 0.000000353 0.000004091 26 6 0.000000269 -0.000001035 -0.000001307 27 6 -0.000000141 0.000000896 -0.000000747 28 6 0.000000130 -0.000000480 -0.000001192 29 6 -0.000000211 0.000001448 -0.000000541 30 6 -0.000000151 0.000000745 -0.000000758 31 6 -0.000000145 0.000001351 -0.000000636 32 1 0.000000224 -0.000001020 -0.000001518 33 1 0.000000192 -0.000001090 0.000001096 34 1 0.000000304 -0.000001873 0.000000781 35 1 -0.000000220 0.000001549 -0.000001850 36 1 -0.000000146 0.000001188 -0.000002108 37 1 0.000000007 0.000000532 -0.000003083 38 1 -0.000000270 0.000001203 0.000001408 39 1 -0.000000422 0.000002237 0.000000607 40 1 0.000000206 -0.000001086 -0.000000259 41 1 -0.000000512 0.000002710 0.000000661 42 1 0.000000349 -0.000002258 0.000002761 43 1 0.000000583 -0.000002893 -0.000001692 44 1 -0.000000305 0.000000921 0.000004709 45 1 0.000000408 -0.000001994 -0.000001648 46 1 -0.000000251 0.000001400 -0.000000532 47 1 0.000000227 -0.000001013 -0.000001351 48 1 -0.000000430 0.000002400 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004709 RMS 0.000001283 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 0.000000025 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 Trust test= 0.00D+00 RLast= 1.76D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 201 200 199 198 197 196 195 194 193 192 RFO step: Lambda=-8.88723753D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004001 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 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-0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000265 0.000006 NO RMS Displacement 0.000040 0.000004 NO Predicted change in Energy=-9.765296D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720578 2.572129 2 9 0 -3.568669 -1.110789 1.745518 3 9 0 -7.012476 -1.111386 -1.421984 4 8 0 -0.870878 0.268623 -1.268137 5 7 0 -2.116379 2.042200 0.709450 6 7 0 1.546303 -1.023603 0.239133 7 7 0 -1.807977 2.736011 -0.408253 8 7 0 -3.470226 3.763714 0.716445 9 7 0 8.641675 0.969529 -1.663924 10 6 0 -1.557701 -0.217215 -0.142853 11 6 0 -0.888938 -1.569576 0.262743 12 6 0 -1.426309 0.804080 1.011944 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805618 -2.526566 -0.929579 15 6 0 0.475066 -1.390089 0.874464 16 6 0 -3.968623 -0.892780 0.471570 17 6 0 -3.517896 -0.263998 -1.770260 18 6 0 2.648260 -0.974211 1.063732 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850770 -0.476841 -2.109092 21 6 0 -3.108924 2.666775 1.363133 22 6 0 2.400800 -1.320530 2.369782 23 6 0 -5.723943 -0.900685 -1.119200 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650076 3.756350 -0.359989 26 6 0 5.123707 -0.597733 1.256077 27 6 0 4.007695 -0.131733 -0.833816 28 6 0 6.332110 -0.203689 0.705796 29 6 0 5.211373 0.264019 -1.395385 30 6 0 6.383513 0.231327 -0.627071 31 6 0 7.628230 0.638173 -1.199049 32 1 0 -1.532965 -2.012615 1.028652 33 1 0 -0.366514 1.026409 1.160732 34 1 0 -1.844484 0.412608 1.939192 35 1 0 -0.148430 -2.116437 -1.697665 36 1 0 -1.795878 -2.689943 -1.362422 37 1 0 -0.407194 -3.492165 -0.607317 38 1 0 -1.058943 1.225542 -1.330612 39 1 0 -2.811905 0.059097 -2.526914 40 1 0 -5.991246 -1.450696 0.954950 41 1 0 -5.211341 -0.319954 -3.119401 42 1 0 -3.524135 2.297214 2.290463 43 1 0 3.083842 -1.358016 3.206308 44 1 0 -2.663328 4.517487 -1.128065 45 1 0 5.106118 -0.939051 2.285857 46 1 0 3.095976 -0.108442 -1.420062 47 1 0 7.239297 -0.232903 1.299851 48 1 0 5.250628 0.599962 -2.426208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622696 6.201604 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799540 7 N 5.939303 4.747277 6.551101 2.775889 1.351201 8 N 7.163230 4.982917 6.394295 4.786526 2.190105 9 N 9.353916 12.846965 15.793707 9.546548 11.068841 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478722 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400748 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824601 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144292 5.871079 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633726 11.135700 5.195172 6.600190 25 C 7.080883 5.382009 6.622177 4.019268 2.089699 26 C 4.705557 8.721249 12.438762 6.561805 7.725729 27 C 4.975188 8.063052 11.079252 4.914203 6.679216 28 C 6.080284 9.996463 13.543609 7.483484 8.741910 29 C 6.293189 9.425736 12.301014 6.083584 7.828679 30 C 6.768106 10.318739 13.486559 7.282757 8.792821 31 C 8.193123 11.708966 14.746557 8.507419 10.028513 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283205 3.894019 7.443749 2.593844 2.073045 34 H 3.416209 2.308909 6.350449 3.354936 2.059554 35 H 4.380740 4.956296 6.942712 2.528821 5.192426 36 H 4.784362 3.910985 5.450531 3.101230 5.175766 37 H 3.818529 4.604531 7.068348 3.846454 5.940066 38 H 5.212960 4.606489 6.396416 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935519 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871160 3.451584 6.129383 4.880429 2.132231 43 H 2.447697 6.815492 11.109345 6.189218 6.696123 44 H 8.014984 6.383934 7.119388 4.613604 3.130920 45 H 4.437184 8.693296 12.674309 7.057892 7.971034 46 H 4.904182 7.446012 10.158086 3.987630 6.027332 47 H 6.780323 10.852716 14.535927 8.521798 9.646416 48 H 7.116508 9.905047 12.422596 6.238890 8.135428 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611735 10.672038 12.655898 0.000000 10 C 3.229708 2.975672 4.499327 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574085 2.427960 3.608926 10.418826 1.547212 13 C 4.671928 3.426353 4.411308 11.825717 1.535088 14 C 3.025941 5.382493 7.026888 10.100163 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521372 4.314001 4.689488 12.924710 2.578071 17 C 5.500979 3.711999 4.733754 12.222441 2.548138 18 C 1.377212 5.982520 7.746251 6.865803 4.440608 19 C 6.852289 5.237901 5.242121 14.222892 3.868109 20 C 6.836348 4.740660 5.279381 13.577048 3.844191 21 C 6.045941 2.198878 1.323639 12.252359 3.604398 22 C 2.314735 6.472002 7.940529 7.775839 4.816676 23 C 7.397070 5.391270 5.495949 14.497082 4.333354 24 C 2.453501 6.693209 8.587757 5.395767 5.548771 25 C 6.388779 1.323839 1.353296 11.703429 4.126700 26 C 3.743442 7.869695 9.652414 4.833095 6.836886 27 C 2.829329 6.498238 8.573045 4.834835 5.608775 28 C 4.877907 8.726051 10.574790 3.510855 7.935332 29 C 4.214541 7.507094 9.595720 3.512382 6.900781 30 C 5.071859 8.568654 10.553622 2.592162 7.968596 31 C 6.466816 9.698881 11.688192 1.163175 9.285934 32 H 3.329170 4.968881 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162121 9.440836 2.159829 34 H 4.055902 3.303034 3.920211 11.101898 2.194045 35 H 2.795996 5.287999 7.172058 9.316130 2.830287 36 H 4.063477 5.509226 6.983896 11.064590 2.767392 37 H 3.259820 6.386861 7.986381 10.144218 3.502097 38 H 3.782864 1.921800 4.055495 9.709718 1.934187 39 H 5.274204 3.558437 4.967590 11.522071 2.707974 40 H 7.583498 6.073432 5.796766 15.061154 4.731064 41 H 7.578959 5.317154 5.866986 13.988825 4.713754 42 H 6.398838 3.228127 2.151990 12.861060 4.013757 43 H 3.358569 7.331849 8.682588 7.747653 5.836285 44 H 7.091819 2.103190 2.149762 11.860786 4.960893 45 H 4.107129 8.280642 9.906196 5.634146 7.129247 46 H 2.447843 5.758770 7.916644 5.654756 4.826987 47 H 5.844700 9.673947 11.445838 3.492344 8.914528 48 H 4.843762 7.645833 9.794839 3.495262 7.227366 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640904 1.397033 3.630760 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644014 3.477888 4.237361 6.572785 6.146236 26 C 6.171150 6.702790 8.342755 6.607147 4.731102 27 C 5.219851 5.814720 7.061220 5.377023 4.120819 28 C 7.362436 7.829584 9.446210 7.682276 5.978374 29 C 6.582192 7.081365 8.330995 6.648949 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919257 9.322054 10.745922 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737250 3.781973 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948971 5.461809 7.197635 5.796462 3.499176 44 H 6.491159 4.460857 5.035958 7.287604 6.982771 45 H 6.358557 6.879968 8.610878 6.914323 4.862315 46 H 4.565774 5.215210 6.215223 4.616312 3.711690 47 H 8.302439 8.732180 10.430357 8.657478 6.875672 48 H 7.044971 7.512925 8.580080 6.978051 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768872 4.309853 6.818474 4.531540 4.997269 22 C 6.660009 7.299806 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172500 25 C 4.903516 4.348008 7.244139 5.577250 5.081567 26 C 9.130880 9.162282 2.511288 10.496557 10.527543 27 C 8.118181 7.584783 2.481637 9.420189 8.956440 28 C 10.326413 10.156629 3.780551 11.684693 11.534947 29 C 9.439069 8.753255 3.761651 10.724053 10.114592 30 C 10.470785 9.979485 4.273669 11.794273 11.353721 31 C 11.816166 11.197157 5.702636 13.125252 12.561722 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125304 4.782724 4.170702 5.120300 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363650 3.002814 5.346058 4.145050 3.845477 37 H 4.539225 4.631411 4.297476 5.500436 5.576098 38 H 4.025094 2.908345 4.931040 5.081360 4.228722 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092641 4.389422 5.367628 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790822 4.899520 7.948313 6.361018 5.539913 45 H 9.254442 9.554130 2.745158 10.622534 10.893522 46 H 7.355407 6.624964 2.668190 8.612488 7.985064 47 H 11.257840 11.186768 4.656491 12.624898 12.563842 48 H 9.778547 8.835367 4.629256 11.008877 10.163577 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664053 5.631433 7.930225 0.000000 26 C 8.856900 3.029356 11.108791 1.403345 9.055463 27 C 7.956412 3.776029 9.766141 1.402929 7.724481 28 C 9.889629 4.412639 12.213305 2.425529 9.874080 29 C 9.089005 4.958488 11.000634 2.426025 8.664341 30 C 9.999933 5.220286 12.170215 2.803607 9.700662 31 C 11.223479 6.625639 13.440796 4.232593 10.773607 32 H 4.948960 4.213326 4.838797 5.688319 6.037981 33 H 3.201965 3.824651 6.133011 4.641712 3.870378 34 H 2.648003 4.605607 5.111624 6.043718 4.137128 35 H 6.404071 4.865816 5.735766 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579454 37 H 7.008178 4.632920 5.936801 5.357813 7.591617 38 H 3.679108 5.669676 5.131058 5.619074 3.143056 39 H 4.692620 7.283769 3.373841 7.427693 4.288524 40 H 5.042614 8.511470 2.162420 9.983784 6.325015 41 H 5.782198 9.438059 2.144950 9.846248 5.548935 42 H 1.081164 6.942566 5.166383 8.195485 3.149278 43 H 7.612265 1.080614 9.823250 2.949016 8.470716 44 H 3.135245 8.483087 6.222864 8.493039 1.081409 45 H 9.018887 2.733371 11.352802 2.164892 9.444884 46 H 7.344984 4.039226 8.860538 2.146571 7.005532 47 H 10.746991 5.073336 13.203914 3.408825 10.792076 48 H 9.408131 5.900112 11.153538 3.409494 8.755179 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726208 4.945020 6.825809 6.182864 7.027891 34 H 7.074117 6.498760 8.292031 7.805550 8.620818 35 H 6.231090 4.686007 7.171655 5.872430 7.023137 36 H 7.688598 6.364379 8.747753 7.604508 8.716478 37 H 6.514664 5.552932 7.612921 6.804283 7.744578 38 H 6.945535 5.268759 7.798546 6.343941 7.541458 39 H 8.815690 7.029220 9.702189 8.105266 9.391207 40 H 11.151700 10.242957 12.388793 11.574238 12.588353 41 H 11.226539 9.499996 12.161287 10.580464 11.872499 42 H 9.178009 8.508194 10.291319 9.696828 10.532871 43 H 2.922752 4.322022 4.258670 5.322872 5.301757 44 H 9.617043 8.136606 10.323296 8.954014 10.023347 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344773 3.257870 0.000000 34 H 9.981571 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995843 2.499026 4.713880 4.530876 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708002 4.034412 2.593435 3.459704 3.483186 39 H 10.540160 4.309260 4.529279 4.583337 3.537612 40 H 13.946082 4.494158 6.149472 4.651480 6.451207 41 H 13.017693 5.796714 6.603376 6.120599 5.557135 42 H 11.802727 4.912388 3.586337 2.548796 6.839654 43 H 6.636520 5.146415 4.666350 5.387865 5.922140 44 H 10.998649 6.969317 4.764617 5.189278 7.117450 45 H 4.581839 6.841822 5.922723 7.089290 6.698131 46 H 4.598653 5.572178 4.465112 5.997018 3.825609 47 H 2.674798 8.955083 7.710615 9.129104 8.192150 48 H 2.675887 8.048524 6.678344 8.332612 6.087645 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698824 2.421696 0.000000 40 H 4.950460 6.147349 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778151 2.500402 4.299670 42 H 6.418892 7.185357 4.509749 5.359437 4.681566 43 H 6.816084 5.593359 6.664914 8.344931 9.350638 44 H 7.263225 8.337616 3.667693 4.675051 7.143752 45 H 8.000820 6.729447 7.468085 9.319558 11.188592 46 H 5.531520 4.937848 4.364730 6.013007 9.487883 47 H 9.734431 8.528125 8.826505 10.758999 13.290946 48 H 7.849099 7.215595 6.434467 8.081282 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818816 4.166165 9.291840 0.000000 45 H 11.664049 9.217088 2.261054 10.089250 0.000000 46 H 8.481981 7.961222 4.792169 7.392838 4.297024 47 H 13.211955 11.101094 4.708319 11.248243 2.453835 48 H 10.525186 10.105648 6.344594 8.925406 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799442480 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 913. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3039 222. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 913. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000453 -0.000002432 -0.000001691 2 9 0.000000335 -0.000001742 -0.000000347 3 9 -0.000000176 0.000001082 0.000000232 4 8 -0.000000173 0.000001138 0.000000433 5 7 0.000000161 -0.000000715 0.000002107 6 7 0.000000118 -0.000000259 -0.000001097 7 7 -0.000000181 0.000000315 0.000003087 8 7 -0.000000150 -0.000000583 0.000004114 9 7 -0.000000246 0.000001819 -0.000000495 10 6 -0.000000007 0.000000067 0.000000216 11 6 0.000000086 -0.000000283 -0.000001192 12 6 0.000000118 -0.000000973 0.000001107 13 6 -0.000000046 0.000000310 0.000000116 14 6 -0.000000074 0.000000789 -0.000002145 15 6 0.000000115 -0.000000761 -0.000001220 16 6 0.000000051 -0.000000590 -0.000000033 17 6 -0.000000298 0.000001516 0.000000403 18 6 0.000000301 -0.000000876 -0.000001240 19 6 0.000000085 -0.000000354 -0.000000071 20 6 -0.000000378 0.000001780 0.000000471 21 6 0.000000238 -0.000001464 0.000003091 22 6 0.000000457 -0.000002110 -0.000001619 23 6 -0.000000151 0.000000861 0.000000195 24 6 0.000000101 -0.000000353 -0.000001089 25 6 -0.000000082 0.000000015 0.000004023 26 6 0.000000160 -0.000001015 -0.000001375 27 6 -0.000000130 0.000000848 -0.000000697 28 6 0.000000073 -0.000000515 -0.000001037 29 6 -0.000000343 0.000001402 -0.000000571 30 6 -0.000000062 0.000000797 -0.000000816 31 6 -0.000000284 0.000001276 -0.000000586 32 1 0.000000264 -0.000001008 -0.000001526 33 1 0.000000125 -0.000001130 0.000001085 34 1 0.000000308 -0.000001853 0.000000780 35 1 -0.000000215 0.000001551 -0.000001865 36 1 -0.000000141 0.000001193 -0.000002104 37 1 -0.000000004 0.000000535 -0.000003090 38 1 -0.000000274 0.000001211 0.000001335 39 1 -0.000000415 0.000002240 0.000000610 40 1 0.000000211 -0.000001090 -0.000000249 41 1 -0.000000511 0.000002714 0.000000652 42 1 0.000000277 -0.000002235 0.000002868 43 1 0.000000580 -0.000002896 -0.000001701 44 1 -0.000000345 0.000000953 0.000004731 45 1 0.000000434 -0.000001963 -0.000001645 46 1 -0.000000189 0.000001387 -0.000000542 47 1 0.000000243 -0.000000992 -0.000001331 48 1 -0.000000421 0.000002391 -0.000000281 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004731 RMS 0.000001282 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 0.000000034 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= 7.73D-12 DEPred=-9.77D-12 R=-7.92D-01 Trust test=-7.92D-01 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 202 201 200 199 198 197 196 195 194 193 RFO step: Lambda=-1.54343688D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44853 0.55147 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002180 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.024343D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572124 2 9 0 -3.568668 -1.110795 1.745514 3 9 0 -7.012476 -1.111382 -1.421987 4 8 0 -0.870879 0.268631 -1.268135 5 7 0 -2.116382 2.042199 0.709460 6 7 0 1.546304 -1.023602 0.239130 7 7 0 -1.807982 2.736014 -0.408241 8 7 0 -3.470232 3.763709 0.716461 9 7 0 8.641680 0.969516 -1.663926 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262738 12 6 0 -1.426310 0.804078 1.011948 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805616 -2.526560 -0.929589 15 6 0 0.475067 -1.390089 0.874460 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517897 -0.263990 -1.770260 18 6 0 2.648261 -0.974210 1.063730 19 6 0 -5.305125 -1.117977 0.185328 20 6 0 -4.850770 -0.476833 -2.109093 21 6 0 -3.108928 2.666769 1.363146 22 6 0 2.400799 -1.320533 2.369779 23 6 0 -5.723943 -0.900682 -1.119202 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756351 -0.359973 26 6 0 5.123701 -0.597694 1.256089 27 6 0 4.007704 -0.131773 -0.833830 28 6 0 6.332105 -0.203654 0.705808 29 6 0 5.211384 0.263975 -1.395400 30 6 0 6.383516 0.231321 -0.627073 31 6 0 7.628234 0.638163 -1.199051 32 1 0 -1.532963 -2.012617 1.028644 33 1 0 -0.366515 1.026407 1.160737 34 1 0 -1.844484 0.412602 1.939195 35 1 0 -0.148429 -2.116427 -1.697673 36 1 0 -1.795877 -2.689935 -1.362433 37 1 0 -0.407193 -3.492160 -0.607331 38 1 0 -1.058946 1.225550 -1.330607 39 1 0 -2.811906 0.059107 -2.526914 40 1 0 -5.991245 -1.450700 0.954946 41 1 0 -5.211341 -0.319942 -3.119401 42 1 0 -3.524137 2.297204 2.290474 43 1 0 3.083841 -1.358023 3.206305 44 1 0 -2.663337 4.517491 -1.128046 45 1 0 5.106106 -0.938977 2.285880 46 1 0 3.095991 -0.108511 -1.420086 47 1 0 7.239286 -0.232838 1.299873 48 1 0 5.250645 0.599885 -2.426232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082417 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799543 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163228 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846968 15.793710 9.546553 11.068853 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737842 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600193 25 C 7.080881 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721244 12.438760 6.561800 7.725713 27 C 4.975189 8.063059 11.079257 4.914216 6.679246 28 C 6.080284 9.996459 13.543608 7.483480 8.741898 29 C 6.293190 9.425743 12.301018 6.083596 7.828707 30 C 6.768107 10.318741 13.486561 7.282760 8.792830 31 C 8.193124 11.708968 14.746559 8.507423 10.028523 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956297 6.942713 2.528822 5.192427 36 H 4.784363 3.910986 5.450531 3.101229 5.175766 37 H 3.818531 4.604531 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451583 6.129383 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189218 6.696123 44 H 8.014982 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693286 12.674306 7.057881 7.971000 46 H 4.904183 7.446025 10.158094 3.987654 6.027383 47 H 6.780323 10.852709 14.535924 8.521791 9.646393 48 H 7.116509 9.905058 12.422603 6.238908 8.135472 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672052 12.655915 0.000000 10 C 3.229709 2.975672 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427960 3.608926 10.418834 1.547212 13 C 4.671929 3.426351 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100159 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689485 12.924713 2.578071 17 C 5.500981 3.711998 4.733753 12.222445 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242117 14.222895 3.868109 20 C 6.836349 4.740659 5.279379 13.577051 3.844191 21 C 6.045944 2.198878 1.323639 12.252372 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693214 8.587762 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703446 4.126699 26 C 3.743444 7.869678 9.652395 4.833095 6.836881 27 C 2.829327 6.498272 8.573081 4.834835 5.608786 28 C 4.877908 8.726039 10.574776 3.510855 7.935329 29 C 4.214540 7.507127 9.595757 3.512382 6.900791 30 C 5.071859 8.568665 10.553635 2.592162 7.968599 31 C 6.466816 9.698894 11.688207 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440844 2.159829 34 H 4.055903 3.303034 3.920211 11.101904 2.194045 35 H 2.795995 5.288000 7.172059 9.316125 2.830288 36 H 4.063476 5.509224 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144212 3.502097 38 H 3.782868 1.921801 4.055496 9.709727 1.934187 39 H 5.274206 3.558436 4.967590 11.522075 2.707974 40 H 7.583499 6.073429 5.796762 15.061156 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398840 3.228127 2.151990 12.861071 4.013758 43 H 3.358569 7.331850 8.682588 7.747655 5.836285 44 H 7.091823 2.103190 2.149762 11.860805 4.960892 45 H 4.107133 8.280608 9.906155 5.634145 7.129237 46 H 2.447840 5.758829 7.916705 5.654756 4.827006 47 H 5.844701 9.673924 11.445809 3.492344 8.914521 48 H 4.843759 7.645884 9.794897 3.495262 7.227381 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702777 8.342751 6.607157 4.731103 27 C 5.219849 5.814742 7.061229 5.377009 4.120818 28 C 7.362438 7.829575 9.446207 7.682283 5.978375 29 C 6.582191 7.081385 8.331002 6.648936 5.506440 30 C 7.544770 8.000489 9.446836 7.705910 6.308196 31 C 8.919257 9.322061 10.745925 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358561 6.879942 8.610871 6.914342 4.862318 46 H 4.565770 5.215249 6.215237 4.616286 3.711688 47 H 8.302441 8.732162 10.430351 8.657490 6.875673 48 H 7.044968 7.512956 8.580092 6.978030 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531538 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081564 26 C 9.130876 9.162279 2.511289 10.496553 10.527541 27 C 8.118188 7.584791 2.481637 9.420195 8.956446 28 C 10.326410 10.156627 3.780551 11.684691 11.534946 29 C 9.439076 8.753263 3.761651 10.724059 10.114598 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816169 11.197160 5.702636 13.125255 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800970 7.092641 4.389421 5.367628 43 H 7.578421 8.339427 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361013 5.539909 45 H 9.254434 9.554125 2.745159 10.622527 10.893519 46 H 7.355420 6.624976 2.668190 8.612499 7.985074 47 H 11.257834 11.186764 4.656491 12.624893 12.563839 48 H 9.778557 8.835378 4.629256 11.008886 10.163586 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805593 2.539339 9.806886 0.000000 25 C 2.089705 7.664053 5.631429 7.930231 0.000000 26 C 8.856882 3.029355 11.108789 1.403345 9.055445 27 C 7.956443 3.776030 9.766146 1.402929 7.724518 28 C 9.889616 4.412638 12.213304 2.425529 9.874068 29 C 9.089036 4.958489 11.000640 2.426026 8.664379 30 C 9.999943 5.220287 12.170217 2.803607 9.700675 31 C 11.223490 6.625640 13.440798 4.232594 10.773623 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641715 3.870379 34 H 2.648003 4.605604 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288523 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166383 8.195487 3.149278 43 H 7.612264 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483087 6.222859 8.493046 1.081409 45 H 9.018848 2.733369 11.352797 2.164892 9.444846 46 H 7.345037 4.039228 8.860548 2.146571 7.005595 47 H 10.746965 5.073336 13.203910 3.408825 10.792050 48 H 9.408179 5.900114 11.153546 3.409494 8.755238 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726192 4.945046 6.825798 6.182887 7.027898 34 H 7.074103 6.498778 8.292021 7.805567 8.620822 35 H 6.231100 4.685991 7.171662 5.872416 7.023134 36 H 7.688607 6.364367 8.747759 7.604496 8.716476 37 H 6.514680 5.552911 7.612932 6.804263 7.744574 38 H 6.945527 5.268781 7.798541 6.343962 7.541465 39 H 8.815688 7.029228 9.702188 8.105274 9.391210 40 H 11.151696 10.242962 12.388791 11.574244 12.588355 41 H 11.226538 9.500002 12.161286 10.580470 11.872502 42 H 9.177990 8.508223 10.291305 9.696856 10.532879 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617025 8.136646 10.323284 8.954055 10.023361 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344780 3.257870 0.000000 34 H 9.981576 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499027 4.713879 4.530876 1.776339 37 H 9.054159 2.476453 4.852336 4.878295 1.774386 38 H 8.708010 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451208 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802737 4.912387 3.586337 2.548796 6.839655 43 H 6.636522 5.146414 4.666350 5.387863 5.922140 44 H 10.998666 6.969315 4.764617 5.189277 7.117451 45 H 4.581839 6.841826 5.922691 7.089264 6.698151 46 H 4.598653 5.572174 4.465158 5.997051 3.825577 47 H 2.674798 8.955085 7.710595 9.129086 8.192162 48 H 2.675887 8.048520 6.678380 8.332640 6.087622 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681564 43 H 6.816084 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000838 6.729478 7.468067 9.319553 11.188586 46 H 5.531496 4.937808 4.364771 6.013020 9.487893 47 H 9.734442 8.528145 8.826493 10.758996 13.290941 48 H 7.849079 7.215564 6.434500 8.081293 11.917103 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664047 9.217049 2.261048 10.089211 0.000000 46 H 8.481990 7.961271 4.792173 7.392905 4.297025 47 H 13.211953 11.101067 4.708317 11.248216 2.453834 48 H 10.525194 10.105692 6.344597 8.925470 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798176395 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 743. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1329 381. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 256. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000484 -0.000002366 -0.000001646 2 9 0.000000320 -0.000001742 -0.000000366 3 9 -0.000000239 0.000001079 0.000000218 4 8 -0.000000233 0.000001161 0.000000489 5 7 0.000000087 -0.000000667 0.000002225 6 7 0.000000025 -0.000000201 -0.000001124 7 7 -0.000000245 0.000000252 0.000003077 8 7 -0.000000098 -0.000000669 0.000004159 9 7 -0.000000261 0.000001804 -0.000000489 10 6 -0.000000048 0.000000074 0.000000164 11 6 0.000000093 -0.000000282 -0.000001211 12 6 0.000000122 -0.000000944 0.000001079 13 6 -0.000000105 0.000000307 0.000000145 14 6 -0.000000082 0.000000819 -0.000002123 15 6 0.000000192 -0.000000825 -0.000001306 16 6 0.000000172 -0.000000556 -0.000000119 17 6 -0.000000246 0.000001509 0.000000490 18 6 0.000000223 -0.000000921 -0.000001244 19 6 0.000000067 -0.000000358 -0.000000043 20 6 -0.000000317 0.000001796 0.000000431 21 6 0.000000272 -0.000001551 0.000003091 22 6 0.000000429 -0.000002158 -0.000001532 23 6 -0.000000155 0.000000842 0.000000220 24 6 0.000000082 -0.000000359 -0.000001125 25 6 -0.000000054 0.000000181 0.000003912 26 6 0.000000306 -0.000001024 -0.000001325 27 6 -0.000000095 0.000000909 -0.000000765 28 6 0.000000158 -0.000000431 -0.000001342 29 6 -0.000000102 0.000001443 -0.000000456 30 6 -0.000000026 0.000000784 -0.000000806 31 6 -0.000000516 0.000001227 -0.000000470 32 1 0.000000246 -0.000001017 -0.000001534 33 1 0.000000138 -0.000001116 0.000001095 34 1 0.000000327 -0.000001867 0.000000758 35 1 -0.000000221 0.000001545 -0.000001854 36 1 -0.000000138 0.000001187 -0.000002108 37 1 0.000000008 0.000000527 -0.000003088 38 1 -0.000000247 0.000001152 0.000001385 39 1 -0.000000438 0.000002230 0.000000611 40 1 0.000000200 -0.000001088 -0.000000253 41 1 -0.000000519 0.000002710 0.000000654 42 1 0.000000294 -0.000002239 0.000002823 43 1 0.000000588 -0.000002894 -0.000001686 44 1 -0.000000344 0.000000971 0.000004710 45 1 0.000000407 -0.000002008 -0.000001632 46 1 -0.000000248 0.000001407 -0.000000528 47 1 0.000000186 -0.000001028 -0.000001355 48 1 -0.000000450 0.000002396 -0.000000205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000286 RMS 0.000000038 Search for a local minimum. Step number 203 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 203 DE= 2.18D-11 DEPred=-1.02D-11 R=-2.13D+00 Trust test=-2.13D+00 RLast= 7.41D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 203 202 201 200 199 198 197 196 195 194 RFO step: Lambda=-2.13516291D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45094 0.54906 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -0.00000 3.14088 D98 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 -0.00000 0.00000 -3.13679 D102 0.01185 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 -0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000082 0.000006 NO RMS Displacement 0.000012 0.000004 NO Predicted change in Energy=-8.177460D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572126 2 9 0 -3.568668 -1.110791 1.745517 3 9 0 -7.012476 -1.111384 -1.421985 4 8 0 -0.870878 0.268627 -1.268136 5 7 0 -2.116380 2.042200 0.709454 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807980 2.736012 -0.408248 8 7 0 -3.470229 3.763712 0.716451 9 7 0 8.641677 0.969524 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888937 -1.569575 0.262741 12 6 0 -1.426309 0.804080 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526563 -0.929584 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263994 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850770 -0.476838 -2.109092 21 6 0 -3.108925 2.666772 1.363139 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900684 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756350 -0.359983 26 6 0 5.123704 -0.597716 1.256082 27 6 0 4.007699 -0.131750 -0.833822 28 6 0 6.332107 -0.203674 0.705802 29 6 0 5.211378 0.264000 -1.395391 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628232 0.638169 -1.199049 32 1 0 -1.532964 -2.012615 1.028649 33 1 0 -0.366515 1.026408 1.160734 34 1 0 -1.844484 0.412606 1.939193 35 1 0 -0.148429 -2.116433 -1.697669 36 1 0 -1.795878 -2.689939 -1.362427 37 1 0 -0.407194 -3.492162 -0.607323 38 1 0 -1.058945 1.225546 -1.330611 39 1 0 -2.811905 0.059101 -2.526914 40 1 0 -5.991245 -1.450698 0.954948 41 1 0 -5.211341 -0.319949 -3.119401 42 1 0 -3.524136 2.297211 2.290468 43 1 0 3.083842 -1.358021 3.206306 44 1 0 -2.663333 4.517488 -1.128058 45 1 0 5.106113 -0.939019 2.285867 46 1 0 3.095983 -0.108472 -1.420073 47 1 0 7.239293 -0.232875 1.299861 48 1 0 5.250635 0.599929 -2.426218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799541 7 N 5.939304 4.747275 6.551100 2.775889 1.351201 8 N 7.163231 4.982915 6.394293 4.786526 2.190105 9 N 9.353916 12.846966 15.793708 9.546550 11.068846 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824600 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135700 5.195173 6.600191 25 C 7.080883 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561802 7.725722 27 C 4.975189 8.063055 11.079254 4.914209 6.679229 28 C 6.080283 9.996461 13.543608 7.483482 8.741905 29 C 6.293189 9.425739 12.301016 6.083589 7.828691 30 C 6.768107 10.318739 13.486560 7.282758 8.792825 31 C 8.193123 11.708967 14.746558 8.507421 10.028517 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308909 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528821 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871160 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014984 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693291 12.674308 7.057887 7.971019 46 H 4.904183 7.446017 10.158089 3.987640 6.027354 47 H 6.780323 10.852712 14.535926 8.521795 9.646406 48 H 7.116508 9.905052 12.422599 6.238898 8.135447 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672044 12.655905 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426352 4.411307 11.825719 1.535088 14 C 3.025941 5.382492 7.026887 10.100161 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689487 12.924711 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242119 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252364 3.604398 22 C 2.314734 6.472003 7.940530 7.775839 4.816676 23 C 7.397071 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693211 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703436 4.126699 26 C 3.743443 7.869688 9.652406 4.833095 6.836884 27 C 2.829328 6.498253 8.573061 4.834835 5.608780 28 C 4.877908 8.726046 10.574784 3.510855 7.935331 29 C 4.214541 7.507108 9.595736 3.512382 6.900786 30 C 5.071859 8.568659 10.553628 2.592162 7.968597 31 C 6.466815 9.698886 11.688199 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440839 2.159829 34 H 4.055902 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.287999 7.172059 9.316128 2.830288 36 H 4.063476 5.509224 6.983895 11.064588 2.767392 37 H 3.259820 6.386861 7.986380 10.144216 3.502097 38 H 3.782866 1.921800 4.055495 9.709722 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073430 5.796764 15.061155 4.731064 41 H 7.578959 5.317153 5.866985 13.988826 4.713754 42 H 6.398839 3.228127 2.151990 12.861064 4.013758 43 H 3.358569 7.331850 8.682590 7.747654 5.836285 44 H 7.091821 2.103190 2.149762 11.860794 4.960892 45 H 4.107131 8.280627 9.906179 5.634146 7.129242 46 H 2.447842 5.758796 7.916671 5.654756 4.826996 47 H 5.844700 9.673937 11.445825 3.492344 8.914525 48 H 4.843761 7.645855 9.794864 3.495262 7.227373 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702784 8.342753 6.607151 4.731102 27 C 5.219850 5.814730 7.061224 5.377017 4.120819 28 C 7.362437 7.829580 9.446208 7.682279 5.978374 29 C 6.582191 7.081373 8.330998 6.648944 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919257 9.322057 10.745923 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358559 6.879957 8.610875 6.914331 4.862316 46 H 4.565772 5.215227 6.215229 4.616301 3.711689 47 H 8.302440 8.732172 10.430354 8.657483 6.875672 48 H 7.044970 7.512938 8.580085 6.978042 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531539 4.997269 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081565 26 C 9.130878 9.162280 2.511288 10.496555 10.527542 27 C 8.118184 7.584787 2.481637 9.420191 8.956443 28 C 10.326411 10.156628 3.780551 11.684692 11.534946 29 C 9.439072 8.753258 3.761651 10.724056 10.114595 30 C 10.470786 9.979487 4.273669 11.794274 11.353722 31 C 11.816167 11.197158 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578422 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539910 45 H 9.254439 9.554128 2.745158 10.622531 10.893521 46 H 7.355413 6.624969 2.668191 8.612493 7.985069 47 H 11.257837 11.186766 4.656491 12.624896 12.563841 48 H 9.778551 8.835372 4.629256 11.008881 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806885 0.000000 25 C 2.089705 7.664054 5.631431 7.930228 0.000000 26 C 8.856892 3.029356 11.108790 1.403345 9.055455 27 C 7.956425 3.776029 9.766143 1.402929 7.724497 28 C 9.889623 4.412638 12.213304 2.425529 9.874075 29 C 9.089018 4.958488 11.000636 2.426025 8.664357 30 C 9.999937 5.220286 12.170215 2.803607 9.700667 31 C 11.223483 6.625640 13.440796 4.232593 10.773614 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648003 4.605607 5.111624 6.043719 4.137127 35 H 6.404071 4.865816 5.735767 4.895352 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042613 8.511470 2.162420 9.983785 6.325012 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166384 8.195486 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483089 6.222861 8.493043 1.081409 45 H 9.018870 2.733370 11.352800 2.164892 9.444868 46 H 7.345007 4.039227 8.860542 2.146571 7.005560 47 H 10.746979 5.073336 13.203912 3.408825 10.792065 48 H 9.408152 5.900113 11.153542 3.409494 8.755205 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726201 4.945031 6.825804 6.182874 7.027894 34 H 7.074111 6.498768 8.292027 7.805557 8.620820 35 H 6.231095 4.686000 7.171658 5.872424 7.023135 36 H 7.688602 6.364374 8.747755 7.604503 8.716477 37 H 6.514671 5.552923 7.612926 6.804275 7.744577 38 H 6.945532 5.268769 7.798545 6.343951 7.541461 39 H 8.815689 7.029223 9.702189 8.105270 9.391209 40 H 11.151698 10.242959 12.388792 11.574241 12.588354 41 H 11.226538 9.499999 12.161287 10.580466 11.872500 42 H 9.178001 8.508206 10.291313 9.696840 10.532874 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617036 8.136624 10.323291 8.954032 10.023353 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981573 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530876 1.776339 37 H 9.054162 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802731 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387865 5.922139 44 H 10.998657 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922709 7.089279 6.698140 46 H 4.598652 5.572176 4.465132 5.997033 3.825595 47 H 2.674798 8.955083 7.710606 9.129096 8.192155 48 H 2.675887 8.048522 6.678359 8.332624 6.087635 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950460 6.147349 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681566 43 H 6.816083 5.593359 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000828 6.729461 7.468078 9.319556 11.188589 46 H 5.531509 4.937831 4.364749 6.013013 9.487888 47 H 9.734436 8.528134 8.826501 10.758998 13.290944 48 H 7.849091 7.215582 6.434482 8.081287 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818813 4.166165 9.291842 0.000000 45 H 11.664048 9.217071 2.261051 10.089233 0.000000 46 H 8.481985 7.961243 4.792171 7.392867 4.297025 47 H 13.211954 11.101082 4.708318 11.248232 2.453834 48 H 10.525190 10.105667 6.344595 8.925434 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799055211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 2284. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.12D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000481 -0.000002370 -0.000001610 2 9 0.000000335 -0.000001750 -0.000000328 3 9 -0.000000179 0.000001088 0.000000232 4 8 -0.000000213 0.000001117 0.000000480 5 7 0.000000069 -0.000000724 0.000002314 6 7 0.000000062 -0.000000196 -0.000001116 7 7 -0.000000150 0.000000325 0.000002895 8 7 0.000000016 -0.000000829 0.000004164 9 7 -0.000000313 0.000001785 -0.000000466 10 6 0.000000008 0.000000064 0.000000124 11 6 0.000000098 -0.000000295 -0.000001222 12 6 0.000000151 -0.000001027 0.000001063 13 6 -0.000000041 0.000000336 0.000000180 14 6 -0.000000081 0.000000812 -0.000002124 15 6 0.000000215 -0.000000811 -0.000001313 16 6 0.000000080 -0.000000581 -0.000000070 17 6 -0.000000321 0.000001516 0.000000383 18 6 0.000000217 -0.000000904 -0.000001261 19 6 0.000000049 -0.000000352 -0.000000089 20 6 -0.000000342 0.000001783 0.000000466 21 6 0.000000097 -0.000001339 0.000003094 22 6 0.000000434 -0.000002159 -0.000001558 23 6 -0.000000164 0.000000841 0.000000213 24 6 0.000000106 -0.000000365 -0.000001091 25 6 -0.000000165 0.000000230 0.000004015 26 6 0.000000203 -0.000001027 -0.000001339 27 6 -0.000000147 0.000000870 -0.000000701 28 6 0.000000104 -0.000000499 -0.000001119 29 6 -0.000000281 0.000001430 -0.000000568 30 6 -0.000000093 0.000000760 -0.000000779 31 6 -0.000000175 0.000001341 -0.000000628 32 1 0.000000230 -0.000001019 -0.000001522 33 1 0.000000175 -0.000001107 0.000001094 34 1 0.000000306 -0.000001877 0.000000781 35 1 -0.000000217 0.000001553 -0.000001853 36 1 -0.000000150 0.000001187 -0.000002110 37 1 0.000000005 0.000000534 -0.000003085 38 1 -0.000000275 0.000001185 0.000001410 39 1 -0.000000416 0.000002239 0.000000608 40 1 0.000000214 -0.000001086 -0.000000255 41 1 -0.000000509 0.000002713 0.000000664 42 1 0.000000324 -0.000002242 0.000002787 43 1 0.000000580 -0.000002898 -0.000001692 44 1 -0.000000329 0.000000942 0.000004721 45 1 0.000000417 -0.000001970 -0.000001646 46 1 -0.000000229 0.000001385 -0.000000543 47 1 0.000000235 -0.000000993 -0.000001342 48 1 -0.000000419 0.000002385 -0.000000254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004721 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000047 RMS 0.000000013 Search for a local minimum. Step number 204 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 204 DE= -3.46D-11 DEPred=-8.18D-12 R= 4.23D+00 Trust test= 4.23D+00 RLast= 4.08D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 204 203 202 201 200 199 198 197 196 195 RFO step: Lambda=-2.58607492D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002129 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 -0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 D5 -2.79782 0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 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0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000141 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.751884D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572121 2 9 0 -3.568667 -1.110797 1.745513 3 9 0 -7.012476 -1.111381 -1.421988 4 8 0 -0.870879 0.268634 -1.268135 5 7 0 -2.116383 2.042198 0.709464 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807985 2.736016 -0.408236 8 7 0 -3.470236 3.763707 0.716468 9 7 0 8.641683 0.969510 -1.663927 10 6 0 -1.557701 -0.217211 -0.142854 11 6 0 -0.888936 -1.569573 0.262735 12 6 0 -1.426310 0.804078 1.011950 13 6 0 -3.036610 -0.461806 -0.473752 14 6 0 -0.805616 -2.526557 -0.929593 15 6 0 0.475067 -1.390088 0.874458 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517897 -0.263987 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305124 -1.117977 0.185327 20 6 0 -4.850770 -0.476830 -2.109093 21 6 0 -3.108929 2.666766 1.363151 22 6 0 2.400799 -1.320534 2.369777 23 6 0 -5.723943 -0.900680 -1.119203 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650087 3.756351 -0.359967 26 6 0 5.123699 -0.597679 1.256094 27 6 0 4.007708 -0.131790 -0.833836 28 6 0 6.332103 -0.203640 0.705813 29 6 0 5.211388 0.263957 -1.395405 30 6 0 6.383518 0.231318 -0.627073 31 6 0 7.628237 0.638158 -1.199051 32 1 0 -1.532963 -2.012617 1.028641 33 1 0 -0.366516 1.026407 1.160738 34 1 0 -1.844484 0.412600 1.939196 35 1 0 -0.148428 -2.116423 -1.697677 36 1 0 -1.795876 -2.689931 -1.362438 37 1 0 -0.407192 -3.492157 -0.607336 38 1 0 -1.058948 1.225553 -1.330606 39 1 0 -2.811906 0.059112 -2.526913 40 1 0 -5.991244 -1.450702 0.954944 41 1 0 -5.211342 -0.319938 -3.119401 42 1 0 -3.524138 2.297200 2.290479 43 1 0 3.083841 -1.358027 3.206303 44 1 0 -2.663342 4.517492 -1.128039 45 1 0 5.106101 -0.938947 2.285890 46 1 0 3.095998 -0.108539 -1.420096 47 1 0 7.239282 -0.232812 1.299882 48 1 0 5.250652 0.599854 -2.426242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622693 6.201602 2.933889 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799544 7 N 5.939301 4.747273 6.551097 2.775890 1.351201 8 N 7.163226 4.982912 6.394289 4.786527 2.190105 9 N 9.353917 12.846968 15.793711 9.546555 11.068858 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678905 2.965561 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737842 3.478720 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400750 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519900 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824597 6.104839 4.205184 1.342587 22 C 1.712817 6.005683 10.150417 5.144292 5.871077 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195175 6.600195 25 C 7.080880 5.382004 6.622170 4.019268 2.089699 26 C 4.705557 8.721241 12.438760 6.561798 7.725706 27 C 4.975189 8.063062 11.079259 4.914221 6.679258 28 C 6.080284 9.996457 13.543607 7.483479 8.741894 29 C 6.293190 9.425746 12.301021 6.083601 7.828720 30 C 6.768107 10.318741 13.486562 7.282762 8.792834 31 C 8.193124 11.708969 14.746560 8.507425 10.028528 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894018 7.443749 2.593844 2.073045 34 H 3.416204 2.308908 6.350449 3.354937 2.059554 35 H 4.380741 4.956297 6.942713 2.528822 5.192427 36 H 4.784363 3.910986 5.450531 3.101229 5.175765 37 H 3.818532 4.604531 7.068347 3.846455 5.940066 38 H 5.212960 4.606488 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858824 40 H 6.935516 2.570878 2.609187 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451581 6.129382 4.880430 2.132232 43 H 2.447696 6.815489 11.109344 6.189219 6.696123 44 H 8.014981 6.383929 7.119380 4.613604 3.130920 45 H 4.437184 8.693282 12.674305 7.057878 7.970986 46 H 4.904184 7.446030 10.158097 3.987664 6.027405 47 H 6.780323 10.852705 14.535923 8.521788 9.646384 48 H 7.116509 9.905063 12.422607 6.238915 8.135491 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672059 12.655923 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574088 2.427960 3.608926 10.418837 1.547212 13 C 4.671929 3.426351 4.411305 11.825722 1.535088 14 C 3.025940 5.382493 7.026887 10.100157 2.552973 15 C 1.298271 4.886959 6.492456 8.871567 2.557872 16 C 5.521373 4.313998 4.689483 12.924714 2.578071 17 C 5.500981 3.711998 4.733752 12.222446 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852290 5.237897 5.242115 14.222896 3.868109 20 C 6.836349 4.740658 5.279377 13.577053 3.844191 21 C 6.045945 2.198878 1.323639 12.252378 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397072 5.391267 5.495943 14.497087 4.333354 24 C 2.453501 6.693217 8.587764 5.395767 5.548773 25 C 6.388785 1.323839 1.353296 11.703455 4.126699 26 C 3.743444 7.869673 9.652388 4.833095 6.836879 27 C 2.829327 6.498287 8.573097 4.834835 5.608791 28 C 4.877909 8.726036 10.574772 3.510855 7.935327 29 C 4.214540 7.507142 9.595773 3.512382 6.900795 30 C 5.071859 8.568671 10.553641 2.592162 7.968601 31 C 6.466815 9.698900 11.688215 1.163175 9.285939 32 H 3.329170 4.968880 6.100524 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440848 2.159829 34 H 4.055903 3.303034 3.920211 11.101906 2.194045 35 H 2.795995 5.288000 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983894 11.064584 2.767391 37 H 3.259819 6.386862 7.986380 10.144210 3.502097 38 H 3.782870 1.921801 4.055496 9.709732 1.934187 39 H 5.274207 3.558436 4.967590 11.522077 2.707975 40 H 7.583499 6.073428 5.796759 15.061157 4.731064 41 H 7.578961 5.317152 5.866983 13.988830 4.713754 42 H 6.398841 3.228127 2.151989 12.861076 4.013758 43 H 3.358569 7.331851 8.682589 7.747656 5.836285 44 H 7.091826 2.103190 2.149761 11.860815 4.960892 45 H 4.107134 8.280595 9.906139 5.634145 7.129232 46 H 2.447839 5.758854 7.916730 5.654756 4.827015 47 H 5.844702 9.673916 11.445799 3.492344 8.914518 48 H 4.843759 7.645907 9.794921 3.495262 7.227387 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564979 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171152 6.702771 8.342750 6.607160 4.731103 27 C 5.219849 5.814751 7.061232 5.377004 4.120818 28 C 7.362438 7.829571 9.446206 7.682286 5.978375 29 C 6.582190 7.081393 8.331006 6.648931 5.506440 30 C 7.544770 8.000491 9.446838 7.705909 6.308196 31 C 8.919256 9.322064 10.745927 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620930 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358563 6.879932 8.610867 6.914350 4.862319 46 H 4.565769 5.215265 6.215243 4.616275 3.711688 47 H 8.302442 8.732155 10.430349 8.657494 6.875673 48 H 7.044967 7.512969 8.580097 6.978022 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768869 4.309853 6.818475 4.531537 4.997268 22 C 6.660007 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269670 9.172503 25 C 4.903511 4.348004 7.244143 5.577244 5.081562 26 C 9.130874 9.162278 2.511289 10.496552 10.527541 27 C 8.118191 7.584794 2.481637 9.420197 8.956449 28 C 10.326408 10.156627 3.780551 11.684690 11.534946 29 C 9.439079 8.753266 3.761651 10.724062 10.114601 30 C 10.470788 9.979490 4.273669 11.794276 11.353725 31 C 11.816170 11.197162 5.702636 13.125256 12.561727 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560351 3.845791 4.092857 5.579795 4.996955 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025093 2.908343 4.931044 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800971 7.092641 4.389421 5.367628 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790817 4.899516 7.948319 6.361011 5.539906 45 H 9.254431 9.554123 2.745159 10.622525 10.893517 46 H 7.355425 6.624982 2.668190 8.612503 7.985079 47 H 11.257832 11.186762 4.656491 12.624891 12.563838 48 H 9.778562 8.835383 4.629256 11.008890 10.163590 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805595 2.539339 9.806887 0.000000 25 C 2.089705 7.664053 5.631427 7.930234 0.000000 26 C 8.856875 3.029355 11.108788 1.403345 9.055439 27 C 7.956456 3.776031 9.766149 1.402929 7.724534 28 C 9.889611 4.412638 12.213303 2.425529 9.874064 29 C 9.089049 4.958490 11.000642 2.426026 8.664395 30 C 9.999948 5.220287 12.170218 2.803607 9.700681 31 C 11.223496 6.625641 13.440799 4.232594 10.773631 32 H 4.948959 4.213325 4.838796 5.688319 6.037979 33 H 3.201965 3.824649 6.133011 4.641716 3.870379 34 H 2.648002 4.605603 5.111624 6.043719 4.137127 35 H 6.404072 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579451 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669678 5.131056 5.619081 3.143056 39 H 4.692620 7.283769 3.373841 7.427696 4.288522 40 H 5.042610 8.511468 2.162420 9.983785 6.325008 41 H 5.782197 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942562 5.166382 8.195489 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470718 44 H 3.135245 8.483088 6.222857 8.493050 1.081409 45 H 9.018832 2.733369 11.352796 2.164893 9.444831 46 H 7.345060 4.039229 8.860552 2.146571 7.005622 47 H 10.746955 5.073335 13.203909 3.408825 10.792040 48 H 9.408200 5.900115 11.153550 3.409494 8.755264 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140470 8.076872 7.519645 8.393289 33 H 5.726186 4.945056 6.825794 6.182897 7.027901 34 H 7.074098 6.498786 8.292017 7.805574 8.620824 35 H 6.231104 4.685985 7.171665 5.872410 7.023132 36 H 7.688611 6.364362 8.747762 7.604491 8.716475 37 H 6.514686 5.552902 7.612936 6.804255 7.744572 38 H 6.945524 5.268792 7.798540 6.343972 7.541469 39 H 8.815687 7.029232 9.702188 8.105278 9.391212 40 H 11.151695 10.242964 12.388789 11.574246 12.588356 41 H 11.226538 9.500005 12.161287 10.580472 11.872504 42 H 9.177983 8.508234 10.291300 9.696868 10.532883 43 H 2.922750 4.322027 4.258670 5.322876 5.301760 44 H 9.617020 8.136663 10.323281 8.954073 10.023369 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344783 3.257870 0.000000 34 H 9.981578 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995837 2.499027 4.713879 4.530876 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708014 4.034412 2.593437 3.459706 3.483187 39 H 10.540166 4.309260 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451208 41 H 13.017698 5.796713 6.603376 6.120599 5.557136 42 H 11.802742 4.912386 3.586337 2.548795 6.839655 43 H 6.636523 5.146414 4.666350 5.387863 5.922140 44 H 10.998676 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841828 5.922678 7.089253 6.698158 46 H 4.598652 5.572172 4.465177 5.997065 3.825565 47 H 2.674798 8.955086 7.710587 9.129079 8.192167 48 H 2.675887 8.048519 6.678394 8.332651 6.087613 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185356 4.509751 5.359439 4.681563 43 H 6.816083 5.593359 6.664918 8.344932 9.350635 44 H 7.263222 8.337615 3.667694 4.675048 7.143745 45 H 8.000845 6.729491 7.468061 9.319551 11.188583 46 H 5.531486 4.937792 4.364789 6.013026 9.487897 47 H 9.734447 8.528152 8.826489 10.758995 13.290939 48 H 7.849071 7.215551 6.434514 8.081298 11.917107 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818810 4.166165 9.291843 0.000000 45 H 11.664046 9.217033 2.261045 10.089196 0.000000 46 H 8.481994 7.961291 4.792175 7.392933 4.297025 47 H 13.211952 11.101057 4.708316 11.248207 2.453833 48 H 10.525198 10.105711 6.344599 8.925499 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797734315 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 2259. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 2417 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2259. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 2825 2633. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000002366 -0.000001646 2 9 0.000000302 -0.000001741 -0.000000388 3 9 -0.000000296 0.000001073 0.000000206 4 8 -0.000000278 0.000001202 0.000000517 5 7 0.000000097 -0.000000617 0.000002190 6 7 0.000000014 -0.000000165 -0.000001123 7 7 -0.000000344 0.000000175 0.000003213 8 7 -0.000000134 -0.000000585 0.000004164 9 7 -0.000000346 0.000001770 -0.000000453 10 6 -0.000000096 0.000000085 0.000000168 11 6 0.000000090 -0.000000271 -0.000001212 12 6 0.000000100 -0.000000871 0.000001087 13 6 -0.000000163 0.000000287 0.000000133 14 6 -0.000000084 0.000000833 -0.000002111 15 6 0.000000186 -0.000000852 -0.000001331 16 6 0.000000264 -0.000000532 -0.000000187 17 6 -0.000000183 0.000001503 0.000000587 18 6 0.000000236 -0.000000963 -0.000001242 19 6 0.000000072 -0.000000363 -0.000000005 20 6 -0.000000280 0.000001809 0.000000399 21 6 0.000000385 -0.000001735 0.000003097 22 6 0.000000426 -0.000002135 -0.000001523 23 6 -0.000000154 0.000000832 0.000000231 24 6 0.000000056 -0.000000363 -0.000001152 25 6 0.000000020 0.000000220 0.000003786 26 6 0.000000259 -0.000001035 -0.000001310 27 6 -0.000000125 0.000000889 -0.000000699 28 6 0.000000176 -0.000000466 -0.000001223 29 6 -0.000000238 0.000001447 -0.000000537 30 6 -0.000000183 0.000000723 -0.000000727 31 6 -0.000000121 0.000001370 -0.000000645 32 1 0.000000245 -0.000001022 -0.000001544 33 1 0.000000125 -0.000001114 0.000001101 34 1 0.000000348 -0.000001869 0.000000739 35 1 -0.000000222 0.000001541 -0.000001853 36 1 -0.000000133 0.000001186 -0.000002109 37 1 0.000000015 0.000000521 -0.000003089 38 1 -0.000000210 0.000001110 0.000001384 39 1 -0.000000460 0.000002223 0.000000613 40 1 0.000000187 -0.000001090 -0.000000255 41 1 -0.000000528 0.000002709 0.000000650 42 1 0.000000275 -0.000002243 0.000002832 43 1 0.000000581 -0.000002891 -0.000001690 44 1 -0.000000354 0.000000995 0.000004699 45 1 0.000000408 -0.000002006 -0.000001634 46 1 -0.000000247 0.000001406 -0.000000530 47 1 0.000000221 -0.000001018 -0.000001360 48 1 -0.000000421 0.000002402 -0.000000220 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004699 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000263 RMS 0.000000045 Search for a local minimum. Step number 205 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 205 DE= 1.23D-11 DEPred=-2.75D-12 R=-4.46D+00 Trust test=-4.46D+00 RLast= 7.11D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 205 204 203 202 201 200 199 198 197 196 RFO step: Lambda=-2.44411709D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006013 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 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 0.000398 0.000006 NO RMS Displacement 0.000060 0.000004 NO Predicted change in Energy=-2.214550D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720577 2.572136 2 9 0 -3.568671 -1.110781 1.745522 3 9 0 -7.012476 -1.111392 -1.421982 4 8 0 -0.870877 0.268613 -1.268138 5 7 0 -2.116375 2.042203 0.709438 6 7 0 1.546301 -1.023604 0.239138 7 7 0 -1.807970 2.736006 -0.408269 8 7 0 -3.470216 3.763721 0.716421 9 7 0 8.641667 0.969548 -1.663921 10 6 0 -1.557701 -0.217219 -0.142852 11 6 0 -0.888939 -1.569578 0.262752 12 6 0 -1.426308 0.804083 1.011940 13 6 0 -3.036610 -0.461814 -0.473749 14 6 0 -0.805621 -2.526575 -0.929565 15 6 0 0.475065 -1.390089 0.874471 16 6 0 -3.968623 -0.892779 0.471573 17 6 0 -3.517895 -0.264007 -1.770259 18 6 0 2.648260 -0.974212 1.063735 19 6 0 -5.305126 -1.117975 0.185335 20 6 0 -4.850769 -0.476852 -2.109092 21 6 0 -3.108918 2.666784 1.363117 22 6 0 2.400802 -1.320530 2.369786 23 6 0 -5.723943 -0.900691 -1.119198 24 6 0 3.942808 -0.566295 0.498535 25 6 0 -2.650065 3.756348 -0.360012 26 6 0 5.123715 -0.597784 1.256061 27 6 0 4.007681 -0.131678 -0.833797 28 6 0 6.332116 -0.203735 0.705781 29 6 0 5.211358 0.264079 -1.395366 30 6 0 6.383508 0.231337 -0.627068 31 6 0 7.628224 0.638189 -1.199046 32 1 0 -1.532967 -2.012611 1.028663 33 1 0 -0.366513 1.026410 1.160728 34 1 0 -1.844486 0.412617 1.939189 35 1 0 -0.148433 -2.116450 -1.697654 36 1 0 -1.795881 -2.689953 -1.362407 37 1 0 -0.407197 -3.492172 -0.607298 38 1 0 -1.058939 1.225532 -1.330618 39 1 0 -2.811903 0.059082 -2.526915 40 1 0 -5.991247 -1.450691 0.954955 41 1 0 -5.211339 -0.319969 -3.119401 42 1 0 -3.524131 2.297231 2.290448 43 1 0 3.083844 -1.358011 3.206311 44 1 0 -2.663314 4.517481 -1.128093 45 1 0 5.106135 -0.939151 2.285825 46 1 0 3.095955 -0.108349 -1.420030 47 1 0 7.239312 -0.232990 1.299822 48 1 0 5.250604 0.600065 -2.426174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436909 0.000000 3 F 8.748963 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082427 3.622699 6.201606 2.933887 0.000000 6 N 2.562503 5.332891 8.718927 3.128011 4.799536 7 N 5.939308 4.747279 6.551104 2.775887 1.351201 8 N 7.163238 4.982922 6.394302 4.786525 2.190105 9 N 9.353915 12.846961 15.793703 9.546541 11.068825 10 C 3.866019 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678915 2.965563 6.387354 2.407070 1.449358 13 C 5.018254 2.372638 4.138672 2.419706 2.918367 14 C 3.914631 4.098172 6.385160 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228889 1.352935 3.591432 3.737841 3.478724 17 C 6.258854 3.616673 3.612679 2.746364 3.664937 18 C 2.538597 6.255694 9.976343 4.400747 5.650312 19 C 6.534264 2.334420 2.344899 4.868036 4.519906 20 C 7.402942 4.111410 2.355364 4.135511 4.665475 21 C 5.965244 3.824606 6.104847 4.205182 1.342587 22 C 1.712817 6.005689 10.150421 5.144293 5.871083 23 C 7.495350 3.591094 1.340295 4.994166 5.001908 24 C 3.980067 7.633725 11.135698 5.195168 6.600185 25 C 7.080889 5.382013 6.622183 4.019266 2.089699 26 C 4.705557 8.721256 12.438764 6.561811 7.725751 27 C 4.975187 8.063042 11.079245 4.914185 6.679176 28 C 6.080283 9.996468 13.543610 7.483488 8.741925 29 C 6.293188 9.425727 12.301006 6.083568 7.828639 30 C 6.768105 10.318736 13.486556 7.282751 8.792808 31 C 8.193122 11.708963 14.746553 8.507413 10.028497 32 H 2.769298 2.339076 6.069834 3.304185 4.108989 33 H 3.283211 3.894019 7.443750 2.593845 2.073044 34 H 3.416218 2.308909 6.350449 3.354936 2.059554 35 H 4.380738 4.956295 6.942710 2.528820 5.192425 36 H 4.784360 3.910983 5.450529 3.101231 5.175767 37 H 3.818524 4.604530 7.068347 3.846454 5.940066 38 H 5.212963 4.606490 6.396418 0.977224 2.438637 39 H 6.468250 4.493885 4.498411 2.322930 3.858822 40 H 6.935522 2.570878 2.609187 5.840919 5.222569 41 H 8.358552 5.195308 2.598399 4.755335 5.460647 42 H 5.871170 3.451590 6.129388 4.880429 2.132232 43 H 2.447698 6.815496 11.109348 6.189219 6.696127 44 H 8.014989 6.383938 7.119395 4.613602 3.130920 45 H 4.437183 8.693310 12.674314 7.057905 7.971079 46 H 4.904181 7.445994 10.158075 3.987597 6.027262 47 H 6.780323 10.852726 14.535930 8.521807 9.646446 48 H 7.116507 9.905032 12.422585 6.238866 8.135367 6 7 8 9 10 6 N 0.000000 7 N 5.079856 0.000000 8 N 6.950663 2.254814 0.000000 9 N 7.611735 10.672018 12.655874 0.000000 10 C 3.229706 2.975671 4.499327 10.380230 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574083 2.427959 3.608926 10.418816 1.547212 13 C 4.671926 3.426354 4.411311 11.825712 1.535088 14 C 3.025942 5.382492 7.026889 10.100168 2.552972 15 C 1.298271 4.886955 6.492455 8.871568 2.557872 16 C 5.521370 4.314003 4.689494 12.924706 2.578071 17 C 5.500977 3.712000 4.733757 12.222435 2.548138 18 C 1.377212 5.982517 7.746250 6.865802 4.440608 19 C 6.852288 5.237904 5.242128 14.222888 3.868109 20 C 6.836345 4.740662 5.279385 13.577042 3.844191 21 C 6.045937 2.198878 1.323639 12.252339 3.604399 22 C 2.314735 6.472004 7.940533 7.775838 4.816678 23 C 7.397069 5.391273 5.495955 14.497078 4.333354 24 C 2.453501 6.693201 8.587749 5.395767 5.548768 25 C 6.388772 1.323839 1.353296 11.703403 4.126700 26 C 3.743440 7.869715 9.652440 4.833095 6.836893 27 C 2.829331 6.498191 8.572996 4.834835 5.608761 28 C 4.877906 8.726064 10.574807 3.510855 7.935337 29 C 4.214543 7.507047 9.595669 3.512382 6.900768 30 C 5.071859 8.568638 10.553604 2.592162 7.968592 31 C 6.466816 9.698862 11.688170 1.163175 9.285929 32 H 3.329170 4.968880 6.100528 10.939216 2.143944 33 H 2.951397 2.731716 4.162121 9.440825 2.159829 34 H 4.055901 3.303033 3.920212 11.101890 2.194045 35 H 2.795997 5.287997 7.172058 9.316136 2.830287 36 H 4.063478 5.509225 6.983898 11.064596 2.767393 37 H 3.259822 6.386860 7.986382 10.144227 3.502097 38 H 3.782859 1.921798 4.055494 9.709706 1.934187 39 H 5.274202 3.558436 4.967591 11.522065 2.707974 40 H 7.583497 6.073435 5.796774 15.061150 4.731064 41 H 7.578956 5.317155 5.866990 13.988819 4.713754 42 H 6.398836 3.228127 2.151990 12.861043 4.013758 43 H 3.358569 7.331850 8.682592 7.747650 5.836287 44 H 7.091812 2.103191 2.149762 11.860756 4.960893 45 H 4.107125 8.280687 9.906251 5.634147 7.129261 46 H 2.447848 5.758689 7.916562 5.654756 4.826961 47 H 5.844698 9.673977 11.445874 3.492344 8.914538 48 H 4.843764 7.645761 9.794760 3.495262 7.227346 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487228 0.000000 16 C 3.160082 3.103982 1.395712 3.825842 4.489544 17 C 3.570582 3.640904 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911358 4.279295 2.220710 19 C 4.439892 4.407132 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907736 2.534592 3.628696 6.126382 5.435248 22 C 3.914590 4.583066 6.195848 4.756197 2.439112 23 C 5.072914 5.090939 2.798387 5.183565 6.530078 24 C 4.940441 5.564974 7.047591 5.331955 3.584022 25 C 5.644013 3.477888 4.237363 6.572784 6.146235 26 C 6.171147 6.702808 8.342760 6.607134 4.731100 27 C 5.219853 5.814691 7.061209 5.377042 4.120820 28 C 7.362435 7.829597 9.446213 7.682267 5.978373 29 C 6.582194 7.081337 8.330983 6.648966 5.506442 30 C 7.544770 8.000475 9.446830 7.705917 6.308196 31 C 8.919257 9.322045 10.745918 9.012107 7.718877 32 H 1.094381 2.818763 2.631189 2.151243 2.107961 33 H 2.796148 1.093038 3.466374 4.145581 2.574813 34 H 2.766334 1.089913 2.829852 4.236489 3.124690 35 H 2.165782 4.183823 3.546453 1.090898 2.744482 36 H 2.172309 4.240566 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737251 3.781973 3.749275 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091750 3.427674 5.621358 6.467097 41 H 5.628820 5.714711 3.427687 5.392109 7.030744 42 H 5.099804 2.874880 3.935834 6.405302 5.620933 43 H 4.948971 5.461812 7.197637 5.796461 3.499177 44 H 6.491158 4.460857 5.035960 7.287603 6.982769 45 H 6.358551 6.880004 8.610888 6.914297 4.862312 46 H 4.565778 5.215158 6.215203 4.616348 3.711693 47 H 8.302436 8.732203 10.430364 8.657462 6.875670 48 H 7.044975 7.512883 8.580063 6.978078 6.136836 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643826 6.823297 0.000000 19 C 1.385239 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157795 2.425257 0.000000 21 C 3.768877 4.309855 6.818473 4.531546 4.997272 22 C 6.660012 7.299807 1.373659 8.012127 8.564894 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918211 7.803903 1.470273 9.269668 9.172498 25 C 4.903521 4.348009 7.244136 5.577256 5.081570 26 C 9.130885 9.162284 2.511288 10.496561 10.527545 27 C 8.118171 7.584773 2.481637 9.420180 8.956431 28 C 10.326416 10.156630 3.780551 11.684696 11.534948 29 C 9.439059 8.753245 3.761651 10.724044 10.114583 30 C 10.470781 9.979481 4.273668 11.794270 11.353717 31 C 11.816162 11.197152 5.702636 13.125249 12.561717 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125303 4.782727 4.170701 5.120300 35 H 4.560348 3.845789 4.092856 5.579792 4.996951 36 H 3.363648 3.002814 5.346057 4.145048 3.845477 37 H 4.539225 4.631411 4.297475 5.500435 5.576097 38 H 4.025096 2.908346 4.931037 5.081362 4.228723 39 H 3.351861 1.084131 6.616181 3.867547 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927483 3.401013 1.084135 42 H 3.698924 4.800971 7.092642 4.389428 5.367630 43 H 7.578426 8.339428 2.219835 8.919571 9.591039 44 H 5.790827 4.899522 7.948309 6.361024 5.539917 45 H 9.254453 9.554137 2.745156 10.622542 10.893527 46 H 7.355390 6.624946 2.668191 8.612474 7.985050 47 H 11.257847 11.186772 4.656491 12.624904 12.563845 48 H 9.778532 8.835351 4.629256 11.008864 10.163564 21 22 23 24 25 21 C 0.000000 22 C 6.875250 0.000000 23 C 5.072191 8.852160 0.000000 24 C 7.805584 2.539338 9.806883 0.000000 25 C 2.089706 7.664056 5.631438 7.930216 0.000000 26 C 8.856925 3.029357 11.108793 1.403345 9.055486 27 C 7.956369 3.776027 9.766132 1.402929 7.724429 28 C 9.889646 4.412639 12.213306 2.425529 9.874095 29 C 9.088961 4.958486 11.000626 2.426025 8.664288 30 C 9.999919 5.220285 12.170211 2.803607 9.700642 31 C 11.223461 6.625638 13.440791 4.232593 10.773584 32 H 4.948962 4.213326 4.838797 5.688320 6.037982 33 H 3.201964 3.824654 6.133012 4.641709 3.870378 34 H 2.648003 4.605614 5.111624 6.043718 4.137128 35 H 6.404070 4.865815 5.735764 4.895353 6.522055 36 H 6.152007 5.780721 4.323226 6.395748 6.579455 37 H 7.008179 4.632916 5.936800 5.357814 7.591617 38 H 3.679107 5.669676 5.131060 5.619068 3.143054 39 H 4.692619 7.283770 3.373841 7.427690 4.288524 40 H 5.042620 8.511473 2.162420 9.983784 6.325021 41 H 5.782200 9.438060 2.144950 9.846245 5.548938 42 H 1.081164 6.942573 5.166388 8.195482 3.149279 43 H 7.612269 1.080614 9.823252 2.949015 8.470717 44 H 3.135245 8.483089 6.222870 8.493029 1.081409 45 H 9.018938 2.733373 11.352808 2.164891 9.444935 46 H 7.344911 4.039224 8.860525 2.146571 7.005446 47 H 10.747026 5.073337 13.203918 3.408825 10.792111 48 H 9.408064 5.900110 11.153526 3.409494 8.755097 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809174 6.140476 8.076869 7.519651 8.393290 33 H 5.726229 4.944985 6.825824 6.182832 7.027883 34 H 7.074136 6.498736 8.292045 7.805527 8.620813 35 H 6.231077 4.686028 7.171645 5.872449 7.023141 36 H 7.688586 6.364396 8.747744 7.604525 8.716482 37 H 6.514643 5.552961 7.612906 6.804310 7.744584 38 H 6.945546 5.268728 7.798553 6.343912 7.541447 39 H 8.815692 7.029208 9.702190 8.105255 9.391202 40 H 11.151704 10.242949 12.388796 11.574230 12.588351 41 H 11.226539 9.499988 12.161286 10.580455 11.872494 42 H 9.178034 8.508155 10.291337 9.696788 10.532859 43 H 2.922754 4.322019 4.258671 5.322868 5.301755 44 H 9.617066 8.136551 10.323311 8.953956 10.023325 45 H 1.085013 3.404505 2.130823 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344763 3.257868 0.000000 34 H 9.981564 2.609183 1.779648 0.000000 35 H 8.265170 3.059496 4.253878 4.743353 0.000000 36 H 9.995847 2.499026 4.713880 4.530876 1.776339 37 H 9.054172 2.476454 4.852335 4.878296 1.774386 38 H 8.707990 4.034412 2.593436 3.459704 3.483185 39 H 10.540154 4.309261 4.529279 4.583336 3.537610 40 H 13.946079 4.494158 6.149472 4.651480 6.451205 41 H 13.017688 5.796714 6.603376 6.120598 5.557132 42 H 11.802712 4.912390 3.586336 2.548796 6.839655 43 H 6.636518 5.146416 4.666352 5.387871 5.922139 44 H 10.998622 6.969317 4.764617 5.189278 7.117448 45 H 4.581840 6.841816 5.922765 7.089327 6.698106 46 H 4.598653 5.572184 4.465051 5.996975 3.825651 47 H 2.674798 8.955080 7.710643 9.129128 8.192134 48 H 2.675887 8.048529 6.678297 8.332577 6.087676 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817124 0.000000 39 H 3.153661 4.698824 2.421697 0.000000 40 H 4.950458 6.147348 6.059181 4.950864 0.000000 41 H 4.513225 6.281186 4.778152 2.500402 4.299670 42 H 6.418895 7.185360 4.509748 5.359437 4.681573 43 H 6.816083 5.593356 6.664914 8.344931 9.350641 44 H 7.263226 8.337615 3.667692 4.675051 7.143759 45 H 8.000796 6.729406 7.468109 9.319563 11.188600 46 H 5.531552 4.937901 4.364674 6.012988 9.487870 47 H 9.734416 8.528099 8.826521 10.759003 13.290953 48 H 7.849126 7.215638 6.434423 8.081265 11.917083 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483427 7.606901 0.000000 44 H 5.818820 4.166166 9.291840 0.000000 45 H 11.664052 9.217140 2.261061 10.089301 0.000000 46 H 8.481968 7.961156 4.792164 7.392747 4.297024 47 H 13.211957 11.101129 4.708321 11.248278 2.453836 48 H 10.525174 10.105587 6.344589 8.925316 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740322 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801020211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 3400 3184. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 217. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000428 -0.000002441 -0.000001652 2 9 0.000000348 -0.000001748 -0.000000321 3 9 -0.000000127 0.000001086 0.000000244 4 8 -0.000000111 0.000001058 0.000000402 5 7 -0.000000035 -0.000000741 0.000002348 6 7 0.000000097 -0.000000297 -0.000001127 7 7 0.000000102 0.000000372 0.000002749 8 7 -0.000000002 -0.000000962 0.000004261 9 7 -0.000000326 0.000001794 -0.000000456 10 6 0.000000025 0.000000025 0.000000153 11 6 0.000000068 -0.000000312 -0.000001216 12 6 0.000000163 -0.000001126 0.000001070 13 6 -0.000000003 0.000000358 0.000000103 14 6 -0.000000071 0.000000773 -0.000002181 15 6 0.000000250 -0.000000704 -0.000001197 16 6 -0.000000037 -0.000000603 0.000000062 17 6 -0.000000352 0.000001516 0.000000325 18 6 0.000000137 -0.000000854 -0.000001300 19 6 0.000000102 -0.000000356 -0.000000063 20 6 -0.000000393 0.000001774 0.000000493 21 6 0.000000008 -0.000001082 0.000003034 22 6 0.000000453 -0.000002151 -0.000001535 23 6 -0.000000161 0.000000876 0.000000155 24 6 0.000000194 -0.000000350 -0.000001006 25 6 -0.000000303 0.000000136 0.000004185 26 6 0.000000238 -0.000001004 -0.000001342 27 6 -0.000000135 0.000000879 -0.000000844 28 6 0.000000000 -0.000000525 -0.000001017 29 6 -0.000000274 0.000001396 -0.000000555 30 6 -0.000000068 0.000000815 -0.000000855 31 6 -0.000000229 0.000001285 -0.000000617 32 1 0.000000259 -0.000001007 -0.000001499 33 1 0.000000204 -0.000001121 0.000001083 34 1 0.000000275 -0.000001858 0.000000807 35 1 -0.000000219 0.000001555 -0.000001847 36 1 -0.000000142 0.000001195 -0.000002097 37 1 -0.000000015 0.000000550 -0.000003081 38 1 -0.000000331 0.000001279 0.000001361 39 1 -0.000000393 0.000002252 0.000000600 40 1 0.000000218 -0.000001089 -0.000000252 41 1 -0.000000510 0.000002715 0.000000656 42 1 0.000000359 -0.000002191 0.000002734 43 1 0.000000594 -0.000002900 -0.000001693 44 1 -0.000000319 0.000000913 0.000004736 45 1 0.000000425 -0.000001950 -0.000001655 46 1 -0.000000209 0.000001373 -0.000000542 47 1 0.000000249 -0.000000986 -0.000001318 48 1 -0.000000432 0.000002382 -0.000000292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004736 RMS 0.000001282 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 0.000000055 Search for a local minimum. Step number 206 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 206 DE= -2.14D-11 DEPred=-2.21D-11 R= 9.65D-01 Trust test= 9.65D-01 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 206 205 204 203 202 201 200 199 198 197 RFO step: Lambda=-4.63677096D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.40388 0.59612 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003561 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 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3.14088 D98 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D101 -3.13678 -0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D102 0.01186 -0.00000 -0.00001 -0.00000 -0.00001 0.01185 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13033 -0.00000 -0.00001 0.00000 -0.00001 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D111 3.13249 -0.00000 0.00001 -0.00000 0.00001 3.13250 D112 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 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 0.000036 0.000004 NO Predicted change in Energy=-3.067169D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572127 2 9 0 -3.568668 -1.110790 1.745517 3 9 0 -7.012476 -1.111385 -1.421985 4 8 0 -0.870878 0.268625 -1.268136 5 7 0 -2.116379 2.042200 0.709453 6 7 0 1.546303 -1.023602 0.239132 7 7 0 -1.807979 2.736012 -0.408250 8 7 0 -3.470228 3.763713 0.716449 9 7 0 8.641676 0.969526 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888938 -1.569575 0.262742 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929582 15 6 0 0.475066 -1.390089 0.874463 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517896 -0.263996 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850770 -0.476839 -2.109092 21 6 0 -3.108924 2.666774 1.363137 22 6 0 2.400800 -1.320533 2.369781 23 6 0 -5.723943 -0.900684 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756350 -0.359986 26 6 0 5.123705 -0.597722 1.256080 27 6 0 4.007697 -0.131744 -0.833820 28 6 0 6.332108 -0.203679 0.705800 29 6 0 5.211376 0.264006 -1.395389 30 6 0 6.383514 0.231326 -0.627071 31 6 0 7.628231 0.638171 -1.199049 32 1 0 -1.532964 -2.012615 1.028650 33 1 0 -0.366514 1.026409 1.160734 34 1 0 -1.844484 0.412607 1.939193 35 1 0 -0.148430 -2.116434 -1.697667 36 1 0 -1.795878 -2.689940 -1.362425 37 1 0 -0.407195 -3.492163 -0.607321 38 1 0 -1.058945 1.225544 -1.330612 39 1 0 -2.811905 0.059099 -2.526914 40 1 0 -5.991245 -1.450697 0.954949 41 1 0 -5.211341 -0.319951 -3.119401 42 1 0 -3.524135 2.297213 2.290467 43 1 0 3.083842 -1.358021 3.206306 44 1 0 -2.663332 4.517487 -1.128061 45 1 0 5.106115 -0.939030 2.285863 46 1 0 3.095981 -0.108461 -1.420069 47 1 0 7.239294 -0.232884 1.299858 48 1 0 5.250633 0.599940 -2.426214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082421 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799541 7 N 5.939305 4.747275 6.551100 2.775889 1.351201 8 N 7.163232 4.982915 6.394294 4.786526 2.190105 9 N 9.353917 12.846965 15.793708 9.546549 11.068844 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824600 6.104843 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144292 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195172 6.600191 25 C 7.080884 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721247 12.438761 6.561803 7.725724 27 C 4.975188 8.063053 11.079253 4.914207 6.679225 28 C 6.080283 9.996461 13.543608 7.483483 8.741907 29 C 6.293189 9.425738 12.301015 6.083587 7.828687 30 C 6.768107 10.318739 13.486560 7.282758 8.792823 31 C 8.193123 11.708966 14.746557 8.507420 10.028515 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308909 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942712 2.528821 5.192427 36 H 4.784362 3.910985 5.450530 3.101230 5.175766 37 H 3.818528 4.604531 7.068346 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871161 3.451585 6.129386 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014986 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693293 12.674308 7.057889 7.971024 46 H 4.904183 7.446015 10.158088 3.987637 6.027347 47 H 6.780323 10.852713 14.535926 8.521796 9.646410 48 H 7.116508 9.905050 12.422598 6.238895 8.135441 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611735 10.672043 12.655903 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574086 2.427959 3.608926 10.418828 1.547212 13 C 4.671928 3.426351 4.411308 11.825718 1.535088 14 C 3.025941 5.382492 7.026888 10.100162 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689487 12.924711 2.578071 17 C 5.500979 3.711998 4.733754 12.222442 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852289 5.237899 5.242120 14.222893 3.868109 20 C 6.836348 4.740659 5.279381 13.577048 3.844191 21 C 6.045941 2.198878 1.323639 12.252362 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397070 5.391269 5.495948 14.497083 4.333354 24 C 2.453501 6.693211 8.587758 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703434 4.126699 26 C 3.743443 7.869691 9.652409 4.833095 6.836884 27 C 2.829329 6.498248 8.573056 4.834835 5.608779 28 C 4.877908 8.726048 10.574786 3.510855 7.935331 29 C 4.214541 7.507104 9.595731 3.512382 6.900784 30 C 5.071859 8.568658 10.553626 2.592162 7.968597 31 C 6.466816 9.698885 11.688197 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440838 2.159829 34 H 4.055902 3.303033 3.920211 11.101899 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983896 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144217 3.502097 38 H 3.782866 1.921800 4.055495 9.709721 1.934187 39 H 5.274205 3.558436 4.967591 11.522072 2.707974 40 H 7.583498 6.073430 5.796764 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398838 3.228127 2.151990 12.861062 4.013758 43 H 3.358569 7.331851 8.682591 7.747654 5.836286 44 H 7.091821 2.103190 2.149762 11.860792 4.960892 45 H 4.107130 8.280633 9.906185 5.634146 7.129244 46 H 2.447842 5.758787 7.916662 5.654756 4.826993 47 H 5.844700 9.673941 11.445830 3.492344 8.914526 48 H 4.843761 7.645848 9.794856 3.495262 7.227371 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477887 4.237359 6.572784 6.146236 26 C 6.171150 6.702786 8.342754 6.607150 4.731102 27 C 5.219851 5.814727 7.061223 5.377020 4.120819 28 C 7.362437 7.829581 9.446209 7.682279 5.978374 29 C 6.582192 7.081370 8.330997 6.648946 5.506441 30 C 7.544770 8.000485 9.446834 7.705912 6.308196 31 C 8.919257 9.322056 10.745923 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737250 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358558 6.879961 8.610876 6.914328 4.862316 46 H 4.565773 5.215221 6.215227 4.616305 3.711690 47 H 8.302440 8.732175 10.430355 8.657481 6.875672 48 H 7.044970 7.512933 8.580083 6.978045 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997270 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577248 5.081565 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118183 7.584786 2.481637 9.420190 8.956442 28 C 10.326411 10.156628 3.780551 11.684692 11.534947 29 C 9.439071 8.753257 3.761651 10.724055 10.114594 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816167 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845790 4.092856 5.579794 4.996953 36 H 3.363650 3.002812 5.346057 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698921 4.800972 7.092641 4.389424 5.367630 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539910 45 H 9.254440 9.554129 2.745158 10.622532 10.893521 46 H 7.355411 6.624967 2.668191 8.612491 7.985067 47 H 11.257838 11.186766 4.656491 12.624897 12.563841 48 H 9.778550 8.835370 4.629256 11.008879 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072187 8.852158 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631431 7.930227 0.000000 26 C 8.856895 3.029356 11.108790 1.403345 9.055458 27 C 7.956421 3.776029 9.766142 1.402929 7.724492 28 C 9.889625 4.412638 12.213304 2.425529 9.874078 29 C 9.089013 4.958488 11.000636 2.426025 8.664352 30 C 9.999936 5.220286 12.170215 2.803607 9.700666 31 C 11.223482 6.625640 13.440796 4.232593 10.773612 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824652 6.133011 4.641713 3.870379 34 H 2.648002 4.605607 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735766 4.895352 6.522057 36 H 6.152005 5.780722 4.323226 6.395747 6.579453 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669678 5.131057 5.619076 3.143056 39 H 4.692621 7.283770 3.373841 7.427694 4.288523 40 H 5.042614 8.511470 2.162420 9.983784 6.325012 41 H 5.782199 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166385 8.195485 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222861 8.493042 1.081409 45 H 9.018875 2.733370 11.352800 2.164892 9.444874 46 H 7.344999 4.039227 8.860541 2.146571 7.005551 47 H 10.746983 5.073336 13.203913 3.408825 10.792070 48 H 9.408144 5.900113 11.153540 3.409494 8.755196 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140472 8.076871 7.519647 8.393289 33 H 5.726203 4.945027 6.825806 6.182870 7.027893 34 H 7.074113 6.498765 8.292028 7.805555 8.620819 35 H 6.231093 4.686003 7.171657 5.872426 7.023136 36 H 7.688601 6.364376 8.747755 7.604505 8.716478 37 H 6.514669 5.552926 7.612924 6.804278 7.744577 38 H 6.945534 5.268766 7.798546 6.343948 7.541460 39 H 8.815689 7.029222 9.702189 8.105268 9.391208 40 H 11.151698 10.242958 12.388792 11.574240 12.588353 41 H 11.226539 9.499998 12.161287 10.580465 11.872500 42 H 9.178003 8.508202 10.291314 9.696835 10.532873 43 H 2.922752 4.322023 4.258670 5.322873 5.301758 44 H 9.617039 8.136619 10.323294 8.954026 10.023352 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257869 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530876 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483186 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017694 5.796713 6.603376 6.120599 5.557134 42 H 11.802729 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666352 5.387866 5.922139 44 H 10.998655 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841823 5.922714 7.089283 6.698137 46 H 4.598653 5.572177 4.465125 5.997028 3.825600 47 H 2.674798 8.955083 7.710610 9.129098 8.192154 48 H 2.675887 8.048523 6.678354 8.332620 6.087639 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000825 6.729457 7.468081 9.319556 11.188590 46 H 5.531513 4.937837 4.364743 6.013011 9.487886 47 H 9.734434 8.528131 8.826503 10.758998 13.290944 48 H 7.849094 7.215587 6.434477 8.081285 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664048 9.217076 2.261052 10.089240 0.000000 46 H 8.481983 7.961236 4.792171 7.392858 4.297025 47 H 13.211954 11.101085 4.708318 11.248236 2.453834 48 H 10.525189 10.105660 6.344595 8.925425 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799081478 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 747. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 2532 2095. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 747. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.51D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000482 -0.000002374 -0.000001606 2 9 0.000000338 -0.000001752 -0.000000315 3 9 -0.000000158 0.000001091 0.000000238 4 8 -0.000000204 0.000001114 0.000000462 5 7 0.000000174 -0.000000867 0.000002312 6 7 0.000000134 -0.000000181 -0.000001103 7 7 -0.000000155 0.000000338 0.000002886 8 7 0.000000102 -0.000000775 0.000004003 9 7 -0.000000288 0.000001798 -0.000000477 10 6 0.000000026 0.000000071 0.000000135 11 6 0.000000089 -0.000000286 -0.000001216 12 6 0.000000148 -0.000001019 0.000001057 13 6 -0.000000020 0.000000337 0.000000197 14 6 -0.000000083 0.000000812 -0.000002116 15 6 0.000000171 -0.000000822 -0.000001303 16 6 0.000000045 -0.000000593 -0.000000060 17 6 -0.000000342 0.000001518 0.000000349 18 6 0.000000222 -0.000000921 -0.000001236 19 6 0.000000045 -0.000000347 -0.000000104 20 6 -0.000000363 0.000001775 0.000000477 21 6 0.000000065 -0.000001267 0.000003064 22 6 0.000000448 -0.000002134 -0.000001611 23 6 -0.000000161 0.000000843 0.000000210 24 6 0.000000049 -0.000000366 -0.000001127 25 6 -0.000000306 0.000000289 0.000004137 26 6 0.000000220 -0.000001032 -0.000001353 27 6 -0.000000127 0.000000880 -0.000000681 28 6 0.000000145 -0.000000489 -0.000001170 29 6 -0.000000281 0.000001437 -0.000000539 30 6 -0.000000122 0.000000747 -0.000000750 31 6 -0.000000219 0.000001322 -0.000000608 32 1 0.000000227 -0.000001021 -0.000001522 33 1 0.000000176 -0.000001105 0.000001092 34 1 0.000000300 -0.000001879 0.000000793 35 1 -0.000000209 0.000001558 -0.000001864 36 1 -0.000000158 0.000001186 -0.000002114 37 1 0.000000007 0.000000529 -0.000003083 38 1 -0.000000275 0.000001188 0.000001410 39 1 -0.000000409 0.000002241 0.000000604 40 1 0.000000215 -0.000001084 -0.000000257 41 1 -0.000000505 0.000002712 0.000000668 42 1 0.000000304 -0.000002274 0.000002844 43 1 0.000000573 -0.000002897 -0.000001699 44 1 -0.000000315 0.000000902 0.000004743 45 1 0.000000416 -0.000001988 -0.000001632 46 1 -0.000000223 0.000001395 -0.000000534 47 1 0.000000223 -0.000001005 -0.000001351 48 1 -0.000000420 0.000002396 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004743 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000163 RMS 0.000000021 Search for a local minimum. Step number 207 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 207 DE= -3.18D-12 DEPred=-3.07D-11 R= 1.04D-01 Trust test= 1.04D-01 RLast= 1.20D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 207 206 205 204 203 202 201 200 199 198 RFO step: Lambda=-4.22482875D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.79969 0.20031 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 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 -0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 -0.00000 0.00000 -0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19240 0.00000 -0.00000 0.00000 -0.00000 2.19240 A39 2.08301 0.00000 -0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 -0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 -0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 -0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 -0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 -0.00000 0.00000 0.00000 2.09459 A54 1.92778 0.00000 -0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 0.00000 2.21117 A57 1.92311 0.00000 -0.00000 0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00280 0.00000 -0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 -0.00000 0.00000 -0.00000 2.10986 A70 2.10104 0.00000 -0.00000 0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 0.00000 2.07227 A72 2.10997 0.00000 -0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 0.00000 2.10030 A75 2.09165 -0.00000 -0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 -0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 0.00000 -0.00000 0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 -0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 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0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 -0.00000 0.00000 0.00000 -0.00088 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=-1.769587D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720582 2.572128 2 9 0 -3.568668 -1.110787 1.745519 3 9 0 -7.012477 -1.111385 -1.421982 4 8 0 -0.870878 0.268622 -1.268138 5 7 0 -2.116378 2.042201 0.709449 6 7 0 1.546303 -1.023603 0.239133 7 7 0 -1.807977 2.736011 -0.408255 8 7 0 -3.470225 3.763714 0.716443 9 7 0 8.641674 0.969533 -1.663922 10 6 0 -1.557700 -0.217215 -0.142854 11 6 0 -0.888938 -1.569576 0.262743 12 6 0 -1.426308 0.804081 1.011943 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805619 -2.526567 -0.929579 15 6 0 0.475066 -1.390089 0.874464 16 6 0 -3.968622 -0.892779 0.471571 17 6 0 -3.517897 -0.263998 -1.770260 18 6 0 2.648260 -0.974212 1.063732 19 6 0 -5.305125 -1.117975 0.185333 20 6 0 -4.850770 -0.476842 -2.109092 21 6 0 -3.108922 2.666776 1.363132 22 6 0 2.400800 -1.320534 2.369781 23 6 0 -5.723943 -0.900685 -1.119199 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650076 3.756349 -0.359992 26 6 0 5.123707 -0.597735 1.256077 27 6 0 4.007694 -0.131730 -0.833815 28 6 0 6.332110 -0.203690 0.705797 29 6 0 5.211372 0.264022 -1.395384 30 6 0 6.383512 0.231329 -0.627070 31 6 0 7.628229 0.638176 -1.199047 32 1 0 -1.532965 -2.012614 1.028652 33 1 0 -0.366513 1.026409 1.160731 34 1 0 -1.844483 0.412609 1.939191 35 1 0 -0.148430 -2.116438 -1.697665 36 1 0 -1.795879 -2.689943 -1.362422 37 1 0 -0.407196 -3.492166 -0.607316 38 1 0 -1.058944 1.225541 -1.330614 39 1 0 -2.811905 0.059095 -2.526915 40 1 0 -5.991245 -1.450694 0.954952 41 1 0 -5.211341 -0.319955 -3.119400 42 1 0 -3.524133 2.297217 2.290463 43 1 0 3.083843 -1.358021 3.206307 44 1 0 -2.663328 4.517485 -1.128068 45 1 0 5.106119 -0.939055 2.285856 46 1 0 3.095975 -0.108438 -1.420061 47 1 0 7.239297 -0.232906 1.299851 48 1 0 5.250627 0.599967 -2.426205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082423 3.622695 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128015 4.799539 7 N 5.939306 4.747275 6.551100 2.775889 1.351201 8 N 7.163234 4.982915 6.394295 4.786526 2.190105 9 N 9.353916 12.846964 15.793707 9.546548 11.068838 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965239 3.824600 6.104843 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144293 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135700 5.195172 6.600189 25 C 7.080886 5.382007 6.622175 4.019268 2.089699 26 C 4.705557 8.721248 12.438762 6.561805 7.725729 27 C 4.975188 8.063050 11.079252 4.914202 6.679213 28 C 6.080283 9.996462 13.543609 7.483484 8.741909 29 C 6.293189 9.425735 12.301014 6.083583 7.828675 30 C 6.768106 10.318737 13.486559 7.282756 8.792819 31 C 8.193123 11.708965 14.746557 8.507419 10.028510 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942713 2.528822 5.192426 36 H 4.784361 3.910986 5.450530 3.101229 5.175766 37 H 3.818527 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606489 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871163 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189220 6.696126 44 H 8.014987 6.383932 7.119386 4.613603 3.130920 45 H 4.437183 8.693295 12.674309 7.057892 7.971035 46 H 4.904183 7.446011 10.158086 3.987629 6.027328 47 H 6.780323 10.852715 14.535927 8.521798 9.646416 48 H 7.116508 9.905045 12.422596 6.238889 8.135424 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611735 10.672036 12.655895 0.000000 10 C 3.229707 2.975671 4.499327 10.380234 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574084 2.427959 3.608926 10.418824 1.547212 13 C 4.671927 3.426352 4.411308 11.825717 1.535088 14 C 3.025942 5.382493 7.026888 10.100164 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521371 4.314000 4.689487 12.924709 2.578071 17 C 5.500979 3.711999 4.733754 12.222441 2.548138 18 C 1.377212 5.982520 7.746252 6.865803 4.440608 19 C 6.852289 5.237900 5.242120 14.222891 3.868109 20 C 6.836348 4.740660 5.279381 13.577048 3.844191 21 C 6.045940 2.198878 1.323639 12.252355 3.604398 22 C 2.314734 6.472005 7.940532 7.775839 4.816677 23 C 7.397070 5.391269 5.495948 14.497082 4.333354 24 C 2.453501 6.693208 8.587756 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703427 4.126699 26 C 3.743442 7.869695 9.652415 4.833095 6.836886 27 C 2.829329 6.498236 8.573042 4.834835 5.608774 28 C 4.877907 8.726051 10.574789 3.510855 7.935332 29 C 4.214541 7.507091 9.595717 3.512382 6.900780 30 C 5.071859 8.568652 10.553620 2.592162 7.968595 31 C 6.466816 9.698879 11.688190 1.163175 9.285933 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951399 2.731716 4.162122 9.440833 2.159829 34 H 4.055901 3.303034 3.920211 11.101895 2.194045 35 H 2.795996 5.287999 7.172059 9.316131 2.830288 36 H 4.063477 5.509224 6.983896 11.064591 2.767392 37 H 3.259821 6.386861 7.986381 10.144221 3.502097 38 H 3.782865 1.921800 4.055495 9.709718 1.934187 39 H 5.274205 3.558437 4.967591 11.522072 2.707974 40 H 7.583498 6.073431 5.796765 15.061153 4.731064 41 H 7.578959 5.317154 5.866986 13.988825 4.713754 42 H 6.398837 3.228127 2.151990 12.861056 4.013758 43 H 3.358569 7.331852 8.682592 7.747653 5.836286 44 H 7.091819 2.103190 2.149761 11.860784 4.960892 45 H 4.107129 8.280643 9.906198 5.634146 7.129247 46 H 2.447844 5.758766 7.916640 5.654756 4.826986 47 H 5.844700 9.673948 11.445838 3.492344 8.914528 48 H 4.843762 7.645829 9.794835 3.495262 7.227365 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564975 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171150 6.702789 8.342755 6.607147 4.731101 27 C 5.219851 5.814718 7.061220 5.377025 4.120819 28 C 7.362436 7.829583 9.446209 7.682277 5.978374 29 C 6.582192 7.081362 8.330994 6.648951 5.506441 30 C 7.544770 8.000481 9.446833 7.705914 6.308196 31 C 8.919257 9.322052 10.745922 9.012103 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358557 6.879969 8.610878 6.914322 4.862315 46 H 4.565774 5.215207 6.215222 4.616314 3.711690 47 H 8.302439 8.732179 10.430357 8.657478 6.875672 48 H 7.044971 7.512921 8.580079 6.978053 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172500 25 C 4.903515 4.348007 7.244140 5.577248 5.081566 26 C 9.130879 9.162282 2.511288 10.496556 10.527543 27 C 8.118180 7.584783 2.481637 9.420188 8.956440 28 C 10.326412 10.156629 3.780551 11.684692 11.534947 29 C 9.439068 8.753255 3.761651 10.724052 10.114592 30 C 10.470784 9.979485 4.273669 11.794272 11.353722 31 C 11.816165 11.197157 5.702636 13.125252 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125304 4.782724 4.170701 5.120301 35 H 4.560350 3.845791 4.092856 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092641 4.389424 5.367630 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899519 7.948314 6.361016 5.539911 45 H 9.254442 9.554131 2.745157 10.622533 10.893523 46 H 7.355407 6.624964 2.668191 8.612488 7.985064 47 H 11.257839 11.186768 4.656491 12.624898 12.563842 48 H 9.778546 8.835367 4.629256 11.008876 10.163577 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805588 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631432 7.930224 0.000000 26 C 8.856900 3.029356 11.108790 1.403345 9.055464 27 C 7.956409 3.776029 9.766140 1.402929 7.724478 28 C 9.889628 4.412638 12.213305 2.425529 9.874081 29 C 9.089001 4.958488 11.000634 2.426025 8.664338 30 C 9.999931 5.220286 12.170214 2.803607 9.700660 31 C 11.223476 6.625639 13.440795 4.232593 10.773605 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641711 3.870379 34 H 2.648002 4.605608 5.111624 6.043717 4.137127 35 H 6.404071 4.865815 5.735767 4.895353 6.522057 36 H 6.152005 5.780721 4.323227 6.395748 6.579453 37 H 7.008177 4.632919 5.936800 5.357815 7.591617 38 H 3.679108 5.669679 5.131057 5.619075 3.143055 39 H 4.692620 7.283770 3.373841 7.427693 4.288523 40 H 5.042614 8.511470 2.162420 9.983784 6.325013 41 H 5.782199 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942568 5.166385 8.195483 3.149278 43 H 7.612268 1.080614 9.823250 2.949015 8.470720 44 H 3.135245 8.483090 6.222862 8.493040 1.081409 45 H 9.018887 2.733371 11.352802 2.164892 9.444886 46 H 7.344980 4.039226 8.860538 2.146571 7.005528 47 H 10.746990 5.073336 13.203914 3.408825 10.792077 48 H 9.408126 5.900112 11.153538 3.409494 8.755175 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726207 4.945016 6.825808 6.182860 7.027889 34 H 7.074116 6.498757 8.292030 7.805547 8.620816 35 H 6.231090 4.686008 7.171655 5.872431 7.023137 36 H 7.688598 6.364380 8.747753 7.604510 8.716479 37 H 6.514665 5.552935 7.612922 6.804286 7.744580 38 H 6.945537 5.268758 7.798548 6.343941 7.541458 39 H 8.815690 7.029220 9.702190 8.105266 9.391207 40 H 11.151699 10.242956 12.388792 11.574237 12.588352 41 H 11.226539 9.499997 12.161287 10.580464 11.872500 42 H 9.178008 8.508191 10.291317 9.696824 10.532868 43 H 2.922752 4.322022 4.258670 5.322872 5.301757 44 H 9.617044 8.136604 10.323297 8.954011 10.023346 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344770 3.257869 0.000000 34 H 9.981568 2.609182 1.779648 0.000000 35 H 8.265165 3.059497 4.253877 4.743353 0.000000 36 H 9.995843 2.499027 4.713879 4.530877 1.776339 37 H 9.054167 2.476453 4.852335 4.878295 1.774386 38 H 8.708002 4.034412 2.593437 3.459705 3.483187 39 H 10.540160 4.309260 4.529279 4.583337 3.537612 40 H 13.946081 4.494157 6.149471 4.651479 6.451208 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802723 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666352 5.387867 5.922138 44 H 10.998647 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841821 5.922723 7.089290 6.698130 46 H 4.598653 5.572178 4.465108 5.997016 3.825611 47 H 2.674798 8.955082 7.710615 9.129103 8.192150 48 H 2.675887 8.048524 6.678340 8.332609 6.087647 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593357 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143750 45 H 8.000819 6.729447 7.468087 9.319558 11.188591 46 H 5.531521 4.937852 4.364729 6.013007 9.487883 47 H 9.734431 8.528126 8.826507 10.759000 13.290945 48 H 7.849101 7.215599 6.434466 8.081281 11.917094 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664050 9.217088 2.261053 10.089252 0.000000 46 H 8.481981 7.961218 4.792169 7.392835 4.297024 47 H 13.211955 11.101093 4.708318 11.248245 2.453835 48 H 10.525187 10.105643 6.344593 8.925402 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799768032 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.66D-15 for 749. Iteration 1 A*A^-1 deviation from orthogonality is 2.51D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 749. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2258 2098. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.95D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000500 -0.000002390 -0.000001591 2 9 0.000000334 -0.000001754 -0.000000326 3 9 -0.000000183 0.000001087 0.000000230 4 8 -0.000000225 0.000001126 0.000000480 5 7 0.000000273 -0.000000862 0.000002189 6 7 0.000000188 -0.000000167 -0.000001100 7 7 -0.000000227 0.000000301 0.000003027 8 7 0.000000070 -0.000000650 0.000003920 9 7 -0.000000345 0.000001769 -0.000000452 10 6 0.000000005 0.000000084 0.000000151 11 6 0.000000074 -0.000000274 -0.000001235 12 6 0.000000113 -0.000000955 0.000001066 13 6 -0.000000027 0.000000317 0.000000195 14 6 -0.000000083 0.000000816 -0.000002115 15 6 0.000000129 -0.000000827 -0.000001298 16 6 0.000000076 -0.000000583 -0.000000091 17 6 -0.000000321 0.000001519 0.000000382 18 6 0.000000258 -0.000000931 -0.000001207 19 6 0.000000050 -0.000000352 -0.000000096 20 6 -0.000000353 0.000001783 0.000000470 21 6 0.000000120 -0.000001369 0.000003087 22 6 0.000000453 -0.000002107 -0.000001664 23 6 -0.000000160 0.000000842 0.000000215 24 6 -0.000000017 -0.000000366 -0.000001154 25 6 -0.000000279 0.000000234 0.000004139 26 6 0.000000123 -0.000001022 -0.000001346 27 6 -0.000000144 0.000000824 -0.000000606 28 6 0.000000151 -0.000000524 -0.000000956 29 6 -0.000000494 0.000001402 -0.000000662 30 6 -0.000000259 0.000000702 -0.000000695 31 6 0.000000180 0.000001459 -0.000000790 32 1 0.000000232 -0.000001025 -0.000001520 33 1 0.000000157 -0.000001109 0.000001095 34 1 0.000000308 -0.000001877 0.000000790 35 1 -0.000000209 0.000001557 -0.000001868 36 1 -0.000000155 0.000001189 -0.000002112 37 1 0.000000011 0.000000523 -0.000003084 38 1 -0.000000256 0.000001182 0.000001385 39 1 -0.000000416 0.000002240 0.000000610 40 1 0.000000212 -0.000001089 -0.000000252 41 1 -0.000000505 0.000002714 0.000000664 42 1 0.000000278 -0.000002291 0.000002895 43 1 0.000000556 -0.000002898 -0.000001707 44 1 -0.000000318 0.000000919 0.000004732 45 1 0.000000430 -0.000001959 -0.000001626 46 1 -0.000000191 0.000001378 -0.000000545 47 1 0.000000267 -0.000000975 -0.000001341 48 1 -0.000000381 0.000002385 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004732 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000417 RMS 0.000000049 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= 4.59D-11 DEPred=-1.77D-12 R=-2.60D+01 Trust test=-2.60D+01 RLast= 2.42D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 208 207 206 205 204 203 202 201 200 199 RFO step: Lambda=-3.17098549D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23755 0.76245 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000567 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 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 0.000038 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-4.949412D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720582 2.572127 2 9 0 -3.568669 -1.110790 1.745517 3 9 0 -7.012476 -1.111385 -1.421984 4 8 0 -0.870878 0.268624 -1.268136 5 7 0 -2.116378 2.042200 0.709452 6 7 0 1.546303 -1.023603 0.239133 7 7 0 -1.807978 2.736012 -0.408251 8 7 0 -3.470226 3.763713 0.716447 9 7 0 8.641675 0.969529 -1.663924 10 6 0 -1.557701 -0.217215 -0.142853 11 6 0 -0.888938 -1.569575 0.262742 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036610 -0.461810 -0.473751 14 6 0 -0.805618 -2.526565 -0.929581 15 6 0 0.475066 -1.390089 0.874464 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517897 -0.263996 -1.770260 18 6 0 2.648261 -0.974211 1.063732 19 6 0 -5.305125 -1.117976 0.185331 20 6 0 -4.850770 -0.476839 -2.109092 21 6 0 -3.108924 2.666774 1.363135 22 6 0 2.400800 -1.320534 2.369781 23 6 0 -5.723943 -0.900684 -1.119200 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650076 3.756350 -0.359987 26 6 0 5.123706 -0.597725 1.256079 27 6 0 4.007696 -0.131741 -0.833819 28 6 0 6.332108 -0.203681 0.705799 29 6 0 5.211375 0.264011 -1.395388 30 6 0 6.383513 0.231327 -0.627071 31 6 0 7.628230 0.638173 -1.199049 32 1 0 -1.532965 -2.012615 1.028651 33 1 0 -0.366514 1.026408 1.160734 34 1 0 -1.844485 0.412607 1.939192 35 1 0 -0.148430 -2.116436 -1.697666 36 1 0 -1.795878 -2.689941 -1.362424 37 1 0 -0.407195 -3.492164 -0.607319 38 1 0 -1.058944 1.225543 -1.330612 39 1 0 -2.811905 0.059099 -2.526914 40 1 0 -5.991245 -1.450696 0.954949 41 1 0 -5.211341 -0.319951 -3.119400 42 1 0 -3.524135 2.297214 2.290465 43 1 0 3.083843 -1.358022 3.206306 44 1 0 -2.663329 4.517487 -1.128063 45 1 0 5.106116 -0.939036 2.285861 46 1 0 3.095979 -0.108456 -1.420067 47 1 0 7.239295 -0.232889 1.299856 48 1 0 5.250631 0.599947 -2.426212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082421 3.622696 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799540 7 N 5.939305 4.747276 6.551101 2.775889 1.351201 8 N 7.163233 4.982916 6.394295 4.786526 2.190105 9 N 9.353917 12.846965 15.793707 9.546548 11.068842 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737842 3.478722 17 C 6.258853 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400748 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519903 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824601 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144293 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633725 11.135700 5.195172 6.600190 25 C 7.080885 5.382008 6.622176 4.019267 2.089699 26 C 4.705557 8.721247 12.438761 6.561803 7.725725 27 C 4.975188 8.063053 11.079253 4.914205 6.679221 28 C 6.080283 9.996461 13.543608 7.483482 8.741906 29 C 6.293189 9.425737 12.301014 6.083586 7.828683 30 C 6.768106 10.318739 13.486559 7.282757 8.792821 31 C 8.193123 11.708966 14.746557 8.507419 10.028513 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283207 3.894018 7.443749 2.593844 2.073045 34 H 3.416211 2.308909 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942712 2.528821 5.192426 36 H 4.784362 3.910985 5.450530 3.101230 5.175766 37 H 3.818528 4.604530 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871162 3.451585 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014986 6.383933 7.119387 4.613603 3.130920 45 H 4.437184 8.693294 12.674308 7.057889 7.971026 46 H 4.904183 7.446014 10.158087 3.987634 6.027341 47 H 6.780323 10.852714 14.535926 8.521796 9.646410 48 H 7.116508 9.905049 12.422597 6.238893 8.135435 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611735 10.672039 12.655899 0.000000 10 C 3.229708 2.975671 4.499327 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574085 2.427959 3.608926 10.418827 1.547212 13 C 4.671928 3.426352 4.411308 11.825718 1.535088 14 C 3.025941 5.382492 7.026888 10.100163 2.552973 15 C 1.298271 4.886957 6.492456 8.871568 2.557872 16 C 5.521372 4.314001 4.689488 12.924710 2.578071 17 C 5.500980 3.711999 4.733754 12.222441 2.548138 18 C 1.377212 5.982520 7.746252 6.865803 4.440608 19 C 6.852289 5.237900 5.242121 14.222892 3.868109 20 C 6.836348 4.740660 5.279381 13.577048 3.844191 21 C 6.045941 2.198878 1.323639 12.252359 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397070 5.391270 5.495948 14.497082 4.333354 24 C 2.453501 6.693209 8.587757 5.395767 5.548770 25 C 6.388779 1.323839 1.353296 11.703430 4.126699 26 C 3.743443 7.869690 9.652410 4.833096 6.836884 27 C 2.829328 6.498244 8.573051 4.834835 5.608777 28 C 4.877907 8.726047 10.574786 3.510856 7.935331 29 C 4.214541 7.507099 9.595726 3.512382 6.900783 30 C 5.071859 8.568655 10.553623 2.592162 7.968596 31 C 6.466816 9.698882 11.688193 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440837 2.159829 34 H 4.055902 3.303034 3.920211 11.101899 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983896 11.064590 2.767392 37 H 3.259821 6.386861 7.986381 10.144219 3.502097 38 H 3.782865 1.921800 4.055495 9.709720 1.934187 39 H 5.274205 3.558436 4.967590 11.522072 2.707974 40 H 7.583498 6.073431 5.796765 15.061154 4.731064 41 H 7.578959 5.317154 5.866986 13.988825 4.713754 42 H 6.398838 3.228127 2.151990 12.861060 4.013758 43 H 3.358569 7.331851 8.682591 7.747654 5.836286 44 H 7.091819 2.103190 2.149761 11.860787 4.960892 45 H 4.107130 8.280634 9.906188 5.634146 7.129245 46 H 2.447843 5.758781 7.916656 5.654756 4.826991 47 H 5.844700 9.673941 11.445831 3.492344 8.914527 48 H 4.843761 7.645841 9.794849 3.495262 7.227369 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171150 6.702787 8.342754 6.607149 4.731102 27 C 5.219851 5.814724 7.061222 5.377021 4.120819 28 C 7.362437 7.829582 9.446209 7.682278 5.978374 29 C 6.582192 7.081368 8.330996 6.648947 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919257 9.322055 10.745922 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620932 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358558 6.879963 8.610876 6.914327 4.862316 46 H 4.565773 5.215217 6.215225 4.616307 3.711690 47 H 8.302440 8.732175 10.430355 8.657480 6.875672 48 H 7.044970 7.512930 8.580082 6.978047 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309854 6.818474 4.531540 4.997269 22 C 6.660009 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269669 9.172500 25 C 4.903515 4.348006 7.244140 5.577249 5.081566 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118182 7.584785 2.481637 9.420189 8.956441 28 C 10.326411 10.156628 3.780551 11.684692 11.534947 29 C 9.439070 8.753256 3.761651 10.724054 10.114593 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197157 5.702636 13.125252 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125304 4.782725 4.170701 5.120300 35 H 4.560350 3.845791 4.092856 5.579794 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931041 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698921 4.800971 7.092642 4.389424 5.367629 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790821 4.899518 7.948314 6.361016 5.539911 45 H 9.254440 9.554129 2.745158 10.622532 10.893522 46 H 7.355409 6.624966 2.668191 8.612490 7.985066 47 H 11.257838 11.186766 4.656491 12.624897 12.563841 48 H 9.778548 8.835369 4.629256 11.008878 10.163578 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805589 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631432 7.930225 0.000000 26 C 8.856896 3.029356 11.108790 1.403345 9.055458 27 C 7.956417 3.776029 9.766141 1.402929 7.724487 28 C 9.889625 4.412638 12.213304 2.425529 9.874077 29 C 9.089009 4.958488 11.000635 2.426025 8.664347 30 C 9.999934 5.220286 12.170215 2.803607 9.700663 31 C 11.223479 6.625640 13.440796 4.232594 10.773609 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641712 3.870379 34 H 2.648003 4.605608 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735766 4.895352 6.522057 36 H 6.152005 5.780722 4.323226 6.395747 6.579453 37 H 7.008177 4.632919 5.936800 5.357814 7.591617 38 H 3.679108 5.669678 5.131058 5.619075 3.143055 39 H 4.692620 7.283770 3.373841 7.427693 4.288523 40 H 5.042614 8.511470 2.162420 9.983784 6.325014 41 H 5.782198 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942568 5.166385 8.195485 3.149278 43 H 7.612268 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222862 8.493040 1.081409 45 H 9.018878 2.733371 11.352801 2.164892 9.444876 46 H 7.344994 4.039227 8.860540 2.146571 7.005544 47 H 10.746985 5.073336 13.203913 3.408825 10.792070 48 H 9.408139 5.900112 11.153539 3.409494 8.755189 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140472 8.076871 7.519647 8.393289 33 H 5.726204 4.945024 6.825806 6.182867 7.027892 34 H 7.074114 6.498763 8.292029 7.805553 8.620818 35 H 6.231092 4.686004 7.171656 5.872427 7.023136 36 H 7.688600 6.364377 8.747754 7.604506 8.716478 37 H 6.514668 5.552928 7.612924 6.804280 7.744578 38 H 6.945534 5.268763 7.798545 6.343945 7.541459 39 H 8.815689 7.029221 9.702189 8.105267 9.391207 40 H 11.151698 10.242957 12.388792 11.574239 12.588353 41 H 11.226539 9.499997 12.161286 10.580465 11.872500 42 H 9.178005 8.508199 10.291315 9.696832 10.532872 43 H 2.922752 4.322023 4.258670 5.322872 5.301758 44 H 9.617039 8.136613 10.323292 8.954020 10.023348 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344773 3.257869 0.000000 34 H 9.981571 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530876 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708003 4.034412 2.593437 3.459705 3.483187 39 H 10.540160 4.309260 4.529279 4.583337 3.537612 40 H 13.946082 4.494158 6.149471 4.651479 6.451207 41 H 13.017693 5.796714 6.603376 6.120598 5.557135 42 H 11.802727 4.912388 3.586337 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387867 5.922139 44 H 10.998650 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841823 5.922716 7.089285 6.698135 46 H 4.598653 5.572177 4.465121 5.997025 3.825602 47 H 2.674798 8.955083 7.710610 9.129100 8.192153 48 H 2.675887 8.048523 6.678350 8.332617 6.087641 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950460 6.147348 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359438 4.681567 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667692 4.675049 7.143751 45 H 8.000824 6.729455 7.468082 9.319557 11.188590 46 H 5.531515 4.937841 4.364738 6.013009 9.487885 47 H 9.734434 8.528130 8.826503 10.758998 13.290945 48 H 7.849095 7.215590 6.434473 8.081283 11.917096 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818814 4.166165 9.291843 0.000000 45 H 11.664049 9.217080 2.261052 10.089241 0.000000 46 H 8.481983 7.961231 4.792170 7.392850 4.297025 47 H 13.211954 11.101088 4.708318 11.248236 2.453834 48 H 10.525188 10.105655 6.344594 8.925417 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799152674 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.44D-15 for 1264. Iteration 1 A*A^-1 deviation from orthogonality is 2.88D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1264. Iteration 1 A^-1*A deviation from orthogonality is 3.46D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000483 -0.000002380 -0.000001635 2 9 0.000000326 -0.000001743 -0.000000359 3 9 -0.000000215 0.000001082 0.000000224 4 8 -0.000000223 0.000001107 0.000000486 5 7 -0.000000071 -0.000000656 0.000002423 6 7 -0.000000011 -0.000000205 -0.000001135 7 7 -0.000000079 0.000000311 0.000002822 8 7 0.000000020 -0.000000922 0.000004268 9 7 -0.000000305 0.000001785 -0.000000469 10 6 -0.000000022 0.000000042 0.000000127 11 6 0.000000101 -0.000000299 -0.000001223 12 6 0.000000163 -0.000001044 0.000001073 13 6 -0.000000071 0.000000333 0.000000164 14 6 -0.000000074 0.000000827 -0.000002126 15 6 0.000000232 -0.000000800 -0.000001311 16 6 0.000000123 -0.000000570 -0.000000077 17 6 -0.000000280 0.000001511 0.000000437 18 6 0.000000190 -0.000000924 -0.000001302 19 6 0.000000068 -0.000000354 -0.000000060 20 6 -0.000000322 0.000001793 0.000000448 21 6 0.000000103 -0.000001350 0.000003108 22 6 0.000000420 -0.000002160 -0.000001479 23 6 -0.000000164 0.000000842 0.000000216 24 6 0.000000171 -0.000000356 -0.000001068 25 6 -0.000000155 0.000000244 0.000003965 26 6 0.000000263 -0.000001018 -0.000001329 27 6 -0.000000125 0.000000885 -0.000000751 28 6 0.000000103 -0.000000456 -0.000001240 29 6 -0.000000133 0.000001441 -0.000000524 30 6 -0.000000057 0.000000776 -0.000000799 31 6 -0.000000370 0.000001279 -0.000000541 32 1 0.000000237 -0.000001015 -0.000001526 33 1 0.000000172 -0.000001098 0.000001095 34 1 0.000000314 -0.000001867 0.000000767 35 1 -0.000000227 0.000001543 -0.000001847 36 1 -0.000000140 0.000001190 -0.000002105 37 1 0.000000004 0.000000537 -0.000003087 38 1 -0.000000263 0.000001201 0.000001392 39 1 -0.000000427 0.000002234 0.000000610 40 1 0.000000206 -0.000001087 -0.000000256 41 1 -0.000000513 0.000002712 0.000000656 42 1 0.000000353 -0.000002226 0.000002732 43 1 0.000000590 -0.000002896 -0.000001679 44 1 -0.000000322 0.000000965 0.000004689 45 1 0.000000408 -0.000001979 -0.000001657 46 1 -0.000000253 0.000001391 -0.000000544 47 1 0.000000211 -0.000001007 -0.000001348 48 1 -0.000000437 0.000002383 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004689 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000167 RMS 0.000000022 Search for a local minimum. Step number 209 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 209 DE= -4.32D-11 DEPred=-4.95D-12 R= 8.73D+00 Trust test= 8.73D+00 RLast= 1.85D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 209 208 207 206 205 204 203 202 201 200 RFO step: Lambda=-2.64661423D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 -0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 D5 -2.79782 0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 -0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 0.00000 0.00000 0.00000 0.00000 1.09985 D12 -3.12375 0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 -0.00000 0.00000 0.00000 0.00000 2.11949 D14 -2.07793 0.00000 0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D24 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D25 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98202 0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 -0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16051 D40 -0.92406 0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 0.00000 0.00000 0.00000 0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 -0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 -0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 0.00000 -0.00000 -0.00000 1.93530 D64 -1.23683 -0.00000 0.00000 -0.00000 -0.00000 -1.23683 D65 -2.16756 -0.00000 0.00000 -0.00000 -0.00000 -2.16756 D66 0.94350 -0.00000 0.00000 -0.00000 -0.00000 0.94350 D67 -0.10284 0.00000 0.00000 -0.00000 -0.00000 -0.10284 D68 3.00821 0.00000 0.00000 -0.00000 -0.00000 3.00821 D69 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05095 -0.00000 0.00000 -0.00000 -0.00000 -3.05096 D90 0.09124 -0.00000 0.00000 -0.00000 -0.00000 0.09124 D91 0.09489 -0.00000 0.00000 -0.00000 -0.00000 0.09489 D92 -3.04610 -0.00000 0.00000 -0.00000 -0.00000 -3.04610 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13678 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 0.00000 0.00000 -0.00000 -0.00000 0.01185 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 0.00000 0.00000 -0.00000 -0.00000 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D108 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000011 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.935791D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568668 -1.110788 1.745517 3 9 0 -7.012476 -1.111384 -1.421983 4 8 0 -0.870878 0.268625 -1.268137 5 7 0 -2.116379 2.042200 0.709452 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807980 2.736012 -0.408251 8 7 0 -3.470228 3.763712 0.716449 9 7 0 8.641676 0.969527 -1.663922 10 6 0 -1.557701 -0.217214 -0.142854 11 6 0 -0.888938 -1.569575 0.262741 12 6 0 -1.426308 0.804080 1.011944 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526565 -0.929583 15 6 0 0.475066 -1.390089 0.874463 16 6 0 -3.968622 -0.892779 0.471570 17 6 0 -3.517897 -0.263996 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117975 0.185332 20 6 0 -4.850770 -0.476839 -2.109092 21 6 0 -3.108924 2.666773 1.363137 22 6 0 2.400800 -1.320534 2.369780 23 6 0 -5.723943 -0.900684 -1.119200 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756349 -0.359986 26 6 0 5.123705 -0.597722 1.256081 27 6 0 4.007698 -0.131744 -0.833820 28 6 0 6.332108 -0.203679 0.705801 29 6 0 5.211376 0.264007 -1.395389 30 6 0 6.383513 0.231326 -0.627070 31 6 0 7.628231 0.638172 -1.199048 32 1 0 -1.532964 -2.012615 1.028649 33 1 0 -0.366514 1.026409 1.160732 34 1 0 -1.844483 0.412607 1.939192 35 1 0 -0.148430 -2.116434 -1.697668 36 1 0 -1.795878 -2.689940 -1.362426 37 1 0 -0.407195 -3.492164 -0.607321 38 1 0 -1.058945 1.225544 -1.330613 39 1 0 -2.811905 0.059098 -2.526915 40 1 0 -5.991245 -1.450695 0.954950 41 1 0 -5.211341 -0.319951 -3.119400 42 1 0 -3.524133 2.297213 2.290467 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663333 4.517486 -1.128062 45 1 0 5.106115 -0.939030 2.285864 46 1 0 3.095981 -0.108461 -1.420069 47 1 0 7.239294 -0.232884 1.299859 48 1 0 5.250633 0.599941 -2.426214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082421 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799540 7 N 5.939305 4.747274 6.551099 2.775889 1.351201 8 N 7.163232 4.982914 6.394293 4.786526 2.190105 9 N 9.353916 12.846965 15.793708 9.546550 11.068843 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098174 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824598 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195173 6.600190 25 C 7.080885 5.382005 6.622173 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561804 7.725724 27 C 4.975189 8.063053 11.079254 4.914207 6.679224 28 C 6.080283 9.996461 13.543608 7.483483 8.741906 29 C 6.293189 9.425738 12.301015 6.083588 7.828686 30 C 6.768106 10.318738 13.486560 7.282758 8.792823 31 C 8.193123 11.708966 14.746558 8.507421 10.028514 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283208 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942713 2.528821 5.192427 36 H 4.784362 3.910987 5.450530 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460647 42 H 5.871160 3.451583 6.129385 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189220 6.696125 44 H 8.014986 6.383930 7.119384 4.613604 3.130920 45 H 4.437184 8.693292 12.674308 7.057889 7.971024 46 H 4.904183 7.446015 10.158089 3.987637 6.027346 47 H 6.780323 10.852712 14.535926 8.521796 9.646409 48 H 7.116508 9.905050 12.422599 6.238895 8.135440 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672042 12.655902 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574085 2.427959 3.608926 10.418827 1.547212 13 C 4.671928 3.426351 4.411307 11.825718 1.535088 14 C 3.025941 5.382492 7.026887 10.100162 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924710 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852289 5.237898 5.242118 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045941 2.198878 1.323639 12.252360 3.604398 22 C 2.314734 6.472005 7.940531 7.775839 4.816676 23 C 7.397071 5.391268 5.495946 14.497083 4.333354 24 C 2.453501 6.693211 8.587758 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703434 4.126699 26 C 3.743443 7.869691 9.652409 4.833095 6.836884 27 C 2.829329 6.498248 8.573055 4.834835 5.608778 28 C 4.877908 8.726048 10.574786 3.510855 7.935331 29 C 4.214541 7.507104 9.595730 3.512382 6.900784 30 C 5.071859 8.568657 10.553626 2.592162 7.968597 31 C 6.466816 9.698885 11.688196 1.163175 9.285934 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440836 2.159829 34 H 4.055901 3.303034 3.920211 11.101898 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983895 11.064590 2.767392 37 H 3.259821 6.386861 7.986380 10.144218 3.502097 38 H 3.782866 1.921801 4.055495 9.709722 1.934187 39 H 5.274205 3.558436 4.967591 11.522073 2.707974 40 H 7.583498 6.073429 5.796762 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988827 4.713754 42 H 6.398837 3.228127 2.151990 12.861060 4.013758 43 H 3.358569 7.331852 8.682591 7.747653 5.836286 44 H 7.091821 2.103190 2.149762 11.860792 4.960892 45 H 4.107130 8.280633 9.906185 5.634146 7.129244 46 H 2.447843 5.758787 7.916662 5.654756 4.826993 47 H 5.844700 9.673941 11.445829 3.492344 8.914526 48 H 4.843761 7.645848 9.794855 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171150 6.702785 8.342754 6.607150 4.731102 27 C 5.219851 5.814726 7.061223 5.377020 4.120819 28 C 7.362437 7.829580 9.446209 7.682279 5.978374 29 C 6.582192 7.081369 8.330997 6.648946 5.506441 30 C 7.544770 8.000483 9.446834 7.705912 6.308196 31 C 8.919257 9.322055 10.745923 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358558 6.879960 8.610876 6.914329 4.862316 46 H 4.565773 5.215220 6.215227 4.616305 3.711690 47 H 8.302440 8.732173 10.430355 8.657481 6.875672 48 H 7.044970 7.512932 8.580083 6.978046 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818474 4.531539 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269669 9.172501 25 C 4.903513 4.348006 7.244141 5.577246 5.081564 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118183 7.584786 2.481637 9.420190 8.956442 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439071 8.753258 3.761651 10.724055 10.114594 30 C 10.470785 9.979487 4.273669 11.794273 11.353723 31 C 11.816166 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471715 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363651 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092640 4.389423 5.367630 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790818 4.899517 7.948316 6.361013 5.539909 45 H 9.254439 9.554129 2.745158 10.622531 10.893521 46 H 7.355411 6.624968 2.668191 8.612491 7.985068 47 H 11.257838 11.186767 4.656491 12.624896 12.563841 48 H 9.778550 8.835371 4.629256 11.008880 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930227 0.000000 26 C 8.856894 3.029356 11.108790 1.403345 9.055459 27 C 7.956420 3.776029 9.766142 1.402929 7.724492 28 C 9.889624 4.412638 12.213304 2.425529 9.874078 29 C 9.089012 4.958488 11.000636 2.426025 8.664352 30 C 9.999935 5.220286 12.170215 2.803607 9.700666 31 C 11.223480 6.625639 13.440796 4.232593 10.773612 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641712 3.870379 34 H 2.648002 4.605606 5.111624 6.043717 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357814 7.591617 38 H 3.679109 5.669679 5.131057 5.619077 3.143056 39 H 4.692621 7.283770 3.373841 7.427694 4.288523 40 H 5.042612 8.511469 2.162420 9.983784 6.325011 41 H 5.782199 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166385 8.195484 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470720 44 H 3.135245 8.483090 6.222859 8.493043 1.081409 45 H 9.018874 2.733370 11.352800 2.164892 9.444874 46 H 7.344999 4.039227 8.860541 2.146571 7.005551 47 H 10.746982 5.073336 13.203913 3.408825 10.792070 48 H 9.408143 5.900113 11.153541 3.409494 8.755196 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140472 8.076871 7.519647 8.393289 33 H 5.726202 4.945026 6.825805 6.182869 7.027891 34 H 7.074111 6.498764 8.292026 7.805553 8.620817 35 H 6.231093 4.686003 7.171657 5.872427 7.023136 36 H 7.688601 6.364376 8.747755 7.604506 8.716478 37 H 6.514669 5.552927 7.612925 6.804279 7.744578 38 H 6.945534 5.268766 7.798546 6.343948 7.541461 39 H 8.815690 7.029223 9.702189 8.105269 9.391209 40 H 11.151698 10.242958 12.388792 11.574240 12.588353 41 H 11.226539 9.499999 12.161287 10.580466 11.872501 42 H 9.178002 8.508201 10.291313 9.696834 10.532871 43 H 2.922752 4.322023 4.258670 5.322873 5.301758 44 H 9.617040 8.136619 10.323295 8.954027 10.023352 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344773 3.257870 0.000000 34 H 9.981570 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253877 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530877 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494158 6.149471 4.651480 6.451208 41 H 13.017695 5.796713 6.603376 6.120599 5.557135 42 H 11.802727 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666352 5.387865 5.922139 44 H 10.998655 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841823 5.922713 7.089281 6.698137 46 H 4.598652 5.572177 4.465124 5.997027 3.825600 47 H 2.674798 8.955083 7.710608 9.129097 8.192154 48 H 2.675887 8.048523 6.678352 8.332619 6.087640 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778149 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359440 4.681566 43 H 6.816083 5.593358 6.664918 8.344932 9.350636 44 H 7.263222 8.337615 3.667693 4.675050 7.143748 45 H 8.000825 6.729457 7.468082 9.319557 11.188589 46 H 5.531513 4.937838 4.364743 6.013011 9.487886 47 H 9.734435 8.528132 8.826503 10.758999 13.290944 48 H 7.849094 7.215588 6.434477 8.081286 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291844 0.000000 45 H 11.664049 9.217075 2.261052 10.089240 0.000000 46 H 8.481984 7.961235 4.792171 7.392858 4.297025 47 H 13.211955 11.101084 4.708318 11.248237 2.453834 48 H 10.525190 10.105659 6.344595 8.925425 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799528000 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3516 813. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1329 381. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 1 cycles NFock= 1 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 0.000000501 -0.000002383 -0.000001630 2 9 0.000000321 -0.000001757 -0.000000336 3 9 -0.000000196 0.000001087 0.000000222 4 8 -0.000000209 0.000001134 0.000000481 5 7 0.000000103 -0.000000796 0.000002280 6 7 0.000000102 -0.000000193 -0.000001127 7 7 -0.000000156 0.000000294 0.000002995 8 7 0.000000001 -0.000000707 0.000004091 9 7 -0.000000311 0.000001818 -0.000000491 10 6 -0.000000023 0.000000085 0.000000144 11 6 0.000000087 -0.000000287 -0.000001230 12 6 0.000000127 -0.000001000 0.000001073 13 6 -0.000000059 0.000000323 0.000000170 14 6 -0.000000081 0.000000806 -0.000002121 15 6 0.000000169 -0.000000806 -0.000001278 16 6 0.000000104 -0.000000582 -0.000000090 17 6 -0.000000301 0.000001528 0.000000417 18 6 0.000000229 -0.000000932 -0.000001232 19 6 0.000000051 -0.000000361 -0.000000085 20 6 -0.000000343 0.000001790 0.000000462 21 6 0.000000130 -0.000001387 0.000003025 22 6 0.000000444 -0.000002131 -0.000001577 23 6 -0.000000152 0.000000836 0.000000219 24 6 0.000000076 -0.000000369 -0.000001122 25 6 -0.000000149 0.000000240 0.000004033 26 6 0.000000221 -0.000001091 -0.000001338 27 6 -0.000000151 0.000000923 -0.000000677 28 6 0.000000151 -0.000000532 -0.000001174 29 6 -0.000000283 0.000001487 -0.000000533 30 6 -0.000000092 0.000000764 -0.000000785 31 6 -0.000000205 0.000001306 -0.000000590 32 1 0.000000232 -0.000001018 -0.000001522 33 1 0.000000166 -0.000001110 0.000001101 34 1 0.000000307 -0.000001871 0.000000771 35 1 -0.000000217 0.000001551 -0.000001857 36 1 -0.000000147 0.000001187 -0.000002108 37 1 0.000000006 0.000000531 -0.000003084 38 1 -0.000000254 0.000001179 0.000001402 39 1 -0.000000425 0.000002243 0.000000614 40 1 0.000000209 -0.000001091 -0.000000258 41 1 -0.000000511 0.000002716 0.000000662 42 1 0.000000286 -0.000002264 0.000002831 43 1 0.000000572 -0.000002893 -0.000001707 44 1 -0.000000318 0.000000943 0.000004726 45 1 0.000000422 -0.000002015 -0.000001652 46 1 -0.000000235 0.000001420 -0.000000524 47 1 0.000000234 -0.000001032 -0.000001356 48 1 -0.000000433 0.000002421 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004726 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000260 RMS 0.000000066 Search for a local minimum. Step number 210 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 210 Trust test= 0.00D+00 RLast= 6.77D-06 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 210 209 208 207 206 205 204 203 202 201 RFO step: Lambda=-1.12467452D-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: 0.01200 0.98800 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98154 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000012 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.272017D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572127 2 9 0 -3.568668 -1.110788 1.745518 3 9 0 -7.012476 -1.111385 -1.421983 4 8 0 -0.870878 0.268624 -1.268137 5 7 0 -2.116379 2.042200 0.709452 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807979 2.736011 -0.408251 8 7 0 -3.470227 3.763712 0.716448 9 7 0 8.641676 0.969528 -1.663923 10 6 0 -1.557700 -0.217215 -0.142854 11 6 0 -0.888938 -1.569575 0.262742 12 6 0 -1.426308 0.804080 1.011944 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526565 -0.929582 15 6 0 0.475066 -1.390089 0.874463 16 6 0 -3.968622 -0.892779 0.471570 17 6 0 -3.517897 -0.263996 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117975 0.185332 20 6 0 -4.850770 -0.476840 -2.109092 21 6 0 -3.108924 2.666774 1.363136 22 6 0 2.400800 -1.320534 2.369781 23 6 0 -5.723943 -0.900684 -1.119200 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650078 3.756349 -0.359987 26 6 0 5.123706 -0.597725 1.256080 27 6 0 4.007697 -0.131741 -0.833819 28 6 0 6.332108 -0.203682 0.705799 29 6 0 5.211375 0.264011 -1.395387 30 6 0 6.383513 0.231327 -0.627070 31 6 0 7.628231 0.638173 -1.199048 32 1 0 -1.532965 -2.012615 1.028650 33 1 0 -0.366514 1.026409 1.160732 34 1 0 -1.844483 0.412607 1.939192 35 1 0 -0.148430 -2.116435 -1.697667 36 1 0 -1.795878 -2.689941 -1.362425 37 1 0 -0.407195 -3.492164 -0.607320 38 1 0 -1.058945 1.225543 -1.330613 39 1 0 -2.811905 0.059098 -2.526915 40 1 0 -5.991245 -1.450695 0.954950 41 1 0 -5.211341 -0.319952 -3.119400 42 1 0 -3.524134 2.297214 2.290466 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663332 4.517486 -1.128063 45 1 0 5.106116 -0.939036 2.285862 46 1 0 3.095980 -0.108455 -1.420067 47 1 0 7.239295 -0.232889 1.299857 48 1 0 5.250632 0.599947 -2.426212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082421 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799540 7 N 5.939305 4.747275 6.551099 2.775889 1.351201 8 N 7.163232 4.982914 6.394293 4.786526 2.190105 9 N 9.353916 12.846964 15.793708 9.546549 11.068842 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144293 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195172 6.600190 25 C 7.080885 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721247 12.438761 6.561804 7.725725 27 C 4.975188 8.063052 11.079253 4.914206 6.679222 28 C 6.080283 9.996461 13.543608 7.483483 8.741907 29 C 6.293189 9.425737 12.301015 6.083586 7.828683 30 C 6.768106 10.318738 13.486560 7.282757 8.792822 31 C 8.193123 11.708966 14.746557 8.507420 10.028513 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283208 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942713 2.528821 5.192427 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606488 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871161 3.451583 6.129385 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696125 44 H 8.014986 6.383931 7.119384 4.613603 3.130920 45 H 4.437184 8.693293 12.674308 7.057890 7.971026 46 H 4.904183 7.446014 10.158088 3.987635 6.027342 47 H 6.780323 10.852713 14.535926 8.521797 9.646411 48 H 7.116508 9.905049 12.422598 6.238894 8.135436 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672041 12.655901 0.000000 10 C 3.229708 2.975671 4.499326 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574085 2.427959 3.608926 10.418826 1.547212 13 C 4.671928 3.426351 4.411307 11.825718 1.535088 14 C 3.025941 5.382492 7.026887 10.100163 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313999 4.689486 12.924710 2.578071 17 C 5.500980 3.711998 4.733754 12.222442 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852289 5.237899 5.242118 14.222892 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045941 2.198878 1.323639 12.252359 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397070 5.391268 5.495947 14.497083 4.333354 24 C 2.453501 6.693210 8.587758 5.395767 5.548771 25 C 6.388779 1.323839 1.353296 11.703432 4.126699 26 C 3.743443 7.869692 9.652410 4.833095 6.836885 27 C 2.829329 6.498245 8.573052 4.834835 5.608777 28 C 4.877908 8.726049 10.574787 3.510855 7.935331 29 C 4.214541 7.507101 9.595727 3.512382 6.900783 30 C 5.071859 8.568656 10.553624 2.592162 7.968596 31 C 6.466816 9.698883 11.688195 1.163175 9.285934 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440836 2.159829 34 H 4.055901 3.303034 3.920211 11.101897 2.194045 35 H 2.795996 5.287999 7.172059 9.316129 2.830288 36 H 4.063477 5.509224 6.983895 11.064590 2.767392 37 H 3.259821 6.386861 7.986380 10.144219 3.502097 38 H 3.782866 1.921800 4.055495 9.709721 1.934187 39 H 5.274205 3.558436 4.967591 11.522073 2.707974 40 H 7.583498 6.073430 5.796763 15.061154 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398837 3.228127 2.151990 12.861060 4.013758 43 H 3.358569 7.331852 8.682591 7.747653 5.836286 44 H 7.091820 2.103190 2.149762 11.860790 4.960892 45 H 4.107130 8.280635 9.906188 5.634146 7.129245 46 H 2.447843 5.758782 7.916657 5.654756 4.826991 47 H 5.844700 9.673943 11.445831 3.492344 8.914527 48 H 4.843761 7.645843 9.794850 3.495262 7.227369 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702786 8.342754 6.607149 4.731102 27 C 5.219851 5.814724 7.061222 5.377021 4.120819 28 C 7.362437 7.829581 9.446209 7.682278 5.978374 29 C 6.582192 7.081368 8.330996 6.648947 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919257 9.322054 10.745923 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358558 6.879962 8.610876 6.914327 4.862316 46 H 4.565773 5.215217 6.215226 4.616308 3.711690 47 H 8.302439 8.732175 10.430355 8.657480 6.875672 48 H 7.044971 7.512930 8.580082 6.978047 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818474 4.531539 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269669 9.172501 25 C 4.903513 4.348006 7.244141 5.577247 5.081565 26 C 9.130878 9.162281 2.511288 10.496555 10.527543 27 C 8.118182 7.584785 2.481637 9.420190 8.956442 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439070 8.753257 3.761651 10.724054 10.114593 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092640 4.389423 5.367630 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899518 7.948316 6.361014 5.539909 45 H 9.254440 9.554129 2.745158 10.622532 10.893522 46 H 7.355410 6.624967 2.668191 8.612491 7.985067 47 H 11.257838 11.186767 4.656491 12.624897 12.563841 48 H 9.778549 8.835370 4.629256 11.008879 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805589 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930227 0.000000 26 C 8.856895 3.029356 11.108790 1.403345 9.055460 27 C 7.956417 3.776029 9.766142 1.402929 7.724489 28 C 9.889625 4.412638 12.213305 2.425529 9.874078 29 C 9.089010 4.958488 11.000635 2.426025 8.664349 30 C 9.999934 5.220286 12.170215 2.803607 9.700664 31 C 11.223479 6.625639 13.440796 4.232593 10.773611 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641712 3.870379 34 H 2.648002 4.605607 5.111624 6.043717 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357814 7.591617 38 H 3.679109 5.669679 5.131057 5.619076 3.143056 39 H 4.692621 7.283770 3.373841 7.427694 4.288523 40 H 5.042613 8.511469 2.162420 9.983784 6.325011 41 H 5.782199 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166385 8.195484 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483090 6.222860 8.493042 1.081409 45 H 9.018878 2.733371 11.352801 2.164892 9.444877 46 H 7.344994 4.039227 8.860541 2.146571 7.005545 47 H 10.746984 5.073336 13.203913 3.408825 10.792072 48 H 9.408139 5.900113 11.153540 3.409494 8.755191 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726204 4.945024 6.825806 6.182867 7.027891 34 H 7.074113 6.498762 8.292027 7.805552 8.620817 35 H 6.231093 4.686004 7.171656 5.872428 7.023136 36 H 7.688600 6.364377 8.747754 7.604506 8.716478 37 H 6.514668 5.552929 7.612924 6.804280 7.744578 38 H 6.945535 5.268764 7.798546 6.343946 7.541460 39 H 8.815690 7.029222 9.702189 8.105268 9.391208 40 H 11.151698 10.242957 12.388792 11.574239 12.588353 41 H 11.226539 9.499998 12.161287 10.580466 11.872500 42 H 9.178003 8.508198 10.291314 9.696832 10.532871 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617041 8.136615 10.323295 8.954023 10.023351 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344772 3.257870 0.000000 34 H 9.981570 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499027 4.713879 4.530877 1.776339 37 H 9.054164 2.476453 4.852336 4.878295 1.774386 38 H 8.708004 4.034412 2.593437 3.459705 3.483186 39 H 10.540161 4.309260 4.529279 4.583338 3.537612 40 H 13.946082 4.494158 6.149471 4.651480 6.451208 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802727 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666352 5.387866 5.922139 44 H 10.998653 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841823 5.922716 7.089284 6.698135 46 H 4.598652 5.572177 4.465120 5.997024 3.825603 47 H 2.674798 8.955083 7.710610 9.129098 8.192153 48 H 2.675887 8.048523 6.678350 8.332617 6.087641 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143748 45 H 8.000824 6.729454 7.468083 9.319557 11.188590 46 H 5.531515 4.937841 4.364739 6.013010 9.487885 47 H 9.734434 8.528130 8.826504 10.758999 13.290944 48 H 7.849096 7.215590 6.434474 8.081284 11.917096 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818813 4.166165 9.291844 0.000000 45 H 11.664049 9.217078 2.261052 10.089243 0.000000 46 H 8.481983 7.961231 4.792170 7.392853 4.297025 47 H 13.211955 11.101086 4.708318 11.248239 2.453834 48 H 10.525189 10.105655 6.344594 8.925420 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799622779 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1643. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 3501 3069. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 33. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3034 265. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 1 cycles NFock= 1 Conv=0.72D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000468 -0.000002390 -0.000001654 2 9 0.000000322 -0.000001747 -0.000000363 3 9 -0.000000215 0.000001084 0.000000226 4 8 -0.000000203 0.000001135 0.000000481 5 7 -0.000000015 -0.000000763 0.000002448 6 7 0.000000014 -0.000000216 -0.000001107 7 7 -0.000000103 0.000000321 0.000002847 8 7 0.000000013 -0.000000870 0.000004230 9 7 -0.000000314 0.000001770 -0.000000464 10 6 -0.000000022 0.000000052 0.000000132 11 6 0.000000108 -0.000000297 -0.000001210 12 6 0.000000181 -0.000001035 0.000001057 13 6 -0.000000082 0.000000329 0.000000168 14 6 -0.000000077 0.000000824 -0.000002124 15 6 0.000000223 -0.000000789 -0.000001313 16 6 0.000000121 -0.000000580 -0.000000069 17 6 -0.000000289 0.000001520 0.000000431 18 6 0.000000202 -0.000000903 -0.000001306 19 6 0.000000068 -0.000000358 -0.000000059 20 6 -0.000000335 0.000001793 0.000000448 21 6 0.000000145 -0.000001308 0.000003006 22 6 0.000000438 -0.000002150 -0.000001500 23 6 -0.000000156 0.000000840 0.000000209 24 6 0.000000128 -0.000000360 -0.000001079 25 6 -0.000000202 0.000000274 0.000003999 26 6 0.000000254 -0.000000967 -0.000001300 27 6 -0.000000141 0.000000833 -0.000000766 28 6 0.000000099 -0.000000420 -0.000001189 29 6 -0.000000177 0.000001379 -0.000000544 30 6 -0.000000095 0.000000758 -0.000000779 31 6 -0.000000248 0.000001324 -0.000000595 32 1 0.000000234 -0.000001017 -0.000001529 33 1 0.000000165 -0.000001100 0.000001094 34 1 0.000000312 -0.000001870 0.000000772 35 1 -0.000000223 0.000001547 -0.000001849 36 1 -0.000000142 0.000001188 -0.000002109 37 1 0.000000004 0.000000531 -0.000003089 38 1 -0.000000266 0.000001183 0.000001398 39 1 -0.000000427 0.000002240 0.000000610 40 1 0.000000205 -0.000001090 -0.000000257 41 1 -0.000000516 0.000002714 0.000000660 42 1 0.000000333 -0.000002246 0.000002773 43 1 0.000000595 -0.000002898 -0.000001683 44 1 -0.000000326 0.000000945 0.000004713 45 1 0.000000399 -0.000001946 -0.000001632 46 1 -0.000000239 0.000001357 -0.000000547 47 1 0.000000214 -0.000000971 -0.000001333 48 1 -0.000000430 0.000002352 -0.000000251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004713 RMS 0.000001280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000280 RMS 0.000000060 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= 2.00D-11 DEPred=-3.27D-12 R=-6.12D+00 Trust test=-6.12D+00 RLast= 6.01D-06 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 211 210 209 208 207 206 205 204 203 202 RFO step: Lambda=-1.08860008D-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: 0.48942 0.51058 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 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.581117D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747697 -1.720577 2.572132 2 9 0 -3.568674 -1.110799 1.745514 3 9 0 -7.012472 -1.111386 -1.421998 4 8 0 -0.870875 0.268627 -1.268128 5 7 0 -2.116381 2.042200 0.709457 6 7 0 1.546303 -1.023602 0.239135 7 7 0 -1.807970 2.736015 -0.408241 8 7 0 -3.470229 3.763713 0.716445 9 7 0 8.641672 0.969523 -1.663936 10 6 0 -1.557701 -0.217214 -0.142848 11 6 0 -0.888938 -1.569575 0.262748 12 6 0 -1.426314 0.804079 1.011952 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805618 -2.526565 -0.929575 15 6 0 0.475066 -1.390087 0.874468 16 6 0 -3.968624 -0.892785 0.471566 17 6 0 -3.517892 -0.263991 -1.770260 18 6 0 2.648261 -0.974210 1.063733 19 6 0 -5.305126 -1.117981 0.185322 20 6 0 -4.850764 -0.476835 -2.109097 21 6 0 -3.108932 2.666772 1.363133 22 6 0 2.400802 -1.320529 2.369783 23 6 0 -5.723940 -0.900685 -1.119209 24 6 0 3.942810 -0.566294 0.498532 25 6 0 -2.650070 3.756353 -0.359982 26 6 0 5.123706 -0.597721 1.256077 27 6 0 4.007695 -0.131745 -0.833822 28 6 0 6.332108 -0.203679 0.705794 29 6 0 5.211372 0.264004 -1.395393 30 6 0 6.383511 0.231324 -0.627077 31 6 0 7.628228 0.638169 -1.199058 32 1 0 -1.532964 -2.012614 1.028657 33 1 0 -0.366520 1.026406 1.160746 34 1 0 -1.844495 0.412605 1.939197 35 1 0 -0.148432 -2.116435 -1.697662 36 1 0 -1.795879 -2.689943 -1.362417 37 1 0 -0.407193 -3.492163 -0.607314 38 1 0 -1.058939 1.225546 -1.330602 39 1 0 -2.811899 0.059107 -2.526911 40 1 0 -5.991247 -1.450706 0.954938 41 1 0 -5.211333 -0.319943 -3.119405 42 1 0 -3.524151 2.297209 2.290458 43 1 0 3.083845 -1.358016 3.206308 44 1 0 -2.663316 4.517492 -1.128056 45 1 0 5.106118 -0.939027 2.285861 46 1 0 3.095977 -0.108463 -1.420069 47 1 0 7.239295 -0.232883 1.299851 48 1 0 5.250627 0.599937 -2.426219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436911 0.000000 3 F 8.748966 4.678983 0.000000 4 O 4.617825 4.273520 6.296612 0.000000 5 N 5.082420 3.622702 6.201606 2.933887 0.000000 6 N 2.562503 5.332894 8.718927 3.128010 4.799542 7 N 5.939299 4.747285 6.551109 2.775889 1.351201 8 N 7.163234 4.982925 6.394295 4.786523 2.190105 9 N 9.353917 12.846969 15.793699 9.546542 11.068845 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096781 6.367572 2.392257 3.840714 12 C 3.678909 2.965564 6.387353 2.407070 1.449359 13 C 5.018254 2.372638 4.138672 2.419706 2.918367 14 C 3.914634 4.098167 6.385158 2.816376 5.027737 15 C 1.750890 4.145908 7.836750 3.025493 4.303885 16 C 5.228891 1.352935 3.591432 3.737842 3.478726 17 C 6.258855 3.616673 3.612679 2.746364 3.664935 18 C 2.538598 6.255698 9.976344 4.400743 5.650315 19 C 6.534267 2.334420 2.344899 4.868036 4.519907 20 C 7.402943 4.111410 2.355364 4.135512 4.665473 21 C 5.965241 3.824607 6.104839 4.205180 1.342587 22 C 1.712817 6.005692 10.150422 5.144287 5.871080 23 C 7.495352 3.591094 1.340295 4.994167 5.001907 24 C 3.980068 7.633730 11.135698 5.195166 6.600192 25 C 7.080881 5.382017 6.622183 4.019266 2.089699 26 C 4.705557 8.721254 12.438760 6.561797 7.725726 27 C 4.975188 8.063056 11.079247 4.914200 6.679226 28 C 6.080284 9.996468 13.543606 7.483476 8.741908 29 C 6.293189 9.425741 12.301007 6.083581 7.828687 30 C 6.768107 10.318743 13.486554 7.282751 8.792825 31 C 8.193123 11.708971 14.746550 8.507414 10.028516 32 H 2.769298 2.339074 6.069838 3.304186 4.108988 33 H 3.283201 3.894019 7.443749 2.593846 2.073045 34 H 3.416216 2.308910 6.350446 3.354937 2.059554 35 H 4.380741 4.956290 6.942705 2.528822 5.192426 36 H 4.784362 3.910976 5.450526 3.101234 5.175766 37 H 3.818529 4.604525 7.068346 3.846455 5.940066 38 H 5.212956 4.606492 6.396418 0.977224 2.438636 39 H 6.468249 4.493885 4.498411 2.322931 3.858819 40 H 6.935525 2.570877 2.609188 5.840919 5.222570 41 H 8.358553 5.195308 2.598399 4.755335 5.460644 42 H 5.871170 3.451589 6.129375 4.880426 2.132232 43 H 2.447697 6.815500 11.109350 6.189213 6.696125 44 H 8.014980 6.383943 7.119399 4.613602 3.130920 45 H 4.437184 8.693301 12.674310 7.057883 7.971026 46 H 4.904182 7.446016 10.158080 3.987631 6.027347 47 H 6.780324 10.852720 14.535924 8.521789 9.646411 48 H 7.116508 9.905051 12.422588 6.238889 8.135441 6 7 8 9 10 6 N 0.000000 7 N 5.079859 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672033 12.655902 0.000000 10 C 3.229708 2.975673 4.499326 10.380234 0.000000 11 C 2.495805 4.453420 5.942463 10.049460 1.562252 12 C 3.574090 2.427959 3.608926 10.418833 1.547212 13 C 4.671927 3.426358 4.411307 11.825714 1.535088 14 C 3.025940 5.382494 7.026886 10.100159 2.552973 15 C 1.298270 4.886954 6.492456 8.871567 2.557871 16 C 5.521372 4.314009 4.689492 12.924709 2.578071 17 C 5.500977 3.712003 4.733748 12.222433 2.548138 18 C 1.377212 5.982514 7.746254 6.865803 4.440608 19 C 6.852290 5.237910 5.242125 14.222890 3.868109 20 C 6.836345 4.740666 5.279376 13.577038 3.844191 21 C 6.045945 2.198878 1.323639 12.252367 3.604397 22 C 2.314734 6.471996 7.940533 7.775840 4.816676 23 C 7.397069 5.391278 5.495948 14.497076 4.333354 24 C 2.453501 6.693203 8.587759 5.395767 5.548770 25 C 6.388776 1.323839 1.353296 11.703424 4.126700 26 C 3.743443 7.869682 9.652411 4.833095 6.836884 27 C 2.829328 6.498240 8.573055 4.834835 5.608777 28 C 4.877907 8.726039 10.574787 3.510856 7.935330 29 C 4.214540 7.507095 9.595730 3.512382 6.900782 30 C 5.071859 8.568648 10.553626 2.592162 7.968596 31 C 6.466815 9.698876 11.688196 1.163175 9.285933 32 H 3.329170 4.968881 6.100527 10.939214 2.143944 33 H 2.951405 2.731714 4.162122 9.440846 2.159829 34 H 4.055911 3.303034 3.920211 11.101910 2.194045 35 H 2.795995 5.288000 7.172056 9.316126 2.830287 36 H 4.063476 5.509230 6.983895 11.064586 2.767393 37 H 3.259818 6.386862 7.986380 10.144213 3.502097 38 H 3.782860 1.921799 4.055491 9.709712 1.934188 39 H 5.274201 3.558436 4.967581 11.522060 2.707974 40 H 7.583499 6.073442 5.796773 15.061153 4.731064 41 H 7.578956 5.317158 5.866978 13.988812 4.713754 42 H 6.398845 3.228127 2.151989 12.861074 4.013755 43 H 3.358569 7.331843 8.682593 7.747655 5.836285 44 H 7.091814 2.103190 2.149761 11.860775 4.960894 45 H 4.107131 8.280624 9.906188 5.634146 7.129244 46 H 2.447842 5.758780 7.916660 5.654755 4.826991 47 H 5.844700 9.673931 11.445832 3.492345 8.914526 48 H 4.843760 7.645840 9.794853 3.495261 7.227368 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073811 0.000000 15 C 1.505631 2.906633 3.874437 2.487229 0.000000 16 C 3.160081 3.103982 1.395712 3.825838 4.489546 17 C 3.570584 3.640903 1.397033 3.630760 4.920000 18 C 3.675298 4.446027 5.911359 4.279295 2.220710 19 C 4.439892 4.407132 2.451755 4.844860 5.827485 20 C 4.745082 4.807135 2.442487 4.685709 6.172533 21 C 4.907735 2.534592 3.628691 6.126379 5.435250 22 C 3.914589 4.583065 6.195848 4.756198 2.439111 23 C 5.072915 5.090938 2.798387 5.183564 6.530079 24 C 4.940441 5.564982 7.047592 5.331953 3.584022 25 C 5.644013 3.477888 4.237364 6.572784 6.146234 26 C 6.171150 6.702791 8.342753 6.607148 4.731102 27 C 5.219850 5.814731 7.061219 5.377017 4.120818 28 C 7.362436 7.829587 9.446207 7.682277 5.978374 29 C 6.582191 7.081375 8.330993 6.648943 5.506440 30 C 7.544769 8.000490 9.446831 7.705910 6.308196 31 C 8.919256 9.322061 10.745919 9.012099 7.718876 32 H 1.094381 2.818761 2.631192 2.151244 2.107961 33 H 2.796147 1.093038 3.466373 4.145583 2.574813 34 H 2.766335 1.089913 2.829850 4.236489 3.124694 35 H 2.165782 4.183825 3.546451 1.090898 2.744482 36 H 2.172309 4.240565 2.700688 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737252 3.781975 3.749272 39 H 3.759333 3.872774 2.130098 3.641750 4.947089 40 H 5.150419 5.091750 3.427674 5.621353 6.467098 41 H 5.628822 5.714710 3.427687 5.392111 7.030745 42 H 5.099802 2.874880 3.935827 6.405298 5.620936 43 H 4.948970 5.461812 7.197637 5.796461 3.499176 44 H 6.491158 4.460857 5.035962 7.287604 6.982767 45 H 6.358559 6.879966 8.610877 6.914328 4.862317 46 H 4.565771 5.215226 6.215223 4.616303 3.711689 47 H 8.302439 8.732180 10.430354 8.657479 6.875672 48 H 7.044969 7.512938 8.580078 6.978042 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643829 6.823297 0.000000 19 C 1.385239 2.783487 8.003039 0.000000 20 C 2.758806 1.391640 8.157795 2.425257 0.000000 21 C 3.768874 4.309846 6.818480 4.531541 4.997262 22 C 6.660014 7.299806 1.373659 8.012129 8.564894 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803902 1.470274 9.269670 9.172496 25 C 4.903523 4.348007 7.244135 5.577258 5.081568 26 C 9.130881 9.162277 2.511288 10.496558 10.527539 27 C 8.118182 7.584779 2.481637 9.420188 8.956434 28 C 10.326413 10.156623 3.780551 11.684693 11.534941 29 C 9.439069 8.753249 3.761651 10.724051 10.114584 30 C 10.470785 9.979479 4.273669 11.794272 11.353714 31 C 11.816166 11.197150 5.702636 13.125251 12.561714 32 H 2.738030 3.851176 4.308382 3.967466 4.817875 33 H 4.139253 4.493002 3.619500 5.471716 5.749788 34 H 2.893079 4.125301 4.782734 4.170700 5.120297 35 H 4.560344 3.845787 4.092856 5.579787 4.996949 36 H 3.363642 3.002816 5.346057 4.145042 3.845478 37 H 4.539222 4.631413 4.297475 5.500432 5.576099 38 H 4.025097 2.908346 4.931034 5.081363 4.228723 39 H 3.351862 1.084131 6.616179 3.867548 2.149133 40 H 2.153121 3.866843 8.653323 1.083410 3.411368 41 H 3.842857 2.165887 8.927482 3.401013 1.084135 42 H 3.698917 4.800960 7.092652 4.389418 5.367617 43 H 7.578428 8.339428 2.219835 8.919574 9.591040 44 H 5.790831 4.899522 7.948306 6.361029 5.539917 45 H 9.254444 9.554127 2.745158 10.622536 10.893520 46 H 7.355408 6.624960 2.668190 8.612487 7.985058 47 H 11.257841 11.186761 4.656491 12.624899 12.563836 48 H 9.778546 8.835360 4.629256 11.008874 10.163568 21 22 23 24 25 21 C 0.000000 22 C 6.875252 0.000000 23 C 5.072183 8.852162 0.000000 24 C 7.805596 2.539338 9.806883 0.000000 25 C 2.089705 7.664050 5.631439 7.930220 0.000000 26 C 8.856902 3.029356 11.108789 1.403345 9.055451 27 C 7.956424 3.776029 9.766137 1.402929 7.724484 28 C 9.889632 4.412639 12.213302 2.425529 9.874070 29 C 9.089017 4.958488 11.000629 2.426025 8.664344 30 C 9.999941 5.220287 12.170210 2.803607 9.700657 31 C 11.223487 6.625640 13.440790 4.232593 10.773603 32 H 4.948960 4.213326 4.838801 5.688319 6.037982 33 H 3.201966 3.824650 6.133011 4.641718 3.870378 34 H 2.648003 4.605617 5.111621 6.043729 4.137127 35 H 6.404069 4.865816 5.735760 4.895351 6.522056 36 H 6.152002 5.780722 4.323223 6.395746 6.579456 37 H 7.008177 4.632919 5.936799 5.357811 7.591617 38 H 3.679105 5.669670 5.131060 5.619067 3.143053 39 H 4.692610 7.283767 3.373841 7.427687 4.288519 40 H 5.042617 8.511476 2.162420 9.983786 6.325025 41 H 5.782189 9.438059 2.144950 9.846243 5.548935 42 H 1.081164 6.942579 5.166375 8.195497 3.149278 43 H 7.612273 1.080614 9.823254 2.949016 8.470713 44 H 3.135245 8.483081 6.222873 8.493031 1.081409 45 H 9.018884 2.733371 11.352802 2.164892 9.444868 46 H 7.345001 4.039227 8.860534 2.146571 7.005544 47 H 10.746991 5.073337 13.203911 3.408825 10.792062 48 H 9.408147 5.900113 11.153531 3.409494 8.755188 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519646 8.393289 33 H 5.726208 4.945035 6.825812 6.182879 7.027901 34 H 7.074124 6.498775 8.292040 7.805564 8.620830 35 H 6.231092 4.686001 7.171655 5.872424 7.023134 36 H 7.688600 6.364374 8.747753 7.604503 8.716476 37 H 6.514666 5.552923 7.612921 6.804274 7.744574 38 H 6.945525 5.268758 7.798536 6.343939 7.541451 39 H 8.815683 7.029213 9.702181 8.105258 9.391198 40 H 11.151702 10.242957 12.388795 11.574238 12.588354 41 H 11.226533 9.499989 12.161279 10.580454 11.872490 42 H 9.178018 8.508211 10.291329 9.696845 10.532885 43 H 2.922752 4.322024 4.258671 5.322873 5.301758 44 H 9.617027 8.136606 10.323280 8.954012 10.023337 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344783 3.257865 0.000000 34 H 9.981583 2.609181 1.779648 0.000000 35 H 8.265161 3.059497 4.253881 4.743355 0.000000 36 H 9.995839 2.499026 4.713880 4.530874 1.776339 37 H 9.054159 2.476454 4.852335 4.878296 1.774386 38 H 8.707995 4.034412 2.593437 3.459704 3.483187 39 H 10.540150 4.309265 4.529279 4.583334 3.537611 40 H 13.946082 4.494159 6.149471 4.651478 6.451199 41 H 13.017682 5.796719 6.603376 6.120595 5.557131 42 H 11.802741 4.912387 3.586339 2.548796 6.839652 43 H 6.636522 5.146415 4.666349 5.387876 5.922139 44 H 10.998639 6.969318 4.764616 5.189278 7.117449 45 H 4.581839 6.841824 5.922717 7.089295 6.698136 46 H 4.598652 5.572176 4.465134 5.997036 3.825598 47 H 2.674798 8.955083 7.710615 9.129111 8.192152 48 H 2.675887 8.048522 6.678364 8.332629 6.087636 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984363 4.817126 0.000000 39 H 3.153667 4.698828 2.421695 0.000000 40 H 4.950450 6.147344 6.059182 4.950865 0.000000 41 H 4.513229 6.281190 4.778152 2.500402 4.299670 42 H 6.418887 7.185356 4.509746 5.359426 4.681564 43 H 6.816083 5.593357 6.664909 8.344929 9.350645 44 H 7.263229 8.337616 3.667691 4.675048 7.143765 45 H 8.000824 6.729455 7.468072 9.319551 11.188596 46 H 5.531511 4.937834 4.364735 6.013001 9.487883 47 H 9.734433 8.528128 8.826493 10.758990 13.290949 48 H 7.849091 7.215583 6.434469 8.081273 11.917093 41 42 43 44 45 41 H 0.000000 42 H 6.242010 0.000000 43 H 10.483426 7.606910 0.000000 44 H 5.818819 4.166165 9.291833 0.000000 45 H 11.664045 9.217092 2.261053 10.089228 0.000000 46 H 8.481973 7.961242 4.792170 7.392847 4.297025 47 H 13.211947 11.101102 4.708319 11.248222 2.453834 48 H 10.525175 10.105668 6.344595 8.925411 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740322 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798321256 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 3196. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1451 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 726. Iteration 1 A^-1*A deviation from orthogonality is 3.11D-15 for 2425 663. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000440 -0.000002373 -0.000001743 2 9 0.000000342 -0.000001710 -0.000000403 3 9 -0.000000241 0.000001079 0.000000233 4 8 -0.000000252 0.000001121 0.000000453 5 7 -0.000000138 -0.000000723 0.000002589 6 7 -0.000000155 -0.000000228 -0.000001122 7 7 -0.000000024 0.000000248 0.000002744 8 7 0.000000083 -0.000000934 0.000004223 9 7 -0.000000332 0.000001765 -0.000000437 10 6 -0.000000048 -0.000000017 0.000000180 11 6 0.000000117 -0.000000260 -0.000001151 12 6 0.000000160 -0.000001052 0.000001081 13 6 -0.000000113 0.000000353 0.000000115 14 6 -0.000000067 0.000000831 -0.000002114 15 6 0.000000274 -0.000000830 -0.000001303 16 6 0.000000148 -0.000000581 -0.000000114 17 6 -0.000000180 0.000001496 0.000000567 18 6 0.000000120 -0.000000935 -0.000001394 19 6 0.000000145 -0.000000338 0.000000013 20 6 -0.000000332 0.000001787 0.000000415 21 6 0.000000213 -0.000001319 0.000003043 22 6 0.000000453 -0.000002170 -0.000001353 23 6 -0.000000196 0.000000844 0.000000198 24 6 0.000000194 -0.000000356 -0.000001056 25 6 -0.000000351 0.000000377 0.000004040 26 6 0.000000420 -0.000001004 -0.000001296 27 6 -0.000000158 0.000000918 -0.000000861 28 6 0.000000128 -0.000000412 -0.000001353 29 6 -0.000000029 0.000001451 -0.000000488 30 6 -0.000000070 0.000000738 -0.000000694 31 6 -0.000000372 0.000001295 -0.000000567 32 1 0.000000248 -0.000001002 -0.000001580 33 1 0.000000145 -0.000001073 0.000001092 34 1 0.000000340 -0.000001843 0.000000728 35 1 -0.000000233 0.000001537 -0.000001843 36 1 -0.000000143 0.000001184 -0.000002117 37 1 -0.000000002 0.000000535 -0.000003093 38 1 -0.000000252 0.000001194 0.000001386 39 1 -0.000000438 0.000002220 0.000000593 40 1 0.000000183 -0.000001082 -0.000000274 41 1 -0.000000527 0.000002711 0.000000635 42 1 0.000000365 -0.000002227 0.000002733 43 1 0.000000636 -0.000002897 -0.000001636 44 1 -0.000000309 0.000000916 0.000004693 45 1 0.000000374 -0.000001992 -0.000001634 46 1 -0.000000283 0.000001381 -0.000000532 47 1 0.000000169 -0.000001007 -0.000001365 48 1 -0.000000452 0.000002381 -0.000000230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004693 RMS 0.000001283 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 0.000000050 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= -7.28D-12 DEPred=-2.58D-12 R= 2.82D+00 Trust test= 2.82D+00 RLast= 2.38D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 212 211 210 209 208 207 206 205 204 203 RFO step: Lambda=-2.63866470D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001869 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77842 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25350 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00280 -0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 D5 -2.79781 0.00000 0.00000 -0.00001 -0.00001 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00001 -0.00001 -0.71853 D7 1.40478 0.00000 0.00000 -0.00001 -0.00001 1.40478 D8 3.11190 -0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 0.00001 0.00001 -0.98590 D11 1.09985 0.00000 0.00000 0.00001 0.00001 1.09986 D12 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D13 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 D14 -2.07794 0.00000 0.00000 0.00001 0.00001 -2.07792 D15 -0.01836 0.00000 0.00000 0.00001 0.00001 -0.01834 D16 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 0.00000 0.00000 -0.00000 -0.00000 0.03547 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00695 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D26 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D30 -0.91569 0.00000 0.00000 0.00001 0.00001 -0.91568 D31 1.25265 0.00000 0.00000 0.00001 0.00001 1.25266 D32 -2.98203 0.00000 0.00000 0.00001 0.00001 -2.98202 D33 -2.98591 0.00000 0.00000 0.00001 0.00001 -2.98590 D34 -0.81757 0.00000 0.00000 0.00001 0.00001 -0.81756 D35 1.23093 0.00000 0.00000 0.00001 0.00001 1.23094 D36 1.18052 0.00000 0.00000 0.00001 0.00001 1.18053 D37 -2.93433 0.00000 0.00000 0.00001 0.00001 -2.93432 D38 -0.88582 0.00000 0.00000 0.00001 0.00001 -0.88581 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 0.00000 0.00000 0.00000 0.00000 -0.92405 D41 -3.02402 0.00000 0.00000 0.00001 0.00001 -3.02402 D42 -3.07199 0.00000 0.00000 0.00001 0.00001 -3.07199 D43 1.12662 0.00000 0.00000 0.00001 0.00001 1.12663 D44 -0.97334 0.00000 0.00000 0.00001 0.00001 -0.97334 D45 -0.96637 0.00000 0.00000 0.00001 0.00001 -0.96637 D46 -3.05094 0.00000 0.00000 0.00001 0.00001 -3.05094 D47 1.13228 0.00000 0.00000 0.00001 0.00001 1.13228 D48 -3.09425 0.00000 0.00000 0.00001 0.00001 -3.09424 D49 0.05352 0.00000 0.00000 0.00001 0.00001 0.05352 D50 1.12908 0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00634 0.00000 0.00000 0.00001 0.00001 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 0.00001 0.00001 2.16437 D54 1.12674 0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 -0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11795 D61 1.06270 0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00001 0.00001 1.93531 D64 -1.23683 0.00000 0.00000 0.00001 0.00001 -1.23683 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94349 0.00000 0.00000 0.00001 0.00001 0.94350 D67 -0.10284 0.00000 0.00000 0.00001 0.00001 -0.10283 D68 3.00821 0.00000 0.00000 0.00001 0.00001 3.00822 D69 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05096 -0.00000 0.00000 -0.00001 -0.00001 -3.05096 D90 0.09124 -0.00000 0.00000 -0.00001 -0.00001 0.09123 D91 0.09489 0.00000 0.00000 -0.00001 -0.00001 0.09488 D92 -3.04610 0.00000 0.00000 -0.00001 -0.00001 -3.04611 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13678 D102 0.01185 0.00000 0.00000 -0.00000 -0.00000 0.01185 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00000 -0.00000 -3.13034 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 0.00000 0.00000 -0.00339 D108 3.14019 0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000090 0.000006 NO RMS Displacement 0.000019 0.000004 NO Predicted change in Energy=-6.739207D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720601 2.572119 2 9 0 -3.568662 -1.110778 1.745521 3 9 0 -7.012483 -1.111375 -1.421966 4 8 0 -0.870881 0.268616 -1.268148 5 7 0 -2.116369 2.042199 0.709445 6 7 0 1.546301 -1.023607 0.239129 7 7 0 -1.807980 2.736005 -0.408264 8 7 0 -3.470210 3.763717 0.716451 9 7 0 8.641672 0.969551 -1.663906 10 6 0 -1.557700 -0.217219 -0.142861 11 6 0 -0.888940 -1.569581 0.262735 12 6 0 -1.426300 0.804078 1.011935 13 6 0 -3.036611 -0.461810 -0.473751 14 6 0 -0.805622 -2.526571 -0.929589 15 6 0 0.475064 -1.390098 0.874457 16 6 0 -3.968621 -0.892773 0.471575 17 6 0 -3.517902 -0.264001 -1.770259 18 6 0 2.648258 -0.974219 1.063729 19 6 0 -5.305126 -1.117965 0.185342 20 6 0 -4.850777 -0.476841 -2.109086 21 6 0 -3.108903 2.666779 1.363139 22 6 0 2.400797 -1.320550 2.369776 23 6 0 -5.723948 -0.900678 -1.119188 24 6 0 3.942808 -0.566296 0.498534 25 6 0 -2.650074 3.756346 -0.359994 26 6 0 5.123701 -0.597718 1.256085 27 6 0 4.007696 -0.131743 -0.833818 28 6 0 6.332103 -0.203668 0.705809 29 6 0 5.211375 0.264014 -1.395383 30 6 0 6.383510 0.231338 -0.627061 31 6 0 7.628227 0.638190 -1.199035 32 1 0 -1.532968 -2.012619 1.028642 33 1 0 -0.366503 1.026405 1.160716 34 1 0 -1.844469 0.412607 1.939186 35 1 0 -0.148431 -2.116443 -1.697673 36 1 0 -1.795882 -2.689942 -1.362434 37 1 0 -0.407203 -3.492171 -0.607327 38 1 0 -1.058948 1.225535 -1.330626 39 1 0 -2.811912 0.059088 -2.526918 40 1 0 -5.991244 -1.450680 0.954965 41 1 0 -5.211352 -0.319956 -3.119393 42 1 0 -3.524104 2.297224 2.290476 43 1 0 3.083839 -1.358043 3.206302 44 1 0 -2.663334 4.517480 -1.128072 45 1 0 5.106109 -0.939027 2.285868 46 1 0 3.095981 -0.108464 -1.420069 47 1 0 7.239287 -0.232870 1.299869 48 1 0 5.250633 0.599949 -2.426208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436897 0.000000 3 F 8.748953 4.678983 0.000000 4 O 4.617836 4.273518 6.296611 0.000000 5 N 5.082427 3.622689 6.201602 2.933890 0.000000 6 N 2.562503 5.332885 8.718929 3.128017 4.799533 7 N 5.939316 4.747266 6.551090 2.775889 1.351201 8 N 7.163236 4.982909 6.394298 4.786530 2.190105 9 N 9.353916 12.846954 15.793713 9.546549 11.068822 10 C 3.866019 2.899725 5.673649 1.405001 2.478609 11 C 2.834541 3.096784 6.367571 2.392258 3.840714 12 C 3.678915 2.965559 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914630 4.098179 6.385166 2.816372 5.027737 15 C 1.750889 4.145901 7.836747 3.025501 4.303884 16 C 5.228880 1.352935 3.591432 3.737841 3.478718 17 C 6.258851 3.616673 3.612679 2.746364 3.664939 18 C 2.538598 6.255684 9.976343 4.400753 5.650307 19 C 6.534254 2.334420 2.344899 4.868035 4.519899 20 C 7.402937 4.111410 2.355364 4.135512 4.665476 21 C 5.965238 3.824596 6.104850 4.205187 1.342587 22 C 1.712817 6.005676 10.150414 5.144300 5.871079 23 C 7.495341 3.591094 1.340295 4.994166 5.001904 24 C 3.980068 7.633716 11.135701 5.195175 6.600179 25 C 7.080893 5.381998 6.622168 4.019270 2.089699 26 C 4.705557 8.721236 12.438761 6.561806 7.725710 27 C 4.975189 8.063046 11.079258 4.914209 6.679212 28 C 6.080283 9.996450 13.543609 7.483484 8.741889 29 C 6.293189 9.425730 12.301021 6.083588 7.828670 30 C 6.768106 10.318728 13.486563 7.282759 8.792805 31 C 8.193123 11.708955 14.746562 8.507420 10.028494 32 H 2.769296 2.339077 6.069828 3.304185 4.108989 33 H 3.283219 3.894017 7.443749 2.593843 2.073045 34 H 3.416209 2.308907 6.350451 3.354937 2.059554 35 H 4.380736 4.956302 6.942723 2.528821 5.192427 36 H 4.784359 3.910997 5.450537 3.101223 5.175766 37 H 3.818523 4.604535 7.068348 3.846453 5.940066 38 H 5.212972 4.606486 6.396411 0.977224 2.438641 39 H 6.468250 4.493884 4.498411 2.322931 3.858828 40 H 6.935510 2.570879 2.609187 5.840919 5.222560 41 H 8.358547 5.195308 2.598399 4.755335 5.460650 42 H 5.871157 3.451586 6.129402 4.880435 2.132231 43 H 2.447697 6.815482 11.109340 6.189227 6.696126 44 H 8.014996 6.383922 7.119374 4.613605 3.130920 45 H 4.437183 8.693280 12.674305 7.057892 7.971010 46 H 4.904183 7.446010 10.158095 3.987639 6.027336 47 H 6.780323 10.852700 14.535925 8.521798 9.646391 48 H 7.116509 9.905043 12.422607 6.238895 8.135424 6 7 8 9 10 6 N 0.000000 7 N 5.079861 0.000000 8 N 6.950661 2.254814 0.000000 9 N 7.611735 10.672030 12.655874 0.000000 10 C 3.229705 2.975669 4.499329 10.380231 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574075 2.427960 3.608926 10.418808 1.547212 13 C 4.671927 3.426345 4.411311 11.825716 1.535087 14 C 3.025945 5.382490 7.026891 10.100171 2.552973 15 C 1.298271 4.886961 6.492454 8.871568 2.557872 16 C 5.521369 4.313991 4.689486 12.924706 2.578070 17 C 5.500981 3.711993 4.733763 12.222447 2.548138 18 C 1.377212 5.982523 7.746243 6.865803 4.440607 19 C 6.852287 5.237889 5.242119 14.222890 3.868108 20 C 6.836349 4.740653 5.279390 13.577055 3.844191 21 C 6.045930 2.198878 1.323639 12.252331 3.604402 22 C 2.314735 6.472012 7.940528 7.775839 4.816677 23 C 7.397071 5.391260 5.495952 14.497086 4.333354 24 C 2.453502 6.693208 8.587743 5.395767 5.548768 25 C 6.388776 1.323839 1.353296 11.703416 4.126699 26 C 3.743444 7.869686 9.652389 4.833095 6.836881 27 C 2.829329 6.498243 8.573041 4.834835 5.608775 28 C 4.877908 8.726041 10.574762 3.510855 7.935327 29 C 4.214542 7.507096 9.595712 3.512382 6.900780 30 C 5.071860 8.568648 10.553603 2.592161 7.968593 31 C 6.466816 9.698874 11.688170 1.163175 9.285929 32 H 3.329170 4.968879 6.100527 10.939216 2.143943 33 H 2.951388 2.731718 4.162120 9.440813 2.159829 34 H 4.055888 3.303034 3.920211 11.101875 2.194045 35 H 2.795998 5.287998 7.172064 9.316137 2.830289 36 H 4.063479 5.509218 6.983900 11.064597 2.767391 37 H 3.259828 6.386859 7.986383 10.144233 3.502097 38 H 3.782868 1.921801 4.055500 9.709718 1.934187 39 H 5.274208 3.558435 4.967603 11.522080 2.707974 40 H 7.583495 6.073419 5.796761 15.061150 4.731064 41 H 7.578962 5.317147 5.866998 13.988837 4.713754 42 H 6.398824 3.228127 2.151989 12.861024 4.013763 43 H 3.358569 7.331862 8.682588 7.747653 5.836288 44 H 7.091819 2.103190 2.149762 11.860779 4.960891 45 H 4.107131 8.280629 9.906165 5.634145 7.129241 46 H 2.447843 5.758783 7.916652 5.654756 4.826990 47 H 5.844701 9.673933 11.445803 3.492343 8.914522 48 H 4.843762 7.645838 9.794837 3.495262 7.227367 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073815 0.000000 15 C 1.505631 2.906629 3.874435 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825849 4.489541 17 C 3.570581 3.640906 1.397033 3.630759 4.920000 18 C 3.675298 4.446014 5.911358 4.279299 2.220710 19 C 4.439892 4.407130 2.451755 4.844871 5.827480 20 C 4.745078 4.807138 2.442487 4.685711 6.172532 21 C 4.907736 2.534592 3.628700 6.126385 5.435245 22 C 3.914589 4.583061 6.195845 4.756198 2.439112 23 C 5.072913 5.090939 2.798387 5.183571 6.530077 24 C 4.940442 5.564964 7.047592 5.331960 3.584022 25 C 5.644013 3.477888 4.237357 6.572784 6.146238 26 C 6.171151 6.702771 8.342751 6.607156 4.731102 27 C 5.219852 5.814712 7.061223 5.377025 4.120819 28 C 7.362438 7.829564 9.446206 7.682286 5.978375 29 C 6.582193 7.081354 8.330997 6.648953 5.506442 30 C 7.544771 8.000467 9.446833 7.705920 6.308197 31 C 8.919258 9.322036 10.745921 9.012110 7.718877 32 H 1.094381 2.818765 2.631186 2.151243 2.107960 33 H 2.796149 1.093038 3.466373 4.145580 2.574814 34 H 2.766332 1.089913 2.829854 4.236489 3.124680 35 H 2.165782 4.183822 3.546461 1.090898 2.744481 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718969 38 H 3.221859 2.408353 2.737247 3.781971 3.749283 39 H 3.759328 3.872779 2.130098 3.641743 4.947091 40 H 5.150421 5.091748 3.427674 5.621367 6.467093 41 H 5.628819 5.714713 3.427687 5.392110 7.030745 42 H 5.099804 2.874880 3.935844 6.405307 5.620925 43 H 4.948970 5.461809 7.197634 5.796461 3.499176 44 H 6.491158 4.460857 5.035951 7.287602 6.982775 45 H 6.358559 6.879947 8.610873 6.914334 4.862317 46 H 4.565773 5.215209 6.215228 4.616310 3.711690 47 H 8.302441 8.732157 10.430352 8.657489 6.875672 48 H 7.044971 7.512917 8.580084 6.978052 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643822 6.823300 0.000000 19 C 1.385238 2.783487 8.003033 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768875 4.309865 6.818462 4.531544 4.997281 22 C 6.660004 7.299807 1.373660 8.012118 8.564892 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918208 7.803909 1.470274 9.269666 9.172504 25 C 4.903507 4.348007 7.244139 5.577240 5.081564 26 C 9.130872 9.162283 2.511289 10.496550 10.527545 27 C 8.118181 7.584790 2.481637 9.420190 8.956448 28 C 10.326405 10.156631 3.780551 11.684687 11.534950 29 C 9.439068 8.753263 3.761651 10.724054 10.114601 30 C 10.470781 9.979490 4.273669 11.794271 11.353728 31 C 11.816162 11.197162 5.702636 13.125250 12.561729 32 H 2.738025 3.851166 4.308382 3.967459 4.817863 33 H 4.139252 4.493003 3.619487 5.471715 5.749788 34 H 2.893081 4.125307 4.782709 4.170703 5.120304 35 H 4.560357 3.845796 4.092858 5.579804 4.996961 36 H 3.363659 3.002810 5.346059 4.145059 3.845477 37 H 4.539228 4.631408 4.297482 5.500438 5.576096 38 H 4.025091 2.908341 4.931047 5.081356 4.228718 39 H 3.351862 1.084131 6.616187 3.867548 2.149133 40 H 2.153121 3.866843 8.653314 1.083410 3.411368 41 H 3.842857 2.165887 8.927488 3.401013 1.084135 42 H 3.698930 4.800987 7.092622 4.389436 5.367647 43 H 7.578417 8.339429 2.219836 8.919561 9.591038 44 H 5.790811 4.899515 7.948318 6.361004 5.539904 45 H 9.254432 9.554129 2.745158 10.622525 10.893522 46 H 7.355410 6.624973 2.668191 8.612493 7.985075 47 H 11.257831 11.186768 4.656491 12.624891 12.563843 48 H 9.778548 8.835377 4.629257 11.008881 10.163589 21 22 23 24 25 21 C 0.000000 22 C 6.875239 0.000000 23 C 5.072195 8.852155 0.000000 24 C 7.805572 2.539338 9.806886 0.000000 25 C 2.089705 7.664060 5.631425 7.930221 0.000000 26 C 8.856871 3.029355 11.108789 1.403345 9.055449 27 C 7.956402 3.776030 9.766146 1.402929 7.724484 28 C 9.889598 4.412638 12.213304 2.425529 9.874065 29 C 9.088991 4.958489 11.000640 2.426025 8.664341 30 C 9.999909 5.220286 12.170217 2.803607 9.700652 31 C 11.223452 6.625639 13.440799 4.232593 10.773596 32 H 4.948962 4.213325 4.838791 5.688320 6.037979 33 H 3.201962 3.824653 6.133011 4.641696 3.870379 34 H 2.648002 4.605598 5.111626 6.043700 4.137127 35 H 6.404076 4.865815 5.735776 4.895356 6.522060 36 H 6.152011 5.780722 4.323232 6.395751 6.579450 37 H 7.008180 4.632920 5.936801 5.357823 7.591617 38 H 3.679113 5.669688 5.131054 5.619079 3.143058 39 H 4.692633 7.283774 3.373841 7.427699 4.288528 40 H 5.042615 8.511462 2.162420 9.983780 6.325002 41 H 5.782212 9.438060 2.144951 9.846254 5.548934 42 H 1.081164 6.942552 5.166401 8.195460 3.149278 43 H 7.612260 1.080614 9.823246 2.949016 8.470726 44 H 3.135245 8.483098 6.222851 8.493041 1.081409 45 H 9.018852 2.733370 11.352797 2.164892 9.444866 46 H 7.344986 4.039228 8.860546 2.146571 7.005546 47 H 10.746954 5.073335 13.203911 3.408825 10.792056 48 H 9.408123 5.900113 11.153547 3.409494 8.755185 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718566 3.719466 2.452976 2.453515 1.428987 32 H 6.809179 6.140473 8.076872 7.519649 8.393290 33 H 5.726186 4.945007 6.825786 6.182848 7.027870 34 H 7.074092 6.498747 8.292005 7.805534 8.620796 35 H 6.231098 4.686008 7.171663 5.872433 7.023143 36 H 7.688606 6.364380 8.747761 7.604511 8.716484 37 H 6.514681 5.552937 7.612938 6.804291 7.744591 38 H 6.945536 5.268767 7.798546 6.343947 7.541459 39 H 8.815694 7.029230 9.702195 8.105277 9.391215 40 H 11.151691 10.242956 12.388786 11.574238 12.588349 41 H 11.226543 9.500007 12.161293 10.580476 11.872509 42 H 9.177972 8.508179 10.291280 9.696808 10.532840 43 H 2.922751 4.322024 4.258669 5.322873 5.301758 44 H 9.617035 8.136615 10.323287 8.954020 10.023343 45 H 1.085013 3.404506 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344750 3.257874 0.000000 34 H 9.981548 2.609184 1.779648 0.000000 35 H 8.265171 3.059496 4.253873 4.743352 0.000000 36 H 9.995849 2.499027 4.713878 4.530879 1.776339 37 H 9.054178 2.476452 4.852335 4.878294 1.774386 38 H 8.708002 4.034412 2.593437 3.459706 3.483186 39 H 10.540168 4.309255 4.529280 4.583340 3.537615 40 H 13.946078 4.494155 6.149471 4.651481 6.451217 41 H 13.017704 5.796707 6.603376 6.120602 5.557142 42 H 11.802693 4.912392 3.586332 2.548795 6.839660 43 H 6.636520 5.146414 4.666356 5.387857 5.922137 44 H 10.998643 6.969314 4.764618 5.189277 7.117452 45 H 4.581838 6.841824 5.922700 7.089262 6.698141 46 H 4.598652 5.572178 4.465107 5.997013 3.825605 47 H 2.674797 8.955084 7.710589 9.129075 8.192160 48 H 2.675887 8.048524 6.678331 8.332601 6.087646 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984350 4.817124 0.000000 39 H 3.153650 4.698819 2.421694 0.000000 40 H 4.950472 6.147353 6.059175 4.950865 0.000000 41 H 4.513222 6.281184 4.778147 2.500402 4.299670 42 H 6.418904 7.185362 4.509755 5.359455 4.681576 43 H 6.816083 5.593357 6.664929 8.344936 9.350628 44 H 7.263218 8.337614 3.667695 4.675052 7.143736 45 H 8.000830 6.729468 7.468084 9.319560 11.188581 46 H 5.531516 4.937846 4.364744 6.013019 9.487887 47 H 9.734441 8.528145 8.826503 10.759004 13.290936 48 H 7.849100 7.215600 6.434475 8.081294 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242045 0.000000 43 H 10.483427 7.606880 0.000000 44 H 5.818810 4.166165 9.291855 0.000000 45 H 11.664051 9.217044 2.261050 10.089236 0.000000 46 H 8.481993 7.961219 4.792171 7.392857 4.297025 47 H 13.211960 11.101048 4.708317 11.248228 2.453834 48 H 10.525201 10.105634 6.344595 8.925417 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802061147 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000001 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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 598. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 598. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2578 204. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000539 -0.000002378 -0.000001444 2 9 0.000000300 -0.000001806 -0.000000233 3 9 -0.000000161 0.000001091 0.000000216 4 8 -0.000000153 0.000001142 0.000000514 5 7 0.000000303 -0.000000780 0.000002051 6 7 0.000000308 -0.000000152 -0.000001117 7 7 -0.000000357 0.000000400 0.000003132 8 7 -0.000000100 -0.000000620 0.000004044 9 7 -0.000000263 0.000001803 -0.000000507 10 6 -0.000000008 0.000000208 0.000000104 11 6 0.000000106 -0.000000362 -0.000001305 12 6 0.000000177 -0.000000961 0.000001035 13 6 -0.000000003 0.000000275 0.000000258 14 6 -0.000000109 0.000000826 -0.000002122 15 6 0.000000122 -0.000000765 -0.000001328 16 6 0.000000072 -0.000000522 -0.000000106 17 6 -0.000000433 0.000001524 0.000000234 18 6 0.000000389 -0.000000908 -0.000001072 19 6 -0.000000093 -0.000000374 -0.000000196 20 6 -0.000000324 0.000001791 0.000000488 21 6 0.000000101 -0.000001446 0.000003080 22 6 0.000000380 -0.000002111 -0.000001810 23 6 -0.000000095 0.000000827 0.000000295 24 6 -0.000000041 -0.000000366 -0.000001165 25 6 0.000000047 0.000000069 0.000003947 26 6 0.000000019 -0.000001046 -0.000001351 27 6 -0.000000094 0.000000834 -0.000000565 28 6 0.000000111 -0.000000533 -0.000001042 29 6 -0.000000446 0.000001404 -0.000000572 30 6 -0.000000113 0.000000792 -0.000000885 31 6 -0.000000143 0.000001339 -0.000000614 32 1 0.000000226 -0.000001048 -0.000001451 33 1 0.000000197 -0.000001154 0.000001096 34 1 0.000000286 -0.000001901 0.000000830 35 1 -0.000000198 0.000001559 -0.000001880 36 1 -0.000000146 0.000001189 -0.000002101 37 1 0.000000020 0.000000519 -0.000003084 38 1 -0.000000285 0.000001154 0.000001416 39 1 -0.000000421 0.000002259 0.000000618 40 1 0.000000244 -0.000001089 -0.000000227 41 1 -0.000000494 0.000002710 0.000000691 42 1 0.000000248 -0.000002289 0.000002916 43 1 0.000000501 -0.000002900 -0.000001785 44 1 -0.000000357 0.000000987 0.000004747 45 1 0.000000450 -0.000001974 -0.000001648 46 1 -0.000000180 0.000001399 -0.000000544 47 1 0.000000281 -0.000001006 -0.000001305 48 1 -0.000000410 0.000002389 -0.000000252 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004747 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000247 RMS 0.000000057 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= -9.50D-11 DEPred=-6.74D-12 R= 1.41D+01 Trust test= 1.41D+01 RLast= 5.58D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 213 212 211 210 209 208 207 206 205 204 RFO step: Lambda=-3.15770932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77842 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56245 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98590 -0.00000 0.00000 -0.00001 -0.00001 -0.98591 D11 1.09986 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3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000027 0.000004 NO Predicted change in Energy=-8.292025D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747696 -1.720563 2.572132 2 9 0 -3.568673 -1.110800 1.745512 3 9 0 -7.012469 -1.111392 -1.422003 4 8 0 -0.870876 0.268639 -1.268126 5 7 0 -2.116391 2.042201 0.709465 6 7 0 1.546306 -1.023598 0.239133 7 7 0 -1.807986 2.736021 -0.408231 8 7 0 -3.470252 3.763704 0.716458 9 7 0 8.641684 0.969493 -1.663941 10 6 0 -1.557701 -0.217208 -0.142847 11 6 0 -0.888935 -1.569568 0.262745 12 6 0 -1.426318 0.804082 1.011956 13 6 0 -3.036609 -0.461807 -0.473751 14 6 0 -0.805613 -2.526554 -0.929581 15 6 0 0.475069 -1.390079 0.874466 16 6 0 -3.968623 -0.892785 0.471564 17 6 0 -3.517891 -0.263988 -1.770261 18 6 0 2.648264 -0.974203 1.063732 19 6 0 -5.305124 -1.117985 0.185319 20 6 0 -4.850763 -0.476835 -2.109099 21 6 0 -3.108947 2.666764 1.363143 22 6 0 2.400802 -1.320517 2.369783 23 6 0 -5.723938 -0.900688 -1.119213 24 6 0 3.942815 -0.566294 0.498531 25 6 0 -2.650093 3.756352 -0.359969 26 6 0 5.123707 -0.597707 1.256082 27 6 0 4.007704 -0.131765 -0.833829 28 6 0 6.332111 -0.203673 0.705798 29 6 0 5.211384 0.263977 -1.395402 30 6 0 6.383520 0.231309 -0.627080 31 6 0 7.628239 0.638145 -1.199062 32 1 0 -1.532960 -2.012611 1.028652 33 1 0 -0.366524 1.026414 1.160749 34 1 0 -1.844495 0.412604 1.939200 35 1 0 -0.148428 -2.116420 -1.697667 36 1 0 -1.795873 -2.689933 -1.362424 37 1 0 -0.407185 -3.492152 -0.607323 38 1 0 -1.058945 1.225557 -1.330597 39 1 0 -2.811899 0.059113 -2.526911 40 1 0 -5.991245 -1.450712 0.954933 41 1 0 -5.211331 -0.319943 -3.119408 42 1 0 -3.524163 2.297195 2.290467 43 1 0 3.083844 -1.358003 3.206309 44 1 0 -2.663344 4.517494 -1.128040 45 1 0 5.106115 -0.938997 2.285871 46 1 0 3.095989 -0.108493 -1.420081 47 1 0 7.239296 -0.232868 1.299859 48 1 0 5.250643 0.599893 -2.426233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436908 0.000000 3 F 8.748963 4.678982 0.000000 4 O 4.617821 4.273520 6.296612 0.000000 5 N 5.082412 3.622696 6.201603 2.933888 0.000000 6 N 2.562503 5.332898 8.718928 3.128015 4.799551 7 N 5.939293 4.747279 6.551104 2.775890 1.351201 8 N 7.163225 4.982913 6.394285 4.786523 2.190105 9 N 9.353917 12.846977 15.793705 9.546553 11.068873 10 C 3.866011 2.899727 5.673649 1.405001 2.478608 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678902 2.965563 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419707 2.918365 14 C 3.914638 4.098169 6.385157 2.816376 5.027737 15 C 1.750890 4.145910 7.836750 3.025493 4.303886 16 C 5.228888 1.352935 3.591432 3.737842 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664935 18 C 2.538598 6.255701 9.976345 4.400746 5.650322 19 C 6.534264 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665472 21 C 5.965231 3.824597 6.104833 4.205180 1.342587 22 C 1.712817 6.005692 10.150421 5.144286 5.871079 23 C 7.495349 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633734 11.135700 5.195172 6.600206 25 C 7.080874 5.382008 6.622174 4.019267 2.089699 26 C 4.705557 8.721255 12.438761 6.561799 7.725732 27 C 4.975189 8.063065 11.079253 4.914213 6.679254 28 C 6.080284 9.996470 13.543608 7.483480 8.741920 29 C 6.293189 9.425750 12.301013 6.083594 7.828719 30 C 6.768107 10.318750 13.486559 7.282760 8.792848 31 C 8.193123 11.708978 14.746555 8.507424 10.028542 32 H 2.769298 2.339077 6.069837 3.304186 4.108987 33 H 3.283195 3.894020 7.443749 2.593844 2.073045 34 H 3.416205 2.308910 6.350449 3.354936 2.059554 35 H 4.380745 4.956292 6.942704 2.528822 5.192426 36 H 4.784365 3.910978 5.450524 3.101235 5.175766 37 H 3.818536 4.604528 7.068345 3.846455 5.940066 38 H 5.212952 4.606490 6.396416 0.977224 2.438638 39 H 6.468246 4.493885 4.498411 2.322931 3.858821 40 H 6.935523 2.570877 2.609188 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755336 5.460645 42 H 5.871158 3.451578 6.129371 4.880426 2.132232 43 H 2.447697 6.815499 11.109349 6.189212 6.696124 44 H 8.014975 6.383934 7.119387 4.613604 3.130920 45 H 4.437184 8.693299 12.674309 7.057882 7.971022 46 H 4.904183 7.446027 10.158087 3.987648 6.027384 47 H 6.780323 10.852722 14.535925 8.521792 9.646418 48 H 7.116509 9.905063 12.422596 6.238905 8.135481 6 7 8 9 10 6 N 0.000000 7 N 5.079871 0.000000 8 N 6.950680 2.254814 0.000000 9 N 7.611734 10.672068 12.655944 0.000000 10 C 3.229712 2.975673 4.499324 10.380243 0.000000 11 C 2.495804 4.453421 5.942461 10.049460 1.562252 12 C 3.574096 2.427959 3.608926 10.418851 1.547212 13 C 4.671930 3.426355 4.411302 11.825722 1.535088 14 C 3.025937 5.382495 7.026884 10.100151 2.552973 15 C 1.298270 4.886957 6.492457 8.871567 2.557871 16 C 5.521375 4.314003 4.689482 12.924717 2.578071 17 C 5.500979 3.712001 4.733745 12.222441 2.548138 18 C 1.377212 5.982524 7.746263 6.865802 4.440610 19 C 6.852292 5.237904 5.242113 14.222897 3.868109 20 C 6.836347 4.740662 5.279370 13.577045 3.844191 21 C 6.045953 2.198878 1.323639 12.252400 3.604395 22 C 2.314734 6.471998 7.940533 7.775840 4.816675 23 C 7.397071 5.391273 5.495938 14.497082 4.333354 24 C 2.453501 6.693221 8.587778 5.395767 5.548775 25 C 6.388788 1.323839 1.353296 11.703468 4.126699 26 C 3.743443 7.869692 9.652421 4.833095 6.836886 27 C 2.829328 6.498275 8.573092 4.834834 5.608788 28 C 4.877907 8.726055 10.574806 3.510855 7.935334 29 C 4.214540 7.507134 9.595772 3.512382 6.900794 30 C 5.071859 8.568678 10.553659 2.592162 7.968604 31 C 6.466815 9.698909 11.688234 1.163175 9.285942 32 H 3.329169 4.968881 6.100523 10.939213 2.143944 33 H 2.951414 2.731715 4.162124 9.440865 2.159829 34 H 4.055914 3.303034 3.920211 11.101924 2.194045 35 H 2.795993 5.288001 7.172055 9.316118 2.830287 36 H 4.063474 5.509229 6.983891 11.064579 2.767393 37 H 3.259812 6.386863 7.986377 10.144198 3.502097 38 H 3.782868 1.921801 4.055493 9.709732 1.934187 39 H 5.274203 3.558438 4.967581 11.522069 2.707975 40 H 7.583501 6.073435 5.796759 15.061160 4.731064 41 H 7.578957 5.317156 5.866975 13.988819 4.713754 42 H 6.398852 3.228127 2.151990 12.861104 4.013754 43 H 3.358569 7.331844 8.682593 7.747655 5.836284 44 H 7.091828 2.103191 2.149761 11.860825 4.960893 45 H 4.107131 8.280623 9.906186 5.634146 7.129242 46 H 2.447841 5.758825 7.916706 5.654755 4.827005 47 H 5.844700 9.673943 11.445844 3.492345 8.914528 48 H 4.843760 7.645889 9.794907 3.495262 7.227382 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073810 0.000000 15 C 1.505631 2.906633 3.874437 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825839 4.489546 17 C 3.570583 3.640904 1.397034 3.630758 4.919999 18 C 3.675298 4.446031 5.911361 4.279294 2.220710 19 C 4.439893 4.407131 2.451755 4.844860 5.827485 20 C 4.745081 4.807136 2.442487 4.685707 6.172532 21 C 4.907733 2.534592 3.628687 6.126377 5.435250 22 C 3.914589 4.583063 6.195847 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183563 6.530079 24 C 4.940441 5.564990 7.047596 5.331950 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702793 8.342755 6.607149 4.731102 27 C 5.219849 5.814751 7.061228 5.377007 4.120818 28 C 7.362436 7.829593 9.446210 7.682275 5.978374 29 C 6.582190 7.081396 8.331002 6.648933 5.506440 30 C 7.544769 8.000504 9.446838 7.705903 6.308196 31 C 8.919255 9.322077 10.745927 9.012091 7.718876 32 H 1.094381 2.818761 2.631192 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145584 2.574816 34 H 2.766334 1.089913 2.829852 4.236489 3.124692 35 H 2.165782 4.183825 3.546450 1.090898 2.744483 36 H 2.172309 4.240565 2.700688 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781975 3.749274 39 H 3.759332 3.872776 2.130099 3.641747 4.947088 40 H 5.150420 5.091749 3.427674 5.621354 6.467099 41 H 5.628821 5.714711 3.427687 5.392108 7.030744 42 H 5.099799 2.874880 3.935824 6.405294 5.620935 43 H 4.948970 5.461809 7.197636 5.796463 3.499176 44 H 6.491158 4.460857 5.035957 7.287604 6.982770 45 H 6.358559 6.879960 8.610875 6.914332 4.862317 46 H 4.565771 5.215252 6.215234 4.616287 3.711689 47 H 8.302440 8.732182 10.430356 8.657480 6.875672 48 H 7.044968 7.512965 8.580090 6.978028 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643831 6.823298 0.000000 19 C 1.385239 2.783488 8.003041 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768866 4.309845 6.818487 4.531533 4.997259 22 C 6.660013 7.299805 1.373659 8.012129 8.564892 23 C 2.368916 2.386607 8.652422 1.387236 1.386348 24 C 7.918218 7.803905 1.470273 9.269673 9.172499 25 C 4.903514 4.348004 7.244147 5.577248 5.081563 26 C 9.130882 9.162279 2.511288 10.496559 10.527540 27 C 8.118190 7.584786 2.481637 9.420195 8.956440 28 C 10.326416 10.156626 3.780551 11.684695 11.534944 29 C 9.439078 8.753258 3.761651 10.724059 10.114592 30 C 10.470791 9.979485 4.273669 11.794277 11.353720 31 C 11.816173 11.197157 5.702636 13.125257 12.561720 32 H 2.738031 3.851175 4.308382 3.967467 4.817874 33 H 4.139253 4.493002 3.619507 5.471716 5.749788 34 H 2.893081 4.125304 4.782736 4.170702 5.120300 35 H 4.560344 3.845785 4.092856 5.579787 4.996946 36 H 3.363643 3.002814 5.346056 4.145042 3.845476 37 H 4.539223 4.631411 4.297471 5.500433 5.576097 38 H 4.025095 2.908344 4.931040 5.081361 4.228721 39 H 3.351862 1.084131 6.616180 3.867548 2.149133 40 H 2.153121 3.866843 8.653324 1.083410 3.411368 41 H 3.842857 2.165887 8.927483 3.401013 1.084135 42 H 3.698910 4.800960 7.092657 4.389411 5.367616 43 H 7.578427 8.339426 2.219835 8.919573 9.591038 44 H 5.790821 4.899517 7.948319 6.361017 5.539910 45 H 9.254443 9.554126 2.745158 10.622535 10.893519 46 H 7.355419 6.624970 2.668191 8.612496 7.985066 47 H 11.257842 11.186763 4.656491 12.624900 12.563838 48 H 9.778557 8.835371 4.629256 11.008884 10.163578 21 22 23 24 25 21 C 0.000000 22 C 6.875251 0.000000 23 C 5.072177 8.852161 0.000000 24 C 7.805611 2.539338 9.806886 0.000000 25 C 2.089705 7.664052 5.631430 7.930241 0.000000 26 C 8.856909 3.029356 11.108790 1.403345 9.055464 27 C 7.956455 3.776030 9.766143 1.402929 7.724523 28 C 9.889646 4.412638 12.213304 2.425529 9.874090 29 C 9.089052 4.958489 11.000636 2.426025 8.664388 30 C 9.999968 5.220287 12.170215 2.803607 9.700692 31 C 11.223517 6.625640 13.440796 4.232593 10.773643 32 H 4.948957 4.213325 4.838801 5.688318 6.037980 33 H 3.201967 3.824650 6.133011 4.641730 3.870379 34 H 2.648002 4.605612 5.111624 6.043734 4.137127 35 H 6.404068 4.865818 5.735758 4.895349 6.522056 36 H 6.151998 5.780722 4.323221 6.395743 6.579453 37 H 7.008174 4.632920 5.936799 5.357803 7.591616 38 H 3.679106 5.669671 5.131058 5.619078 3.143055 39 H 4.692612 7.283766 3.373841 7.427690 4.288519 40 H 5.042607 8.511476 2.162420 9.983789 6.325013 41 H 5.782188 9.438058 2.144950 9.846245 5.548930 42 H 1.081164 6.942576 5.166371 8.195509 3.149278 43 H 7.612271 1.080614 9.823253 2.949016 8.470715 44 H 3.135245 8.483084 6.222862 8.493054 1.081409 45 H 9.018879 2.733370 11.352801 2.164892 9.444868 46 H 7.345041 4.039228 8.860542 2.146571 7.005592 47 H 10.746999 5.073336 13.203913 3.408825 10.792076 48 H 9.408192 5.900113 11.153541 3.409494 8.755244 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140471 8.076870 7.519645 8.393288 33 H 5.726212 4.945058 6.825820 6.182902 7.027917 34 H 7.074124 6.498790 8.292042 7.805581 8.620840 35 H 6.231094 4.685990 7.171654 5.872413 7.023128 36 H 7.688600 6.364365 8.747752 7.604494 8.716470 37 H 6.514665 5.552905 7.612916 6.804255 7.744561 38 H 6.945531 5.268780 7.798546 6.343963 7.541469 39 H 8.815684 7.029221 9.702184 8.105267 9.391205 40 H 11.151703 10.242963 12.388797 11.574245 12.588359 41 H 11.226534 9.499994 12.161282 10.580461 11.872495 42 H 9.178022 8.508238 10.291339 9.696876 10.532908 43 H 2.922751 4.322024 4.258670 5.322874 5.301759 44 H 9.617041 8.136649 10.323303 8.954062 10.023377 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344800 3.257867 0.000000 34 H 9.981595 2.609180 1.779648 0.000000 35 H 8.265154 3.059497 4.253882 4.743354 0.000000 36 H 9.995833 2.499026 4.713881 4.530874 1.776339 37 H 9.054145 2.476454 4.852337 4.878295 1.774386 38 H 8.708014 4.034412 2.593436 3.459705 3.483187 39 H 10.540158 4.309264 4.529279 4.583337 3.537608 40 H 13.946088 4.494160 6.149472 4.651480 6.451200 41 H 13.017688 5.796718 6.603376 6.120598 5.557127 42 H 11.802768 4.912383 3.586340 2.548796 6.839650 43 H 6.636522 5.146415 4.666348 5.387870 5.922141 44 H 10.998684 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922712 7.089286 6.698142 46 H 4.598652 5.572175 4.465165 5.997057 3.825580 47 H 2.674798 8.955083 7.710619 9.129110 8.192154 48 H 2.675887 8.048520 6.678392 8.332651 6.087621 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984362 4.817126 0.000000 39 H 3.153664 4.698825 2.421695 0.000000 40 H 4.950451 6.147346 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418883 7.185353 4.509747 5.359428 4.681555 43 H 6.816084 5.593359 6.664909 8.344928 9.350644 44 H 7.263226 8.337616 3.667693 4.675047 7.143752 45 H 8.000829 6.729461 7.468072 9.319551 11.188594 46 H 5.531498 4.937809 4.364765 6.013011 9.487891 47 H 9.734433 8.528126 8.826500 10.758993 13.290949 48 H 7.849079 7.215558 6.434499 8.081284 11.917102 41 42 43 44 45 41 H 0.000000 42 H 6.242011 0.000000 43 H 10.483425 7.606905 0.000000 44 H 5.818812 4.166165 9.291836 0.000000 45 H 11.664045 9.217085 2.261050 10.089230 0.000000 46 H 8.481980 7.961277 4.792172 7.392899 4.297025 47 H 13.211949 11.101107 4.708318 11.248240 2.453834 48 H 10.525183 10.105707 6.344596 8.925474 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796077071 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000001 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 381. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 3542 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1649. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000466 -0.000002386 -0.000001792 2 9 0.000000355 -0.000001685 -0.000000470 3 9 -0.000000220 0.000001082 0.000000248 4 8 -0.000000293 0.000001139 0.000000449 5 7 -0.000000034 -0.000000677 0.000002397 6 7 0.000000070 -0.000000177 -0.000001145 7 7 -0.000000050 0.000000250 0.000002779 8 7 0.000000060 -0.000000824 0.000004220 9 7 -0.000000280 0.000001804 -0.000000468 10 6 0.000000016 -0.000000026 0.000000135 11 6 0.000000031 -0.000000211 -0.000001203 12 6 0.000000087 -0.000000960 0.000001082 13 6 -0.000000078 0.000000375 0.000000106 14 6 -0.000000040 0.000000784 -0.000002129 15 6 0.000000173 -0.000000917 -0.000001193 16 6 0.000000115 -0.000000682 0.000000057 17 6 -0.000000230 0.000001514 0.000000502 18 6 0.000000071 -0.000000943 -0.000001366 19 6 0.000000193 -0.000000328 0.000000039 20 6 -0.000000368 0.000001771 0.000000455 21 6 0.000000142 -0.000001372 0.000003152 22 6 0.000000513 -0.000002141 -0.000001424 23 6 -0.000000205 0.000000876 0.000000057 24 6 0.000000174 -0.000000365 -0.000001080 25 6 -0.000000243 0.000000233 0.000004048 26 6 0.000000275 -0.000001034 -0.000001329 27 6 -0.000000171 0.000000880 -0.000000725 28 6 0.000000159 -0.000000474 -0.000001149 29 6 -0.000000190 0.000001450 -0.000000575 30 6 -0.000000117 0.000000743 -0.000000745 31 6 -0.000000247 0.000001315 -0.000000601 32 1 0.000000204 -0.000000999 -0.000001563 33 1 0.000000133 -0.000001076 0.000001090 34 1 0.000000315 -0.000001889 0.000000780 35 1 -0.000000230 0.000001556 -0.000001831 36 1 -0.000000155 0.000001195 -0.000002112 37 1 -0.000000004 0.000000544 -0.000003074 38 1 -0.000000229 0.000001191 0.000001381 39 1 -0.000000415 0.000002218 0.000000615 40 1 0.000000172 -0.000001086 -0.000000278 41 1 -0.000000516 0.000002710 0.000000661 42 1 0.000000337 -0.000002236 0.000002754 43 1 0.000000615 -0.000002882 -0.000001643 44 1 -0.000000307 0.000000916 0.000004690 45 1 0.000000400 -0.000001971 -0.000001662 46 1 -0.000000248 0.000001389 -0.000000526 47 1 0.000000211 -0.000000987 -0.000001382 48 1 -0.000000417 0.000002393 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004690 RMS 0.000001283 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 0.000000035 Search for a local minimum. Step number 214 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 214 DE= 9.05D-11 DEPred=-8.29D-12 R=-1.09D+01 Trust test=-1.09D+01 RLast= 6.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 214 213 212 211 210 209 208 207 206 205 RFO step: Lambda=-1.77317163D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002662 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 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D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000117 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-6.252536D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720604 2.572118 2 9 0 -3.568663 -1.110784 1.745520 3 9 0 -7.012484 -1.111373 -1.421967 4 8 0 -0.870881 0.268616 -1.268147 5 7 0 -2.116367 2.042198 0.709446 6 7 0 1.546301 -1.023607 0.239129 7 7 0 -1.807973 2.736005 -0.408261 8 7 0 -3.470206 3.763718 0.716449 9 7 0 8.641669 0.969555 -1.663908 10 6 0 -1.557700 -0.217220 -0.142860 11 6 0 -0.888940 -1.569582 0.262735 12 6 0 -1.426300 0.804076 1.011937 13 6 0 -3.036612 -0.461810 -0.473751 14 6 0 -0.805623 -2.526572 -0.929589 15 6 0 0.475064 -1.390100 0.874457 16 6 0 -3.968621 -0.892776 0.471574 17 6 0 -3.517902 -0.263998 -1.770258 18 6 0 2.648258 -0.974220 1.063729 19 6 0 -5.305126 -1.117967 0.185341 20 6 0 -4.850778 -0.476838 -2.109085 21 6 0 -3.108903 2.666779 1.363137 22 6 0 2.400798 -1.320552 2.369776 23 6 0 -5.723948 -0.900677 -1.119189 24 6 0 3.942807 -0.566296 0.498534 25 6 0 -2.650066 3.756348 -0.359992 26 6 0 5.123699 -0.597711 1.256087 27 6 0 4.007696 -0.131749 -0.833820 28 6 0 6.332101 -0.203661 0.705810 29 6 0 5.211374 0.264009 -1.395385 30 6 0 6.383508 0.231340 -0.627063 31 6 0 7.628225 0.638193 -1.199037 32 1 0 -1.532969 -2.012620 1.028643 33 1 0 -0.366504 1.026401 1.160720 34 1 0 -1.844473 0.412605 1.939187 35 1 0 -0.148432 -2.116444 -1.697673 36 1 0 -1.795883 -2.689943 -1.362433 37 1 0 -0.407204 -3.492172 -0.607327 38 1 0 -1.058945 1.225535 -1.330623 39 1 0 -2.811912 0.059092 -2.526917 40 1 0 -5.991245 -1.450683 0.954963 41 1 0 -5.211352 -0.319951 -3.119392 42 1 0 -3.524108 2.297223 2.290471 43 1 0 3.083839 -1.358046 3.206301 44 1 0 -2.663321 4.517483 -1.128070 45 1 0 5.106107 -0.939014 2.285871 46 1 0 3.095981 -0.108475 -1.420072 47 1 0 7.239285 -0.232857 1.299871 48 1 0 5.250632 0.599940 -2.426212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436898 0.000000 3 F 8.748955 4.678983 0.000000 4 O 4.617836 4.273519 6.296612 0.000000 5 N 5.082428 3.622693 6.201604 2.933889 0.000000 6 N 2.562503 5.332885 8.718929 3.128016 4.799531 7 N 5.939314 4.747272 6.551096 2.775888 1.351201 8 N 7.163237 4.982916 6.394300 4.786528 2.190105 9 N 9.353916 12.846954 15.793711 9.546546 11.068818 10 C 3.866019 2.899725 5.673649 1.405001 2.478609 11 C 2.834541 3.096782 6.367571 2.392258 3.840714 12 C 3.678916 2.965560 6.387353 2.407071 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914629 4.098177 6.385166 2.816372 5.027737 15 C 1.750889 4.145901 7.836748 3.025501 4.303884 16 C 5.228881 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664939 18 C 2.538598 6.255685 9.976343 4.400752 5.650305 19 C 6.534255 2.334420 2.344899 4.868036 4.519902 20 C 7.402938 4.111410 2.355364 4.135512 4.665475 21 C 5.965241 3.824601 6.104849 4.205186 1.342587 22 C 1.712817 6.005677 10.150415 5.144299 5.871078 23 C 7.495343 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633716 11.135701 5.195173 6.600176 25 C 7.080893 5.382005 6.622174 4.019268 2.089699 26 C 4.705557 8.721235 12.438760 6.561803 7.725704 27 C 4.975189 8.063046 11.079257 4.914208 6.679212 28 C 6.080283 9.996449 13.543608 7.483481 8.741883 29 C 6.293189 9.425730 12.301019 6.083587 7.828669 30 C 6.768107 10.318728 13.486562 7.282756 8.792801 31 C 8.193123 11.708955 14.746560 8.507418 10.028490 32 H 2.769297 2.339075 6.069829 3.304185 4.108989 33 H 3.283218 3.894017 7.443749 2.593844 2.073045 34 H 3.416212 2.308907 6.350449 3.354937 2.059554 35 H 4.380736 4.956300 6.942722 2.528821 5.192427 36 H 4.784359 3.910993 5.450536 3.101224 5.175766 37 H 3.818522 4.604533 7.068349 3.846454 5.940066 38 H 5.212971 4.606488 6.396414 0.977224 2.438639 39 H 6.468250 4.493885 4.498411 2.322931 3.858826 40 H 6.935512 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460648 42 H 5.871162 3.451589 6.129396 4.880433 2.132232 43 H 2.447697 6.815483 11.109341 6.189226 6.696125 44 H 8.014995 6.383929 7.119383 4.613603 3.130920 45 H 4.437184 8.693280 12.674305 7.057889 7.971003 46 H 4.904183 7.446011 10.158094 3.987640 6.027339 47 H 6.780323 10.852700 14.535924 8.521794 9.646383 48 H 7.116508 9.905043 12.422604 6.238894 8.135425 6 7 8 9 10 6 N 0.000000 7 N 5.079857 0.000000 8 N 6.950659 2.254814 0.000000 9 N 7.611735 10.672020 12.655867 0.000000 10 C 3.229705 2.975670 4.499329 10.380229 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574075 2.427959 3.608926 10.418807 1.547212 13 C 4.671927 3.426349 4.411312 11.825715 1.535088 14 C 3.025945 5.382490 7.026891 10.100171 2.552973 15 C 1.298271 4.886958 6.492454 8.871568 2.557872 16 C 5.521369 4.313996 4.689491 12.924705 2.578071 17 C 5.500981 3.711996 4.733761 12.222444 2.548138 18 C 1.377212 5.982517 7.746241 6.865803 4.440606 19 C 6.852287 5.237895 5.242124 14.222889 3.868109 20 C 6.836350 4.740656 5.279388 13.577053 3.844191 21 C 6.045930 2.198878 1.323639 12.252327 3.604401 22 C 2.314735 6.472008 7.940527 7.775839 4.816677 23 C 7.397071 5.391265 5.495954 14.497084 4.333354 24 C 2.453501 6.693201 8.587740 5.395767 5.548767 25 C 6.388772 1.323839 1.353296 11.703405 4.126700 26 C 3.743444 7.869675 9.652382 4.833095 6.836879 27 C 2.829328 6.498239 8.573040 4.834835 5.608775 28 C 4.877908 8.726029 10.574754 3.510855 7.935325 29 C 4.214541 7.507090 9.595709 3.512382 6.900780 30 C 5.071860 8.568639 10.553597 2.592162 7.968591 31 C 6.466816 9.698864 11.688163 1.163175 9.285928 32 H 3.329170 4.968879 6.100528 10.939216 2.143943 33 H 2.951387 2.731717 4.162120 9.440813 2.159829 34 H 4.055890 3.303034 3.920211 11.101876 2.194045 35 H 2.795999 5.287998 7.172062 9.316137 2.830288 36 H 4.063480 5.509220 6.983900 11.064597 2.767391 37 H 3.259828 6.386859 7.986383 10.144234 3.502097 38 H 3.782865 1.921799 4.055497 9.709713 1.934187 39 H 5.274208 3.558435 4.967598 11.522077 2.707974 40 H 7.583495 6.073426 5.796767 15.061149 4.731064 41 H 7.578962 5.317151 5.866995 13.988834 4.713754 42 H 6.398825 3.228128 2.151990 12.861025 4.013762 43 H 3.358569 7.331858 8.682588 7.747654 5.836287 44 H 7.091814 2.103190 2.149762 11.860764 4.960892 45 H 4.107132 8.280617 9.906156 5.634145 7.129239 46 H 2.447841 5.758783 7.916654 5.654756 4.826991 47 H 5.844701 9.673920 11.445793 3.492344 8.914519 48 H 4.843761 7.645835 9.794836 3.495262 7.227367 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073815 0.000000 15 C 1.505631 2.906629 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825847 4.489541 17 C 3.570582 3.640905 1.397033 3.630761 4.920000 18 C 3.675298 4.446014 5.911357 4.279299 2.220710 19 C 4.439892 4.407130 2.451755 4.844870 5.827481 20 C 4.745079 4.807137 2.442487 4.685712 6.172533 21 C 4.907736 2.534592 3.628699 6.126384 5.435245 22 C 3.914589 4.583061 6.195845 4.756198 2.439111 23 C 5.072913 5.090939 2.798387 5.183571 6.530077 24 C 4.940442 5.564963 7.047591 5.331960 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146237 26 C 6.171152 6.702769 8.342750 6.607158 4.731102 27 C 5.219851 5.814714 7.061222 5.377024 4.120819 28 C 7.362438 7.829562 9.446205 7.682288 5.978375 29 C 6.582192 7.081355 8.330996 6.648951 5.506441 30 C 7.544771 8.000466 9.446831 7.705920 6.308197 31 C 8.919257 9.322036 10.745920 9.012110 7.718877 32 H 1.094381 2.818764 2.631186 2.151243 2.107961 33 H 2.796148 1.093038 3.466373 4.145580 2.574812 34 H 2.766333 1.089913 2.829852 4.236489 3.124683 35 H 2.165782 4.183822 3.546460 1.090898 2.744481 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221859 2.408353 2.737249 3.781971 3.749281 39 H 3.759330 3.872777 2.130098 3.641746 4.947091 40 H 5.150420 5.091748 3.427674 5.621365 6.467093 41 H 5.628820 5.714712 3.427687 5.392112 7.030745 42 H 5.099804 2.874880 3.935841 6.405306 5.620927 43 H 4.948970 5.461810 7.197635 5.796460 3.499176 44 H 6.491157 4.460857 5.035955 7.287602 6.982772 45 H 6.358560 6.879943 8.610871 6.914338 4.862317 46 H 4.565772 5.215213 6.215228 4.616306 3.711689 47 H 8.302441 8.732153 10.430350 8.657491 6.875673 48 H 7.044970 7.512920 8.580083 6.978049 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643822 6.823300 0.000000 19 C 1.385238 2.783487 8.003033 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768877 4.309861 6.818461 4.531545 4.997277 22 C 6.660004 7.299808 1.373659 8.012119 8.564893 23 C 2.368916 2.386606 8.652420 1.387237 1.386348 24 C 7.918208 7.803908 1.470274 9.269665 9.172503 25 C 4.903513 4.348008 7.244134 5.577247 5.081567 26 C 9.130871 9.162281 2.511289 10.496550 10.527544 27 C 8.118180 7.584790 2.481637 9.420189 8.956447 28 C 10.326404 10.156629 3.780551 11.684686 11.534948 29 C 9.439068 8.753261 3.761651 10.724053 10.114599 30 C 10.470780 9.979488 4.273669 11.794270 11.353726 31 C 11.816161 11.197160 5.702636 13.125249 12.561727 32 H 2.738025 3.851167 4.308382 3.967459 4.817865 33 H 4.139252 4.493003 3.619486 5.471715 5.749788 34 H 2.893080 4.125305 4.782712 4.170701 5.120301 35 H 4.560356 3.845797 4.092858 5.579802 4.996961 36 H 3.363657 3.002812 5.346060 4.145057 3.845479 37 H 4.539227 4.631410 4.297483 5.500437 5.576098 38 H 4.025093 2.908343 4.931044 5.081359 4.228720 39 H 3.351862 1.084131 6.616187 3.867548 2.149133 40 H 2.153121 3.866843 8.653314 1.083410 3.411368 41 H 3.842857 2.165887 8.927488 3.401013 1.084135 42 H 3.698929 4.800981 7.092625 4.389433 5.367641 43 H 7.578417 8.339429 2.219836 8.919562 9.591038 44 H 5.790818 4.899518 7.948311 6.361012 5.539909 45 H 9.254432 9.554128 2.745158 10.622524 10.893521 46 H 7.355410 6.624973 2.668190 8.612493 7.985074 47 H 11.257830 11.186766 4.656491 12.624890 12.563842 48 H 9.778548 8.835375 4.629256 11.008880 10.163587 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072193 8.852156 0.000000 24 C 7.805570 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631431 7.930214 0.000000 26 C 8.856867 3.029355 11.108788 1.403345 9.055438 27 C 7.956404 3.776030 9.766145 1.402929 7.724480 28 C 9.889594 4.412638 12.213303 2.425529 9.874053 29 C 9.088991 4.958489 11.000638 2.426025 8.664335 30 C 9.999907 5.220286 12.170216 2.803607 9.700643 31 C 11.223449 6.625640 13.440797 4.232593 10.773585 32 H 4.948963 4.213325 4.838792 5.688320 6.037980 33 H 3.201963 3.824652 6.133011 4.641696 3.870379 34 H 2.648003 4.605601 5.111624 6.043702 4.137127 35 H 6.404074 4.865815 5.735775 4.895357 6.522058 36 H 6.152010 5.780722 4.323232 6.395752 6.579452 37 H 7.008180 4.632920 5.936802 5.357824 7.591617 38 H 3.679111 5.669685 5.131056 5.619074 3.143056 39 H 4.692628 7.283774 3.373841 7.427698 4.288526 40 H 5.042618 8.511463 2.162420 9.983780 6.325011 41 H 5.782207 9.438061 2.144950 9.846254 5.548936 42 H 1.081164 6.942556 5.166396 8.195462 3.149278 43 H 7.612262 1.080614 9.823247 2.949016 8.470722 44 H 3.135245 8.483093 6.222859 8.493031 1.081409 45 H 9.018846 2.733370 11.352797 2.164892 9.444852 46 H 7.344990 4.039228 8.860546 2.146571 7.005546 47 H 10.746948 5.073336 13.203910 3.408825 10.792041 48 H 9.408125 5.900113 11.153545 3.409494 8.755181 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140473 8.076873 7.519648 8.393290 33 H 5.726183 4.945010 6.825783 6.182851 7.027870 34 H 7.074092 6.498751 8.292006 7.805538 8.620798 35 H 6.231100 4.686006 7.171665 5.872431 7.023143 36 H 7.688608 6.364379 8.747763 7.604510 8.716485 37 H 6.514684 5.552935 7.612941 6.804289 7.744592 38 H 6.945529 5.268765 7.798539 6.343944 7.541454 39 H 8.815692 7.029229 9.702193 8.105275 9.391213 40 H 11.151691 10.242956 12.388785 11.574237 12.588349 41 H 11.226542 9.500006 12.161291 10.580474 11.872507 42 H 9.177971 8.508182 10.291279 9.696811 10.532841 43 H 2.922751 4.322024 4.258669 5.322874 5.301758 44 H 9.617021 8.136609 10.323271 8.954011 10.023330 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344750 3.257872 0.000000 34 H 9.981550 2.609184 1.779648 0.000000 35 H 8.265171 3.059496 4.253874 4.743352 0.000000 36 H 9.995849 2.499027 4.713877 4.530878 1.776339 37 H 9.054179 2.476452 4.852334 4.878294 1.774386 38 H 8.707997 4.034412 2.593438 3.459706 3.483186 39 H 10.540166 4.309256 4.529280 4.583338 3.537617 40 H 13.946077 4.494155 6.149471 4.651479 6.451215 41 H 13.017701 5.796709 6.603376 6.120599 5.557143 42 H 11.802694 4.912392 3.586333 2.548796 6.839659 43 H 6.636521 5.146414 4.666354 5.387861 5.922137 44 H 10.998629 6.969315 4.764618 5.189277 7.117450 45 H 4.581838 6.841825 5.922693 7.089261 6.698145 46 H 4.598653 5.572176 4.465113 5.997018 3.825600 47 H 2.674798 8.955085 7.710585 9.129074 8.192163 48 H 2.675887 8.048523 6.678336 8.332605 6.087643 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984352 4.817124 0.000000 39 H 3.153654 4.698822 2.421694 0.000000 40 H 4.950470 6.147352 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418902 7.185362 4.509753 5.359448 4.681576 43 H 6.816082 5.593357 6.664926 8.344936 9.350629 44 H 7.263220 8.337614 3.667693 4.675051 7.143746 45 H 8.000834 6.729473 7.468077 9.319559 11.188581 46 H 5.531513 4.937841 4.364744 6.013018 9.487886 47 H 9.734444 8.528149 8.826495 10.759001 13.290936 48 H 7.849097 7.215596 6.434473 8.081292 11.917096 41 42 43 44 45 41 H 0.000000 42 H 6.242036 0.000000 43 H 10.483427 7.606885 0.000000 44 H 5.818814 4.166165 9.291849 0.000000 45 H 11.664051 9.217042 2.261049 10.089220 0.000000 46 H 8.481992 7.961224 4.792172 7.392855 4.297024 47 H 13.211958 11.101046 4.708317 11.248210 2.453834 48 H 10.525199 10.105638 6.344596 8.925411 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801975059 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000000 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3432 493. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 120. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 3501 3069. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.87D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000541 -0.000002350 -0.000001489 2 9 0.000000295 -0.000001805 -0.000000248 3 9 -0.000000211 0.000001078 0.000000203 4 8 -0.000000187 0.000001118 0.000000533 5 7 0.000000124 -0.000000755 0.000002252 6 7 0.000000137 -0.000000186 -0.000001150 7 7 -0.000000263 0.000000318 0.000003139 8 7 -0.000000089 -0.000000763 0.000004125 9 7 -0.000000393 0.000001741 -0.000000439 10 6 -0.000000069 0.000000150 0.000000127 11 6 0.000000121 -0.000000375 -0.000001284 12 6 0.000000185 -0.000000983 0.000001047 13 6 -0.000000077 0.000000275 0.000000209 14 6 -0.000000122 0.000000839 -0.000002123 15 6 0.000000156 -0.000000740 -0.000001320 16 6 0.000000107 -0.000000466 -0.000000259 17 6 -0.000000288 0.000001513 0.000000430 18 6 0.000000325 -0.000000927 -0.000001132 19 6 -0.000000013 -0.000000374 -0.000000146 20 6 -0.000000321 0.000001803 0.000000447 21 6 0.000000203 -0.000001466 0.000003012 22 6 0.000000361 -0.000002135 -0.000001663 23 6 -0.000000106 0.000000806 0.000000364 24 6 0.000000054 -0.000000353 -0.000001120 25 6 -0.000000066 0.000000259 0.000003893 26 6 0.000000112 -0.000001019 -0.000001358 27 6 -0.000000137 0.000000843 -0.000000624 28 6 0.000000067 -0.000000545 -0.000000997 29 6 -0.000000449 0.000001417 -0.000000623 30 6 -0.000000212 0.000000722 -0.000000743 31 6 0.000000149 0.000001458 -0.000000767 32 1 0.000000279 -0.000001042 -0.000001491 33 1 0.000000197 -0.000001132 0.000001106 34 1 0.000000318 -0.000001861 0.000000761 35 1 -0.000000207 0.000001548 -0.000001874 36 1 -0.000000131 0.000001185 -0.000002105 37 1 0.000000017 0.000000520 -0.000003094 38 1 -0.000000280 0.000001165 0.000001412 39 1 -0.000000436 0.000002255 0.000000604 40 1 0.000000235 -0.000001091 -0.000000245 41 1 -0.000000515 0.000002717 0.000000648 42 1 0.000000297 -0.000002249 0.000002813 43 1 0.000000532 -0.000002908 -0.000001751 44 1 -0.000000351 0.000000990 0.000004732 45 1 0.000000441 -0.000001976 -0.000001640 46 1 -0.000000211 0.000001394 -0.000000562 47 1 0.000000281 -0.000001004 -0.000001325 48 1 -0.000000398 0.000002391 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004732 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000048 Search for a local minimum. Step number 215 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 215 DE= -3.05D-11 DEPred=-6.25D-12 R= 4.87D+00 Trust test= 4.87D+00 RLast= 6.13D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 ITU= 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 215 214 213 212 211 210 209 208 207 206 RFO step: Lambda=-3.76996650D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005102 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 -0.00000 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-3.13678 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00000 -0.00000 0.01184 D103 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 0.00000 0.00000 -0.00000 -0.00000 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000051 0.000004 NO Predicted change in Energy=-1.746196D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747697 -1.720536 2.572135 2 9 0 -3.568677 -1.110813 1.745504 3 9 0 -7.012460 -1.111404 -1.422025 4 8 0 -0.870876 0.268659 -1.268114 5 7 0 -2.116410 2.042202 0.709484 6 7 0 1.546311 -1.023591 0.239132 7 7 0 -1.808004 2.736032 -0.408206 8 7 0 -3.470286 3.763692 0.716480 9 7 0 8.641701 0.969442 -1.663959 10 6 0 -1.557703 -0.217198 -0.142841 11 6 0 -0.888931 -1.569558 0.262744 12 6 0 -1.426329 0.804086 1.011969 13 6 0 -3.036608 -0.461802 -0.473753 14 6 0 -0.805605 -2.526538 -0.929587 15 6 0 0.475072 -1.390065 0.874466 16 6 0 -3.968623 -0.892792 0.471556 17 6 0 -3.517886 -0.263977 -1.770263 18 6 0 2.648268 -0.974192 1.063732 19 6 0 -5.305122 -1.117997 0.185304 20 6 0 -4.850755 -0.476829 -2.109108 21 6 0 -3.108975 2.666751 1.363160 22 6 0 2.400804 -1.320495 2.369785 23 6 0 -5.723931 -0.900694 -1.119228 24 6 0 3.942821 -0.566293 0.498528 25 6 0 -2.650120 3.756356 -0.359942 26 6 0 5.123708 -0.597678 1.256088 27 6 0 4.007718 -0.131805 -0.833845 28 6 0 6.332115 -0.203657 0.705800 29 6 0 5.211401 0.263924 -1.395422 30 6 0 6.383531 0.231284 -0.627091 31 6 0 7.628253 0.638106 -1.199077 32 1 0 -1.532953 -2.012607 1.028649 33 1 0 -0.366537 1.026423 1.160767 34 1 0 -1.844507 0.412599 1.939209 35 1 0 -0.148423 -2.116396 -1.697671 36 1 0 -1.795865 -2.689920 -1.362428 37 1 0 -0.407171 -3.492135 -0.607334 38 1 0 -1.058950 1.225577 -1.330581 39 1 0 -2.811892 0.059133 -2.526908 40 1 0 -5.991244 -1.450734 0.954914 41 1 0 -5.211320 -0.319932 -3.119417 42 1 0 -3.524194 2.297173 2.290479 43 1 0 3.083845 -1.357978 3.206312 44 1 0 -2.663373 4.517503 -1.128008 45 1 0 5.106110 -0.938933 2.285888 46 1 0 3.096007 -0.108554 -1.420104 47 1 0 7.239295 -0.232829 1.299869 48 1 0 5.250666 0.599808 -2.426263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436910 0.000000 3 F 8.748965 4.678982 0.000000 4 O 4.617812 4.273519 6.296612 0.000000 5 N 5.082398 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332905 8.718929 3.128017 4.799567 7 N 5.939279 4.747278 6.551103 2.775892 1.351201 8 N 7.163211 4.982908 6.394276 4.786523 2.190105 9 N 9.353918 12.846993 15.793708 9.546565 11.068920 10 C 3.866004 2.899726 5.673649 1.405001 2.478608 11 C 2.834543 3.096783 6.367571 2.392257 3.840714 12 C 3.678889 2.965563 6.387353 2.407070 1.449358 13 C 5.018247 2.372638 4.138672 2.419707 2.918364 14 C 3.914644 4.098165 6.385151 2.816379 5.027737 15 C 1.750890 4.145913 7.836751 3.025490 4.303888 16 C 5.228888 1.352935 3.591432 3.737841 3.478720 17 C 6.258848 3.616673 3.612679 2.746365 3.664933 18 C 2.538598 6.255708 9.976346 4.400745 5.650334 19 C 6.534266 2.334419 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665470 21 C 5.965218 3.824592 6.104826 4.205179 1.342587 22 C 1.712817 6.005697 10.150423 5.144279 5.871077 23 C 7.495350 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633744 11.135701 5.195175 6.600229 25 C 7.080860 5.382006 6.622168 4.019267 2.089699 26 C 4.705557 8.721261 12.438761 6.561796 7.725739 27 C 4.975190 8.063081 11.079256 4.914228 6.679305 28 C 6.080284 9.996479 13.543608 7.483481 8.741937 29 C 6.293190 9.425767 12.301017 6.083610 7.828774 30 C 6.768108 10.318764 13.486561 7.282769 8.792886 31 C 8.193125 11.708993 14.746558 8.507435 10.028586 32 H 2.769300 2.339077 6.069840 3.304186 4.108985 33 H 3.283179 3.894021 7.443749 2.593843 2.073045 34 H 3.416194 2.308911 6.350450 3.354936 2.059553 35 H 4.380751 4.956288 6.942694 2.528824 5.192427 36 H 4.784370 3.910970 5.450517 3.101240 5.175765 37 H 3.818548 4.604526 7.068341 3.846456 5.940066 38 H 5.212940 4.606490 6.396415 0.977224 2.438639 39 H 6.468241 4.493885 4.498410 2.322932 3.858820 40 H 6.935526 2.570877 2.609188 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460643 42 H 5.871147 3.451572 6.129362 4.880424 2.132232 43 H 2.447696 6.815505 11.109351 6.189204 6.696120 44 H 8.014960 6.383932 7.119382 4.613604 3.130920 45 H 4.437184 8.693301 12.674309 7.057873 7.971010 46 H 4.904184 7.446047 10.158092 3.987675 6.027453 47 H 6.780323 10.852728 14.535925 8.521789 9.646426 48 H 7.116510 9.905083 12.422600 6.238929 8.135552 6 7 8 9 10 6 N 0.000000 7 N 5.079886 0.000000 8 N 6.950697 2.254814 0.000000 9 N 7.611734 10.672117 12.656009 0.000000 10 C 3.229718 2.975674 4.499322 10.380258 0.000000 11 C 2.495804 4.453422 5.942460 10.049460 1.562252 12 C 3.574111 2.427960 3.608926 10.418885 1.547212 13 C 4.671933 3.426354 4.411296 11.825733 1.535087 14 C 3.025931 5.382497 7.026881 10.100137 2.552973 15 C 1.298270 4.886958 6.492459 8.871567 2.557871 16 C 5.521379 4.314003 4.689475 12.924729 2.578070 17 C 5.500980 3.712000 4.733738 12.222446 2.548138 18 C 1.377212 5.982534 7.746279 6.865803 4.440613 19 C 6.852295 5.237903 5.242105 14.222906 3.868109 20 C 6.836346 4.740661 5.279362 13.577048 3.844191 21 C 6.045970 2.198878 1.323639 12.252457 3.604393 22 C 2.314734 6.471994 7.940534 7.775841 4.816672 23 C 7.397072 5.391272 5.495930 14.497087 4.333354 24 C 2.453501 6.693243 8.587807 5.395768 5.548782 25 C 6.388804 1.323839 1.353296 11.703528 4.126698 26 C 3.743444 7.869697 9.652433 4.833096 6.836887 27 C 2.829326 6.498329 8.573153 4.834835 5.608805 28 C 4.877908 8.726070 10.574830 3.510856 7.935338 29 C 4.214539 7.507193 9.595842 3.512382 6.900812 30 C 5.071859 8.568717 10.553710 2.592162 7.968616 31 C 6.466815 9.698954 11.688294 1.163175 9.285955 32 H 3.329168 4.968881 6.100520 10.939212 2.143944 33 H 2.951434 2.731714 4.162125 9.440905 2.159829 34 H 4.055928 3.303033 3.920210 11.101957 2.194046 35 H 2.795988 5.288004 7.172053 9.316105 2.830286 36 H 4.063469 5.509232 6.983885 11.064566 2.767393 37 H 3.259801 6.386865 7.986375 10.144172 3.502097 38 H 3.782875 1.921803 4.055493 9.709757 1.934187 39 H 5.274202 3.558437 4.967576 11.522072 2.707975 40 H 7.583504 6.073434 5.796751 15.061169 4.731064 41 H 7.578955 5.317155 5.866966 13.988818 4.713754 42 H 6.398869 3.228127 2.151989 12.861160 4.013751 43 H 3.358569 7.331837 8.682592 7.747657 5.836281 44 H 7.091843 2.103191 2.149761 11.860889 4.960892 45 H 4.107133 8.280608 9.906174 5.634146 7.129237 46 H 2.447839 5.758900 7.916786 5.654756 4.827031 47 H 5.844701 9.673948 11.445857 3.492345 8.914529 48 H 4.843758 7.645968 9.794998 3.495262 7.227406 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531145 3.904867 3.073807 0.000000 15 C 1.505631 2.906636 3.874437 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825834 4.489548 17 C 3.570583 3.640904 1.397033 3.630756 4.919998 18 C 3.675298 4.446042 5.911363 4.279291 2.220710 19 C 4.439893 4.407132 2.451755 4.844855 5.827487 20 C 4.745081 4.807135 2.442487 4.685703 6.172532 21 C 4.907731 2.534592 3.628682 6.126373 5.435253 22 C 3.914589 4.583062 6.195846 4.756201 2.439111 23 C 5.072914 5.090939 2.798387 5.183557 6.530080 24 C 4.940441 5.565009 7.047600 5.331943 3.584022 25 C 5.644013 3.477888 4.237356 6.572783 6.146238 26 C 6.171151 6.702800 8.342756 6.607150 4.731103 27 C 5.219848 5.814791 7.061239 5.376987 4.120817 28 C 7.362437 7.829606 9.446213 7.682272 5.978374 29 C 6.582189 7.081438 8.331014 6.648912 5.506440 30 C 7.544769 8.000534 9.446846 7.705891 6.308196 31 C 8.919255 9.322110 10.745937 9.012078 7.718877 32 H 1.094381 2.818759 2.631194 2.151244 2.107961 33 H 2.796150 1.093038 3.466373 4.145587 2.574819 34 H 2.766335 1.089913 2.829853 4.236489 3.124696 35 H 2.165782 4.183827 3.546445 1.090898 2.744484 36 H 2.172309 4.240565 2.700685 1.093005 3.442451 37 H 2.164586 4.703013 4.014311 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781977 3.749272 39 H 3.759332 3.872775 2.130099 3.641747 4.947086 40 H 5.150419 5.091749 3.427674 5.621348 6.467101 41 H 5.628821 5.714711 3.427687 5.392105 7.030742 42 H 5.099797 2.874880 3.935817 6.405289 5.620938 43 H 4.948970 5.461807 7.197635 5.796465 3.499176 44 H 6.491159 4.460857 5.035954 7.287605 6.982772 45 H 6.358562 6.879952 8.610872 6.914343 4.862319 46 H 4.565768 5.215306 6.215250 4.616257 3.711688 47 H 8.302441 8.732189 10.430357 8.657481 6.875673 48 H 7.044966 7.513017 8.580106 6.978000 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643835 6.823297 0.000000 19 C 1.385239 2.783488 8.003044 0.000000 20 C 2.758805 1.391640 8.157795 2.425257 0.000000 21 C 3.768860 4.309839 6.818502 4.531526 4.997253 22 C 6.660015 7.299803 1.373659 8.012131 8.564891 23 C 2.368916 2.386607 8.652424 1.387236 1.386348 24 C 7.918224 7.803906 1.470273 9.269678 9.172499 25 C 4.903511 4.347999 7.244159 5.577244 5.081557 26 C 9.130886 9.162276 2.511288 10.496562 10.527538 27 C 8.118202 7.584792 2.481637 9.420203 8.956444 28 C 10.326421 10.156626 3.780551 11.684700 11.534943 29 C 9.439091 8.753264 3.761651 10.724068 10.114595 30 C 10.470801 9.979489 4.273669 11.794285 11.353721 31 C 11.816184 11.197162 5.702636 13.125265 12.561723 32 H 2.738033 3.851178 4.308381 3.967469 4.817877 33 H 4.139254 4.493002 3.619521 5.471716 5.749787 34 H 2.893082 4.125305 4.782748 4.170703 5.120301 35 H 4.560338 3.845778 4.092854 5.579779 4.996938 36 H 3.363636 3.002813 5.346054 4.145033 3.845472 37 H 4.539220 4.631410 4.297465 5.500429 5.576095 38 H 4.025094 2.908343 4.931043 5.081360 4.228720 39 H 3.351862 1.084131 6.616178 3.867548 2.149133 40 H 2.153121 3.866843 8.653329 1.083410 3.411368 41 H 3.842857 2.165887 8.927481 3.401013 1.084135 42 H 3.698902 4.800953 7.092674 4.389402 5.367608 43 H 7.578430 8.339424 2.219835 8.919576 9.591037 44 H 5.790818 4.899514 7.948331 6.361013 5.539905 45 H 9.254443 9.554121 2.745159 10.622535 10.893516 46 H 7.355434 6.624980 2.668191 8.612507 7.985072 47 H 11.257845 11.186761 4.656491 12.624903 12.563835 48 H 9.778573 8.835381 4.629256 11.008896 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875252 0.000000 23 C 5.072170 8.852162 0.000000 24 C 7.805638 2.539339 9.806888 0.000000 25 C 2.089705 7.664050 5.631425 7.930267 0.000000 26 C 8.856920 3.029355 11.108791 1.403345 9.055471 27 C 7.956511 3.776031 9.766148 1.402929 7.724583 28 C 9.889668 4.412639 12.213306 2.425529 9.874110 29 C 9.089115 4.958490 11.000641 2.426026 8.664456 30 C 10.000014 5.220288 12.170219 2.803608 9.700740 31 C 11.223570 6.625641 13.440800 4.232594 10.773698 32 H 4.948953 4.213325 4.838804 5.688318 6.037978 33 H 3.201968 3.824648 6.133011 4.641753 3.870379 34 H 2.648002 4.605613 5.111625 6.043753 4.137127 35 H 6.404066 4.865821 5.735750 4.895343 6.522057 36 H 6.151993 5.780724 4.323214 6.395737 6.579453 37 H 7.008171 4.632924 5.936795 5.357790 7.591616 38 H 3.679106 5.669664 5.131057 5.619088 3.143056 39 H 4.692607 7.283762 3.373841 7.427689 4.288516 40 H 5.042601 8.511480 2.162420 9.983795 6.325009 41 H 5.782181 9.438056 2.144951 9.846243 5.548925 42 H 1.081164 6.942579 5.166362 8.195537 3.149278 43 H 7.612271 1.080614 9.823254 2.949017 8.470710 44 H 3.135245 8.483081 6.222857 8.493079 1.081409 45 H 9.018869 2.733369 11.352800 2.164893 9.444853 46 H 7.345113 4.039229 8.860549 2.146571 7.005673 47 H 10.747012 5.073336 13.203913 3.408825 10.792085 48 H 9.408272 5.900115 11.153548 3.409494 8.755335 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809178 6.140468 8.076870 7.519643 8.393286 33 H 5.726219 4.945107 6.825836 6.182952 7.027952 34 H 7.074131 6.498827 8.292057 7.805620 8.620869 35 H 6.231097 4.685969 7.171653 5.872392 7.023117 36 H 7.688602 6.364348 8.747750 7.604476 8.716460 37 H 6.514665 5.552871 7.612909 6.804220 7.744539 38 H 6.945530 5.268811 7.798551 6.343996 7.541488 39 H 8.815680 7.029225 9.702182 8.105272 9.391206 40 H 11.151707 10.242972 12.388802 11.574255 12.588367 41 H 11.226531 9.499995 12.161278 10.580461 11.872493 42 H 9.178035 8.508292 10.291364 9.696936 10.532954 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617048 8.136710 10.323323 8.954134 10.023426 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793710 0.000000 33 H 8.344839 3.257865 0.000000 34 H 9.981627 2.609178 1.779648 0.000000 35 H 8.265142 3.059497 4.253887 4.743355 0.000000 36 H 9.995821 2.499025 4.713883 4.530872 1.776339 37 H 9.054121 2.476455 4.852339 4.878295 1.774386 38 H 8.708037 4.034412 2.593436 3.459705 3.483189 39 H 10.540160 4.309267 4.529278 4.583337 3.537603 40 H 13.946097 4.494162 6.149472 4.651481 6.451192 41 H 13.017687 5.796722 6.603375 6.120599 5.557119 42 H 11.802821 4.912378 3.586342 2.548795 6.839646 43 H 6.636524 5.146414 4.666344 5.387870 5.922145 44 H 10.998743 6.969315 4.764617 5.189277 7.117451 45 H 4.581839 6.841826 5.922701 7.089280 6.698155 46 H 4.598653 5.572171 4.465231 5.997105 3.825546 47 H 2.674799 8.955083 7.710626 9.129118 8.192157 48 H 2.675887 8.048517 6.678455 8.332699 6.087591 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984366 4.817127 0.000000 39 H 3.153668 4.698825 2.421693 0.000000 40 H 4.950441 6.147341 6.059179 4.950865 0.000000 41 H 4.513224 6.281185 4.778149 2.500402 4.299670 42 H 6.418874 7.185348 4.509747 5.359423 4.681546 43 H 6.816086 5.593363 6.664901 8.344923 9.350649 44 H 7.263227 8.337616 3.667694 4.675044 7.143748 45 H 8.000839 6.729476 7.468060 9.319544 11.188596 46 H 5.531472 4.937760 4.364813 6.013020 9.487902 47 H 9.734435 8.528127 8.826499 10.758988 13.290953 48 H 7.849054 7.215513 6.434544 8.081293 11.917114 41 42 43 44 45 41 H 0.000000 42 H 6.242003 0.000000 43 H 10.483422 7.606908 0.000000 44 H 5.818807 4.166165 9.291831 0.000000 45 H 11.664041 9.217079 2.261047 10.089214 0.000000 46 H 8.481983 7.961345 4.792174 7.392982 4.297025 47 H 13.211945 11.101122 4.708317 11.248247 2.453833 48 H 10.525185 10.105783 6.344599 8.925571 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304880 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740332 0.0625450 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5790722864 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 352. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 2532 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 352. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 2281 79. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000397 -0.000002396 -0.000001873 2 9 0.000000370 -0.000001662 -0.000000507 3 9 -0.000000167 0.000001099 0.000000285 4 8 -0.000000297 0.000001167 0.000000415 5 7 0.000000069 -0.000000770 0.000002331 6 7 0.000000116 -0.000000191 -0.000001100 7 7 -0.000000064 0.000000323 0.000002653 8 7 0.000000146 -0.000000721 0.000004072 9 7 -0.000000193 0.000001849 -0.000000515 10 6 0.000000117 -0.000000027 0.000000141 11 6 0.000000055 -0.000000142 -0.000001135 12 6 0.000000083 -0.000000966 0.000001076 13 6 -0.000000022 0.000000413 0.000000088 14 6 0.000000001 0.000000775 -0.000002122 15 6 0.000000174 -0.000000965 -0.000001168 16 6 0.000000050 -0.000000771 0.000000252 17 6 -0.000000316 0.000001525 0.000000378 18 6 0.000000027 -0.000000893 -0.000001472 19 6 0.000000189 -0.000000319 0.000000055 20 6 -0.000000402 0.000001745 0.000000493 21 6 0.000000052 -0.000001316 0.000003231 22 6 0.000000595 -0.000002145 -0.000001422 23 6 -0.000000235 0.000000892 -0.000000088 24 6 0.000000157 -0.000000364 -0.000001122 25 6 -0.000000296 0.000000174 0.000004176 26 6 0.000000253 -0.000001057 -0.000001332 27 6 -0.000000157 0.000000873 -0.000000669 28 6 0.000000239 -0.000000435 -0.000001249 29 6 -0.000000111 0.000001458 -0.000000525 30 6 -0.000000095 0.000000766 -0.000000789 31 6 -0.000000484 0.000001224 -0.000000472 32 1 0.000000154 -0.000000999 -0.000001569 33 1 0.000000118 -0.000001071 0.000001087 34 1 0.000000307 -0.000001913 0.000000797 35 1 -0.000000235 0.000001559 -0.000001824 36 1 -0.000000175 0.000001193 -0.000002123 37 1 -0.000000009 0.000000549 -0.000003067 38 1 -0.000000209 0.000001176 0.000001401 39 1 -0.000000407 0.000002213 0.000000627 40 1 0.000000153 -0.000001084 -0.000000288 41 1 -0.000000500 0.000002706 0.000000695 42 1 0.000000295 -0.000002289 0.000002848 43 1 0.000000626 -0.000002877 -0.000001624 44 1 -0.000000285 0.000000870 0.000004702 45 1 0.000000386 -0.000001979 -0.000001660 46 1 -0.000000244 0.000001392 -0.000000503 47 1 0.000000193 -0.000000985 -0.000001397 48 1 -0.000000420 0.000002395 -0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004702 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000182 RMS 0.000000056 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= 1.09D-11 DEPred=-1.75D-11 R=-6.25D-01 Trust test=-6.25D-01 RLast= 1.10D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 ITU= -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 216 215 214 213 212 211 210 209 208 207 RFO step: Lambda=-5.46799781D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006730 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23676 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90089 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09949 A77 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12112 D3 -0.00426 0.00000 0.00000 0.00000 0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 -0.00001 -0.00001 3.13342 D5 -2.79782 0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 0.00000 0.00000 0.00001 0.00001 3.11190 D9 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98592 0.00000 0.00000 0.00001 0.00001 -0.98590 D11 1.09985 0.00000 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0.00000 0.00000 0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13763 -0.00000 0.00000 -0.00001 -0.00001 3.13762 D106 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000364 0.000006 NO RMS Displacement 0.000067 0.000004 NO Predicted change in Energy=-2.798578D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720616 2.572119 2 9 0 -3.568662 -1.110778 1.745525 3 9 0 -7.012488 -1.111369 -1.421957 4 8 0 -0.870880 0.268603 -1.268152 5 7 0 -2.116357 2.042198 0.709435 6 7 0 1.546298 -1.023612 0.239131 7 7 0 -1.807960 2.735999 -0.408275 8 7 0 -3.470185 3.763727 0.716433 9 7 0 8.641659 0.969585 -1.663900 10 6 0 -1.557699 -0.217226 -0.142862 11 6 0 -0.888943 -1.569588 0.262738 12 6 0 -1.426296 0.804074 1.011931 13 6 0 -3.036612 -0.461814 -0.473750 14 6 0 -0.805628 -2.526582 -0.929582 15 6 0 0.475062 -1.390107 0.874459 16 6 0 -3.968622 -0.892774 0.471579 17 6 0 -3.517905 -0.264004 -1.770257 18 6 0 2.648255 -0.974225 1.063730 19 6 0 -5.305127 -1.117962 0.185348 20 6 0 -4.850781 -0.476842 -2.109081 21 6 0 -3.108888 2.666787 1.363125 22 6 0 2.400797 -1.320561 2.369776 23 6 0 -5.723951 -0.900675 -1.119182 24 6 0 3.942803 -0.566297 0.498536 25 6 0 -2.650047 3.756347 -0.360009 26 6 0 5.123700 -0.597735 1.256080 27 6 0 4.007686 -0.131720 -0.833809 28 6 0 6.332100 -0.203677 0.705805 29 6 0 5.211362 0.264046 -1.395373 30 6 0 6.383501 0.231354 -0.627058 31 6 0 7.628216 0.638216 -1.199030 32 1 0 -1.532972 -2.012622 1.028647 33 1 0 -0.366499 1.026395 1.160713 34 1 0 -1.844469 0.412608 1.939182 35 1 0 -0.148435 -2.116459 -1.697668 36 1 0 -1.795888 -2.689952 -1.362427 37 1 0 -0.407212 -3.492183 -0.607317 38 1 0 -1.058940 1.225524 -1.330630 39 1 0 -2.811915 0.059082 -2.526917 40 1 0 -5.991246 -1.450674 0.954972 41 1 0 -5.211357 -0.319957 -3.119388 42 1 0 -3.524095 2.297237 2.290461 43 1 0 3.083839 -1.358055 3.206301 44 1 0 -2.663298 4.517479 -1.128090 45 1 0 5.106112 -0.939063 2.285856 46 1 0 3.095967 -0.108428 -1.420055 47 1 0 7.239288 -0.232891 1.299860 48 1 0 5.250615 0.600001 -2.426191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748955 4.678983 0.000000 4 O 4.617840 4.273519 6.296612 0.000000 5 N 5.082435 3.622696 6.201605 2.933888 0.000000 6 N 2.562503 5.332882 8.718929 3.128014 4.799522 7 N 5.939320 4.747275 6.551099 2.775886 1.351201 8 N 7.163245 4.982923 6.394308 4.786528 2.190105 9 N 9.353916 12.846946 15.793708 9.546538 11.068791 10 C 3.866023 2.899726 5.673649 1.405001 2.478609 11 C 2.834541 3.096781 6.367571 2.392258 3.840714 12 C 3.678922 2.965561 6.387353 2.407071 1.449358 13 C 5.018253 2.372638 4.138672 2.419706 2.918368 14 C 3.914626 4.098177 6.385168 2.816372 5.027737 15 C 1.750889 4.145899 7.836748 3.025502 4.303882 16 C 5.228882 1.352935 3.591432 3.737842 3.478724 17 C 6.258855 3.616673 3.612679 2.746364 3.664939 18 C 2.538597 6.255681 9.976342 4.400751 5.650298 19 C 6.534255 2.334420 2.344899 4.868036 4.519904 20 C 7.402939 4.111410 2.355364 4.135512 4.665476 21 C 5.965249 3.824608 6.104853 4.205185 1.342587 22 C 1.712817 6.005675 10.150415 5.144301 5.871079 23 C 7.495343 3.591095 1.340295 4.994167 5.001907 24 C 3.980067 7.633711 11.135699 5.195170 6.600163 25 C 7.080899 5.382010 6.622181 4.019267 2.089699 26 C 4.705556 8.721234 12.438760 6.561805 7.725703 27 C 4.975188 8.063036 11.079253 4.914196 6.679178 28 C 6.080283 9.996446 13.543607 7.483481 8.741876 29 C 6.293188 9.425720 12.301015 6.083574 7.828634 30 C 6.768106 10.318721 13.486559 7.282750 8.792779 31 C 8.193123 11.708948 14.746557 8.507411 10.028465 32 H 2.769297 2.339074 6.069827 3.304185 4.108990 33 H 3.283224 3.894017 7.443749 2.593845 2.073044 34 H 3.416220 2.308906 6.350447 3.354937 2.059554 35 H 4.380732 4.956301 6.942726 2.528820 5.192426 36 H 4.784356 3.910995 5.450540 3.101222 5.175767 37 H 3.818516 4.604532 7.068351 3.846453 5.940066 38 H 5.212975 4.606489 6.396416 0.977224 2.438638 39 H 6.468253 4.493884 4.498411 2.322930 3.858825 40 H 6.935512 2.570879 2.609186 5.840919 5.222567 41 H 8.358550 5.195308 2.598399 4.755335 5.460649 42 H 5.871170 3.451596 6.129399 4.880433 2.132232 43 H 2.447697 6.815481 11.109341 6.189229 6.696126 44 H 8.015000 6.383935 7.119391 4.613602 3.130920 45 H 4.437183 8.693282 12.674306 7.057894 7.971016 46 H 4.904182 7.445998 10.158088 3.987619 6.027292 47 H 6.780323 10.852699 14.535925 8.521796 9.646384 48 H 7.116508 9.905030 12.422599 6.238877 8.135378 6 7 8 9 10 6 N 0.000000 7 N 5.079847 0.000000 8 N 6.950649 2.254814 0.000000 9 N 7.611735 10.671988 12.655828 0.000000 10 C 3.229702 2.975670 4.499330 10.380221 0.000000 11 C 2.495805 4.453418 5.942465 10.049463 1.562252 12 C 3.574068 2.427959 3.608926 10.418789 1.547212 13 C 4.671925 3.426351 4.411316 11.825708 1.535088 14 C 3.025948 5.382489 7.026893 10.100180 2.552973 15 C 1.298271 4.886957 6.492453 8.871568 2.557872 16 C 5.521366 4.314000 4.689498 12.924698 2.578071 17 C 5.500980 3.711998 4.733764 12.222440 2.548138 18 C 1.377212 5.982509 7.746232 6.865803 4.440604 19 C 6.852286 5.237899 5.242132 14.222884 3.868109 20 C 6.836349 4.740659 5.279393 13.577049 3.844191 21 C 6.045921 2.198878 1.323639 12.252295 3.604402 22 C 2.314735 6.472008 7.940526 7.775839 4.816678 23 C 7.397070 5.391269 5.495961 14.497080 4.333354 24 C 2.453501 6.693186 8.587722 5.395767 5.548763 25 C 6.388762 1.323839 1.353296 11.703366 4.126700 26 C 3.743443 7.869674 9.652379 4.833095 6.836879 27 C 2.829329 6.498201 8.572998 4.834835 5.608764 28 C 4.877908 8.726021 10.574744 3.510855 7.935323 29 C 4.214542 7.507049 9.595663 3.512382 6.900768 30 C 5.071860 8.568614 10.553566 2.592162 7.968584 31 C 6.466816 9.698835 11.688128 1.163175 9.285920 32 H 3.329171 4.968879 6.100530 10.939218 2.143943 33 H 2.951378 2.731717 4.162119 9.440793 2.159829 34 H 4.055885 3.303034 3.920212 11.101861 2.194045 35 H 2.796001 5.287996 7.172063 9.316145 2.830289 36 H 4.063482 5.509219 6.983903 11.064605 2.767391 37 H 3.259834 6.386858 7.986385 10.144250 3.502097 38 H 3.782859 1.921797 4.055496 9.709695 1.934187 39 H 5.274207 3.558435 4.967599 11.522073 2.707974 40 H 7.583494 6.073431 5.796777 15.061144 4.731064 41 H 7.578962 5.317152 5.866999 13.988831 4.713754 42 H 6.398818 3.228128 2.151990 12.860995 4.013763 43 H 3.358569 7.331857 8.682587 7.747652 5.836289 44 H 7.091803 2.103190 2.149762 11.860721 4.960892 45 H 4.107130 8.280629 9.906170 5.634146 7.129243 46 H 2.447843 5.758729 7.916598 5.654756 4.826974 47 H 5.844700 9.673919 11.445791 3.492344 8.914520 48 H 4.843762 7.645780 9.794775 3.495262 7.227351 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073816 0.000000 15 C 1.505631 2.906628 3.874435 2.487229 0.000000 16 C 3.160081 3.103981 1.395713 3.825848 4.489541 17 C 3.570582 3.640905 1.397033 3.630763 4.920001 18 C 3.675298 4.446009 5.911356 4.279300 2.220710 19 C 4.439892 4.407130 2.451755 4.844871 5.827480 20 C 4.745080 4.807136 2.442487 4.685715 6.172533 21 C 4.907737 2.534592 3.628702 6.126386 5.435245 22 C 3.914590 4.583062 6.195846 4.756197 2.439112 23 C 5.072914 5.090938 2.798387 5.183573 6.530077 24 C 4.940442 5.564954 7.047588 5.331964 3.584022 25 C 5.644013 3.477887 4.237364 6.572784 6.146235 26 C 6.171151 6.702769 8.342750 6.607155 4.731102 27 C 5.219852 5.814690 7.061214 5.377037 4.120819 28 C 7.362437 7.829558 9.446203 7.682287 5.978374 29 C 6.582193 7.081330 8.330987 6.648965 5.506442 30 C 7.544771 8.000451 9.446826 7.705927 6.308197 31 C 8.919258 9.322019 10.745914 9.012118 7.718877 32 H 1.094381 2.818765 2.631185 2.151243 2.107961 33 H 2.796147 1.093038 3.466373 4.145578 2.574810 34 H 2.766333 1.089913 2.829851 4.236489 3.124683 35 H 2.165782 4.183821 3.546462 1.090898 2.744480 36 H 2.172309 4.240565 2.700694 1.093005 3.442451 37 H 2.164585 4.703011 4.014315 1.093149 2.718968 38 H 3.221858 2.408352 2.737251 3.781971 3.749280 39 H 3.759330 3.872777 2.130098 3.641748 4.947093 40 H 5.150420 5.091749 3.427674 5.621367 6.467093 41 H 5.628820 5.714712 3.427687 5.392114 7.030746 42 H 5.099806 2.874880 3.935843 6.405309 5.620927 43 H 4.948971 5.461811 7.197635 5.796459 3.499176 44 H 6.491157 4.460856 5.035959 7.287602 6.982770 45 H 6.358558 6.879954 8.610874 6.914328 4.862315 46 H 4.565774 5.215178 6.215216 4.616327 3.711690 47 H 8.302440 8.732155 10.430351 8.657488 6.875672 48 H 7.044972 7.512887 8.580071 6.978068 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643820 6.823300 0.000000 19 C 1.385238 2.783487 8.003031 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768882 4.309863 6.818454 4.531551 4.997280 22 C 6.660004 7.299809 1.373659 8.012118 8.564894 23 C 2.368916 2.386606 8.652419 1.387237 1.386348 24 C 7.918204 7.803907 1.470274 9.269663 9.172502 25 C 4.903520 4.348011 7.244125 5.577254 5.081572 26 C 9.130871 9.162282 2.511288 10.496549 10.527544 27 C 8.118172 7.584784 2.481637 9.420183 8.956443 28 C 10.326402 10.156629 3.780551 11.684685 11.534948 29 C 9.439059 8.753255 3.761651 10.724047 10.114594 30 C 10.470774 9.979485 4.273669 11.794265 11.353723 31 C 11.816155 11.197156 5.702636 13.125244 12.561724 32 H 2.738023 3.851166 4.308383 3.967458 4.817864 33 H 4.139252 4.493003 3.619479 5.471715 5.749788 34 H 2.893079 4.125303 4.782708 4.170699 5.120299 35 H 4.560357 3.845800 4.092859 5.579805 4.996965 36 H 3.363659 3.002814 5.346061 4.145060 3.845481 37 H 4.539227 4.631412 4.297486 5.500438 5.576100 38 H 4.025095 2.908345 4.931039 5.081361 4.228722 39 H 3.351862 1.084131 6.616187 3.867547 2.149134 40 H 2.153121 3.866843 8.653312 1.083410 3.411368 41 H 3.842857 2.165887 8.927488 3.401013 1.084135 42 H 3.698934 4.800982 7.092619 4.389438 5.367642 43 H 7.578417 8.339430 2.219836 8.919561 9.591039 44 H 5.790824 4.899522 7.948301 6.361020 5.539915 45 H 9.254434 9.554131 2.745158 10.622526 10.893523 46 H 7.355399 6.624964 2.668190 8.612484 7.985067 47 H 11.257830 11.186768 4.656491 12.624890 12.563843 48 H 9.778537 8.835366 4.629256 11.008871 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072198 8.852156 0.000000 24 C 7.805556 2.539338 9.806883 0.000000 25 C 2.089705 7.664055 5.631437 7.930196 0.000000 26 C 8.856866 3.029356 11.108788 1.403345 9.055435 27 C 7.956368 3.776028 9.766140 1.402929 7.724438 28 C 9.889586 4.412638 12.213302 2.425529 9.874042 29 C 9.088952 4.958487 11.000633 2.426025 8.664288 30 C 9.999881 5.220286 12.170213 2.803607 9.700612 31 C 11.223420 6.625639 13.440794 4.232593 10.773550 32 H 4.948965 4.213326 4.838791 5.688321 6.037982 33 H 3.201962 3.824652 6.133011 4.641684 3.870378 34 H 2.648003 4.605603 5.111622 6.043694 4.137127 35 H 6.404075 4.865813 5.735778 4.895360 6.522058 36 H 6.152013 5.780721 4.323235 6.395755 6.579453 37 H 7.008182 4.632918 5.936803 5.357831 7.591617 38 H 3.679110 5.669685 5.131059 5.619066 3.143055 39 H 4.692628 7.283775 3.373841 7.427697 4.288527 40 H 5.042625 8.511462 2.162420 9.983777 6.325018 41 H 5.782209 9.438062 2.144950 9.846253 5.548940 42 H 1.081164 6.942557 5.166399 8.195449 3.149278 43 H 7.612262 1.080614 9.823247 2.949015 8.470721 44 H 3.135245 8.483091 6.222867 8.493012 1.081409 45 H 9.018860 2.733370 11.352798 2.164892 9.444865 46 H 7.344940 4.039226 8.860539 2.146571 7.005488 47 H 10.746948 5.073336 13.203911 3.408825 10.792039 48 H 9.408073 5.900112 11.153538 3.409494 8.755118 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140475 8.076873 7.519650 8.393291 33 H 5.726183 4.944981 6.825778 6.182821 7.027852 34 H 7.074094 6.498730 8.292003 7.805516 8.620785 35 H 6.231096 4.686020 7.171663 5.872445 7.023149 36 H 7.688605 6.364390 8.747762 7.604521 8.716491 37 H 6.514680 5.552957 7.612942 6.804312 7.744604 38 H 6.945529 5.268741 7.798535 6.343919 7.541440 39 H 8.815694 7.029223 9.702193 8.105269 9.391210 40 H 11.151690 10.242950 12.388783 11.574231 12.588344 41 H 11.226543 9.500003 12.161292 10.580470 11.872505 42 H 9.177971 8.508150 10.291272 9.696775 10.532817 43 H 2.922752 4.322022 4.258669 5.322872 5.301757 44 H 9.617017 8.136564 10.323259 8.953960 10.023296 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393054 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793715 0.000000 33 H 8.344731 3.257872 0.000000 34 H 9.981535 2.609185 1.779648 0.000000 35 H 8.265179 3.059496 4.253872 4.743352 0.000000 36 H 9.995856 2.499027 4.713877 4.530879 1.776340 37 H 9.054193 2.476452 4.852333 4.878294 1.774386 38 H 8.707981 4.034412 2.593438 3.459705 3.483185 39 H 10.540162 4.309256 4.529280 4.583337 3.537620 40 H 13.946072 4.494154 6.149471 4.651478 6.451217 41 H 13.017700 5.796708 6.603377 6.120597 5.557147 42 H 11.802666 4.912395 3.586333 2.548797 6.839661 43 H 6.636520 5.146415 4.666354 5.387863 5.922135 44 H 10.998590 6.969316 4.764617 5.189277 7.117449 45 H 4.581839 6.841823 5.922706 7.089273 6.698133 46 H 4.598653 5.572179 4.465071 5.996988 3.825625 47 H 2.674798 8.955085 7.710587 9.129077 8.192158 48 H 2.675887 8.048526 6.678298 8.332576 6.087663 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984351 4.817124 0.000000 39 H 3.153654 4.698823 2.421696 0.000000 40 H 4.950473 6.147353 6.059180 4.950865 0.000000 41 H 4.513227 6.281189 4.778152 2.500402 4.299670 42 H 6.418906 7.185364 4.509752 5.359447 4.681582 43 H 6.816082 5.593355 6.664926 8.344938 9.350628 44 H 7.263221 8.337614 3.667691 4.675052 7.143755 45 H 8.000824 6.729458 7.468084 9.319562 11.188582 46 H 5.531531 4.937874 4.364708 6.013009 9.487878 47 H 9.734440 8.528145 8.826496 10.759003 13.290936 48 H 7.849114 7.215627 6.434440 8.081283 11.917088 41 42 43 44 45 41 H 0.000000 42 H 6.242037 0.000000 43 H 10.483428 7.606886 0.000000 44 H 5.818819 4.166165 9.291847 0.000000 45 H 11.664053 9.217057 2.261053 10.089233 0.000000 46 H 8.481988 7.961179 4.792169 7.392793 4.297024 47 H 13.211960 11.101047 4.708318 11.248207 2.453835 48 H 10.525194 10.105590 6.344593 8.925342 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481268 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740321 0.0625456 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5804713955 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000002 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2775. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2775. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1489 402. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000491 -0.000002406 -0.000001404 2 9 0.000000294 -0.000001836 -0.000000151 3 9 -0.000000192 0.000001074 0.000000191 4 8 -0.000000150 0.000001049 0.000000520 5 7 -0.000000008 -0.000000758 0.000002398 6 7 -0.000000083 -0.000000248 -0.000001068 7 7 -0.000000155 0.000000359 0.000003057 8 7 -0.000000076 -0.000000970 0.000004271 9 7 -0.000000453 0.000001704 -0.000000407 10 6 -0.000000080 0.000000138 0.000000168 11 6 0.000000193 -0.000000463 -0.000001272 12 6 0.000000246 -0.000001127 0.000001074 13 6 -0.000000061 0.000000273 0.000000194 14 6 -0.000000147 0.000000882 -0.000002144 15 6 0.000000296 -0.000000573 -0.000001458 16 6 0.000000105 -0.000000386 -0.000000377 17 6 -0.000000299 0.000001498 0.000000431 18 6 0.000000318 -0.000000944 -0.000001243 19 6 -0.000000082 -0.000000390 -0.000000213 20 6 -0.000000278 0.000001822 0.000000449 21 6 0.000000134 -0.000001264 0.000002921 22 6 0.000000316 -0.000002125 -0.000001583 23 6 -0.000000111 0.000000802 0.000000487 24 6 0.000000072 -0.000000350 -0.000001069 25 6 -0.000000119 0.000000268 0.000003910 26 6 0.000000260 -0.000000973 -0.000001333 27 6 -0.000000092 0.000000885 -0.000000802 28 6 0.000000009 -0.000000495 -0.000001134 29 6 -0.000000312 0.000001404 -0.000000537 30 6 -0.000000124 0.000000763 -0.000000766 31 6 -0.000000021 0.000001409 -0.000000711 32 1 0.000000323 -0.000001044 -0.000001483 33 1 0.000000209 -0.000001132 0.000001100 34 1 0.000000314 -0.000001808 0.000000730 35 1 -0.000000220 0.000001526 -0.000001869 36 1 -0.000000120 0.000001179 -0.000002100 37 1 0.000000013 0.000000514 -0.000003107 38 1 -0.000000323 0.000001218 0.000001388 39 1 -0.000000426 0.000002260 0.000000590 40 1 0.000000261 -0.000001089 -0.000000226 41 1 -0.000000521 0.000002718 0.000000617 42 1 0.000000370 -0.000002198 0.000002717 43 1 0.000000567 -0.000002926 -0.000001712 44 1 -0.000000363 0.000001011 0.000004720 45 1 0.000000440 -0.000001989 -0.000001608 46 1 -0.000000227 0.000001382 -0.000000574 47 1 0.000000244 -0.000001019 -0.000001297 48 1 -0.000000433 0.000002375 -0.000000286 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004720 RMS 0.000001283 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 0.000000057 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= -4.73D-11 DEPred=-2.80D-11 R= 1.69D+00 Trust test= 1.69D+00 RLast= 1.49D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 ITU= 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 217 216 215 214 213 212 211 210 209 208 RFO step: Lambda=-5.70497625D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.42523 0.57477 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003391 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23676 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 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0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 0.00000 2.61982 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 2.04207 -0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000209 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.464605D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720587 2.572122 2 9 0 -3.568667 -1.110794 1.745515 3 9 0 -7.012477 -1.111379 -1.421984 4 8 0 -0.870879 0.268628 -1.268137 5 7 0 -2.116379 2.042198 0.709458 6 7 0 1.546303 -1.023604 0.239129 7 7 0 -1.807980 2.736013 -0.408244 8 7 0 -3.470227 3.763711 0.716460 9 7 0 8.641678 0.969524 -1.663923 10 6 0 -1.557701 -0.217214 -0.142854 11 6 0 -0.888938 -1.569576 0.262737 12 6 0 -1.426308 0.804077 1.011947 13 6 0 -3.036611 -0.461808 -0.473751 14 6 0 -0.805618 -2.526562 -0.929589 15 6 0 0.475066 -1.390091 0.874459 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517898 -0.263991 -1.770260 18 6 0 2.648260 -0.974212 1.063729 19 6 0 -5.305125 -1.117975 0.185330 20 6 0 -4.850771 -0.476833 -2.109092 21 6 0 -3.108923 2.666770 1.363145 22 6 0 2.400799 -1.320537 2.369778 23 6 0 -5.723944 -0.900680 -1.119200 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650079 3.756350 -0.359976 26 6 0 5.123700 -0.597694 1.256089 27 6 0 4.007703 -0.131772 -0.833830 28 6 0 6.332103 -0.203652 0.705809 29 6 0 5.211382 0.263978 -1.395398 30 6 0 6.383514 0.231324 -0.627071 31 6 0 7.628232 0.638169 -1.199049 32 1 0 -1.532964 -2.012617 1.028644 33 1 0 -0.366513 1.026406 1.160735 34 1 0 -1.844483 0.412602 1.939193 35 1 0 -0.148429 -2.116430 -1.697673 36 1 0 -1.795878 -2.689936 -1.362433 37 1 0 -0.407196 -3.492162 -0.607330 38 1 0 -1.058945 1.225547 -1.330610 39 1 0 -2.811907 0.059106 -2.526914 40 1 0 -5.991245 -1.450697 0.954948 41 1 0 -5.211343 -0.319942 -3.119399 42 1 0 -3.524132 2.297208 2.290474 43 1 0 3.083841 -1.358029 3.206303 44 1 0 -2.663333 4.517489 -1.128050 45 1 0 5.106105 -0.938977 2.285880 46 1 0 3.095990 -0.108510 -1.420086 47 1 0 7.239285 -0.232835 1.299874 48 1 0 5.250643 0.599890 -2.426231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082419 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128016 4.799541 7 N 5.939304 4.747275 6.551098 2.775889 1.351201 8 N 7.163230 4.982915 6.394293 4.786527 2.190105 9 N 9.353917 12.846965 15.793709 9.546551 11.068846 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385162 2.816374 5.027737 15 C 1.750889 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737842 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255691 9.976344 4.400749 5.650312 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965235 3.824600 6.104842 4.205184 1.342587 22 C 1.712817 6.005683 10.150418 5.144293 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633724 11.135701 5.195173 6.600190 25 C 7.080883 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561799 7.725709 27 C 4.975189 8.063057 11.079257 4.914215 6.679241 28 C 6.080284 9.996457 13.543607 7.483479 8.741893 29 C 6.293189 9.425741 12.301018 6.083594 7.828701 30 C 6.768107 10.318738 13.486561 7.282759 8.792824 31 C 8.193124 11.708966 14.746559 8.507422 10.028516 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416207 2.308908 6.350449 3.354937 2.059554 35 H 4.380740 4.956297 6.942714 2.528822 5.192427 36 H 4.784362 3.910987 5.450531 3.101228 5.175766 37 H 3.818529 4.604530 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871158 3.451585 6.129385 4.880430 2.132232 43 H 2.447697 6.815489 11.109344 6.189220 6.696123 44 H 8.014984 6.383931 7.119383 4.613603 3.130920 45 H 4.437184 8.693284 12.674305 7.057881 7.970997 46 H 4.904183 7.446023 10.158094 3.987653 6.027379 47 H 6.780323 10.852706 14.535924 8.521790 9.646388 48 H 7.116509 9.905056 12.422603 6.238906 8.135466 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611735 10.672045 12.655905 0.000000 10 C 3.229708 2.975671 4.499327 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574085 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426351 4.411308 11.825719 1.535088 14 C 3.025941 5.382492 7.026888 10.100161 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521372 4.313999 4.689487 12.924711 2.578071 17 C 5.500981 3.711998 4.733754 12.222444 2.548138 18 C 1.377212 5.982520 7.746251 6.865803 4.440608 19 C 6.852290 5.237898 5.242119 14.222893 3.868109 20 C 6.836349 4.740658 5.279380 13.577050 3.844191 21 C 6.045941 2.198878 1.323639 12.252363 3.604399 22 C 2.314734 6.472003 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495947 14.497085 4.333354 24 C 2.453501 6.693211 8.587757 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703437 4.126699 26 C 3.743444 7.869675 9.652390 4.833095 6.836879 27 C 2.829327 6.498267 8.573075 4.834835 5.608785 28 C 4.877908 8.726035 10.574769 3.510855 7.935327 29 C 4.214540 7.507121 9.595750 3.512382 6.900789 30 C 5.071859 8.568659 10.553627 2.592162 7.968597 31 C 6.466816 9.698887 11.688198 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440839 2.159829 34 H 4.055901 3.303034 3.920211 11.101899 2.194045 35 H 2.795996 5.287999 7.172059 9.316128 2.830288 36 H 4.063477 5.509223 6.983896 11.064588 2.767391 37 H 3.259821 6.386861 7.986381 10.144217 3.502097 38 H 3.782867 1.921800 4.055496 9.709724 1.934187 39 H 5.274206 3.558436 4.967591 11.522075 2.707974 40 H 7.583498 6.073429 5.796763 15.061155 4.731064 41 H 7.578960 5.317152 5.866986 13.988828 4.713754 42 H 6.398837 3.228128 2.151990 12.861063 4.013759 43 H 3.358569 7.331851 8.682589 7.747655 5.836285 44 H 7.091821 2.103190 2.149761 11.860796 4.960892 45 H 4.107133 8.280605 9.906151 5.634145 7.129236 46 H 2.447840 5.758824 7.916699 5.654756 4.827005 47 H 5.844701 9.673919 11.445802 3.492344 8.914520 48 H 4.843760 7.645878 9.794888 3.495262 7.227379 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446021 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583061 6.195845 4.756199 2.439111 23 C 5.072914 5.090938 2.798387 5.183568 6.530078 24 C 4.940442 5.564976 7.047593 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171152 6.702774 8.342750 6.607158 4.731103 27 C 5.219850 5.814738 7.061228 5.377011 4.120818 28 C 7.362438 7.829571 9.446206 7.682285 5.978375 29 C 6.582191 7.081381 8.331001 6.648938 5.506441 30 C 7.544770 8.000484 9.446835 7.705912 6.308196 31 C 8.919257 9.322056 10.745924 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935834 6.405301 5.620930 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358561 6.879940 8.610870 6.914343 4.862318 46 H 4.565770 5.215245 6.215236 4.616288 3.711688 47 H 8.302441 8.732159 10.430350 8.657491 6.875673 48 H 7.044969 7.512951 8.580090 6.978032 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818472 4.531540 4.997270 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918212 7.803907 1.470274 9.269669 9.172502 25 C 4.903513 4.348006 7.244140 5.577247 5.081564 26 C 9.130874 9.162279 2.511289 10.496552 10.527541 27 C 8.118187 7.584791 2.481637 9.420194 8.956446 28 C 10.326408 10.156627 3.780551 11.684689 11.534946 29 C 9.439075 8.753262 3.761651 10.724058 10.114598 30 C 10.470785 9.979488 4.273669 11.794274 11.353724 31 C 11.816167 11.197160 5.702636 13.125254 12.561725 32 H 2.738027 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619495 5.471715 5.749788 34 H 2.893080 4.125304 4.782722 4.170701 5.120301 35 H 4.560351 3.845792 4.092857 5.579796 4.996955 36 H 3.363651 3.002813 5.346058 4.145051 3.845477 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025094 2.908343 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698921 4.800972 7.092638 4.389424 5.367630 43 H 7.578421 8.339428 2.219836 8.919566 9.591038 44 H 5.790819 4.899517 7.948314 6.361014 5.539908 45 H 9.254433 9.554125 2.745159 10.622526 10.893518 46 H 7.355419 6.624976 2.668190 8.612498 7.985074 47 H 11.257833 11.186763 4.656491 12.624892 12.563839 48 H 9.778556 8.835377 4.629256 11.008885 10.163586 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805588 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631430 7.930227 0.000000 26 C 8.856877 3.029355 11.108788 1.403345 9.055441 27 C 7.956438 3.776030 9.766146 1.402929 7.724512 28 C 9.889610 4.412638 12.213303 2.425529 9.874062 29 C 9.089029 4.958489 11.000639 2.426026 8.664372 30 C 9.999936 5.220287 12.170216 2.803607 9.700668 31 C 11.223482 6.625640 13.440797 4.232594 10.773615 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201964 3.824650 6.133011 4.641711 3.870379 34 H 2.648002 4.605604 5.111624 6.043716 4.137127 35 H 6.404072 4.865816 5.735768 4.895353 6.522058 36 H 6.152005 5.780722 4.323228 6.395748 6.579452 37 H 7.008178 4.632921 5.936800 5.357815 7.591617 38 H 3.679109 5.669678 5.131057 5.619077 3.143056 39 H 4.692621 7.283770 3.373841 7.427695 4.288523 40 H 5.042613 8.511468 2.162420 9.983784 6.325011 41 H 5.782199 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942563 5.166385 8.195483 3.149278 43 H 7.612264 1.080614 9.823249 2.949016 8.470718 44 H 3.135245 8.483088 6.222859 8.493042 1.081409 45 H 9.018844 2.733369 11.352797 2.164892 9.444842 46 H 7.345032 4.039228 8.860547 2.146571 7.005590 47 H 10.746958 5.073336 13.203910 3.408825 10.792044 48 H 9.408172 5.900114 11.153546 3.409494 8.755230 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726188 4.945041 6.825794 6.182882 7.027893 34 H 7.074100 6.498775 8.292018 7.805563 8.620818 35 H 6.231101 4.685993 7.171663 5.872418 7.023135 36 H 7.688608 6.364368 8.747761 7.604498 8.716478 37 H 6.514682 5.552914 7.612935 6.804267 7.744578 38 H 6.945525 5.268779 7.798539 6.343959 7.541462 39 H 8.815688 7.029228 9.702188 8.105274 9.391210 40 H 11.151695 10.242961 12.388789 11.574243 12.588354 41 H 11.226538 9.500002 12.161286 10.580470 11.872502 42 H 9.177985 8.508217 10.291299 9.696849 10.532872 43 H 2.922750 4.322025 4.258669 5.322875 5.301759 44 H 9.617021 8.136640 10.323278 8.954048 10.023354 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253877 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530877 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708007 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309260 4.529279 4.583337 3.537613 40 H 13.946083 4.494157 6.149471 4.651479 6.451209 41 H 13.017696 5.796713 6.603376 6.120599 5.557137 42 H 11.802729 4.912388 3.586336 2.548796 6.839656 43 H 6.636522 5.146414 4.666350 5.387864 5.922139 44 H 10.998658 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841827 5.922688 7.089262 6.698151 46 H 4.598653 5.572174 4.465154 5.997048 3.825579 47 H 2.674798 8.955085 7.710591 9.129083 8.192164 48 H 2.675887 8.048521 6.678374 8.332635 6.087625 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950462 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418894 7.185358 4.509751 5.359440 4.681567 43 H 6.816083 5.593359 6.664918 8.344932 9.350635 44 H 7.263222 8.337615 3.667693 4.675049 7.143748 45 H 8.000839 6.729480 7.468066 9.319553 11.188584 46 H 5.531497 4.937812 4.364769 6.013020 9.487892 47 H 9.734444 8.528148 8.826491 10.758996 13.290940 48 H 7.849082 7.215568 6.434496 8.081293 11.917102 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606892 0.000000 44 H 5.818812 4.166165 9.291843 0.000000 45 H 11.664047 9.217044 2.261047 10.089208 0.000000 46 H 8.481990 7.961266 4.792173 7.392899 4.297025 47 H 13.211953 11.101061 4.708317 11.248210 2.453834 48 H 10.525195 10.105685 6.344597 8.925462 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798927840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 329. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 3543 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 3501 3069. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000536 -0.000002357 -0.000001596 2 9 0.000000296 -0.000001746 -0.000000410 3 9 -0.000000255 0.000001077 0.000000208 4 8 -0.000000216 0.000001147 0.000000498 5 7 0.000000133 -0.000000760 0.000002264 6 7 0.000000086 -0.000000147 -0.000001147 7 7 -0.000000275 0.000000267 0.000003058 8 7 -0.000000010 -0.000000699 0.000004080 9 7 -0.000000300 0.000001794 -0.000000469 10 6 -0.000000058 0.000000105 0.000000127 11 6 0.000000108 -0.000000316 -0.000001241 12 6 0.000000126 -0.000000961 0.000001064 13 6 -0.000000111 0.000000291 0.000000203 14 6 -0.000000104 0.000000825 -0.000002114 15 6 0.000000148 -0.000000831 -0.000001293 16 6 0.000000197 -0.000000547 -0.000000057 17 6 -0.000000275 0.000001509 0.000000445 18 6 0.000000274 -0.000000957 -0.000001143 19 6 0.000000055 -0.000000356 -0.000000068 20 6 -0.000000310 0.000001802 0.000000421 21 6 0.000000221 -0.000001469 0.000003053 22 6 0.000000410 -0.000002138 -0.000001606 23 6 -0.000000134 0.000000837 0.000000255 24 6 0.000000069 -0.000000369 -0.000001102 25 6 -0.000000138 0.000000260 0.000003964 26 6 0.000000240 -0.000001026 -0.000001335 27 6 -0.000000120 0.000000884 -0.000000704 28 6 0.000000119 -0.000000477 -0.000001212 29 6 -0.000000224 0.000001445 -0.000000537 30 6 -0.000000097 0.000000753 -0.000000758 31 6 -0.000000257 0.000001314 -0.000000593 32 1 0.000000243 -0.000001022 -0.000001522 33 1 0.000000176 -0.000001115 0.000001099 34 1 0.000000318 -0.000001875 0.000000769 35 1 -0.000000208 0.000001552 -0.000001869 36 1 -0.000000143 0.000001187 -0.000002108 37 1 0.000000013 0.000000521 -0.000003087 38 1 -0.000000258 0.000001155 0.000001401 39 1 -0.000000431 0.000002234 0.000000602 40 1 0.000000205 -0.000001087 -0.000000247 41 1 -0.000000515 0.000002710 0.000000656 42 1 0.000000301 -0.000002256 0.000002835 43 1 0.000000548 -0.000002901 -0.000001729 44 1 -0.000000339 0.000000954 0.000004727 45 1 0.000000417 -0.000001993 -0.000001647 46 1 -0.000000245 0.000001399 -0.000000549 47 1 0.000000218 -0.000001014 -0.000001344 48 1 -0.000000431 0.000002396 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004727 RMS 0.000001282 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 0.000000023 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= 6.59D-11 DEPred=-2.46D-11 R=-2.68D+00 Trust test=-2.68D+00 RLast= 8.52D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 ITU= 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 218 217 216 215 214 213 212 211 210 209 RFO step: Lambda=-7.32160288D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13034 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000214 0.000006 NO RMS Displacement 0.000032 0.000004 NO Predicted change in Energy=-6.099940D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720592 2.572127 2 9 0 -3.568667 -1.110783 1.745522 3 9 0 -7.012480 -1.111382 -1.421973 4 8 0 -0.870879 0.268614 -1.268143 5 7 0 -2.116370 2.042201 0.709441 6 7 0 1.546301 -1.023605 0.239134 7 7 0 -1.807970 2.736006 -0.408265 8 7 0 -3.470209 3.763721 0.716434 9 7 0 8.641667 0.969554 -1.663914 10 6 0 -1.557700 -0.217220 -0.142856 11 6 0 -0.888940 -1.569580 0.262744 12 6 0 -1.426304 0.804079 1.011938 13 6 0 -3.036611 -0.461813 -0.473750 14 6 0 -0.805622 -2.526574 -0.929577 15 6 0 0.475064 -1.390095 0.874464 16 6 0 -3.968622 -0.892778 0.471574 17 6 0 -3.517899 -0.264003 -1.770259 18 6 0 2.648259 -0.974216 1.063732 19 6 0 -5.305126 -1.117971 0.185339 20 6 0 -4.850774 -0.476845 -2.109088 21 6 0 -3.108910 2.666782 1.363126 22 6 0 2.400799 -1.320542 2.369781 23 6 0 -5.723946 -0.900684 -1.119193 24 6 0 3.942807 -0.566296 0.498535 25 6 0 -2.650063 3.756349 -0.360003 26 6 0 5.123707 -0.597748 1.256074 27 6 0 4.007688 -0.131713 -0.833808 28 6 0 6.332108 -0.203698 0.705796 29 6 0 5.211365 0.264045 -1.395375 30 6 0 6.383507 0.231339 -0.627065 31 6 0 7.628224 0.638192 -1.199041 32 1 0 -1.532968 -2.012616 1.028653 33 1 0 -0.366508 1.026405 1.160724 34 1 0 -1.844480 0.412611 1.939187 35 1 0 -0.148433 -2.116447 -1.697664 36 1 0 -1.795882 -2.689949 -1.362420 37 1 0 -0.407201 -3.492172 -0.607313 38 1 0 -1.058942 1.225533 -1.330620 39 1 0 -2.811909 0.059087 -2.526916 40 1 0 -5.991246 -1.450687 0.954960 41 1 0 -5.211346 -0.319960 -3.119396 42 1 0 -3.524120 2.297228 2.290458 43 1 0 3.083842 -1.358030 3.206306 44 1 0 -2.663314 4.517483 -1.128082 45 1 0 5.106121 -0.939083 2.285848 46 1 0 3.095968 -0.108412 -1.420051 47 1 0 7.239298 -0.232923 1.299847 48 1 0 5.250617 0.600003 -2.426193 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617834 4.273519 6.296612 0.000000 5 N 5.082428 3.622697 6.201605 2.933888 0.000000 6 N 2.562503 5.332888 8.718928 3.128014 4.799533 7 N 5.939311 4.747277 6.551101 2.775888 1.351201 8 N 7.163239 4.982921 6.394302 4.786526 2.190105 9 N 9.353916 12.846957 15.793707 9.546544 11.068819 10 C 3.866019 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678916 2.965562 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918367 14 C 3.914630 4.098174 6.385164 2.816373 5.027737 15 C 1.750889 4.145903 7.836749 3.025499 4.303884 16 C 5.228885 1.352935 3.591432 3.737841 3.478723 17 C 6.258854 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255689 9.976343 4.400750 5.650308 19 C 6.534259 2.334420 2.344899 4.868036 4.519904 20 C 7.402940 4.111410 2.355364 4.135512 4.665475 21 C 5.965243 3.824605 6.104848 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144296 5.871081 23 C 7.495346 3.591094 1.340295 4.994167 5.001907 24 C 3.980067 7.633720 11.135700 5.195171 6.600179 25 C 7.080891 5.382011 6.622180 4.019267 2.089699 26 C 4.705557 8.721245 12.438762 6.561807 7.725727 27 C 4.975188 8.063044 11.079251 4.914196 6.679192 28 C 6.080283 9.996458 13.543609 7.483484 8.741903 29 C 6.293188 9.425728 12.301013 6.083577 7.828653 30 C 6.768106 10.318732 13.486559 7.282753 8.792803 31 C 8.193123 11.708959 14.746556 8.507415 10.028492 32 H 2.769297 2.339075 6.069831 3.304185 4.108989 33 H 3.283214 3.894018 7.443749 2.593845 2.073045 34 H 3.416216 2.308908 6.350448 3.354936 2.059554 35 H 4.380737 4.956298 6.942717 2.528820 5.192426 36 H 4.784359 3.910989 5.450534 3.101227 5.175766 37 H 3.818523 4.604531 7.068349 3.846454 5.940066 38 H 5.212967 4.606489 6.396416 0.977224 2.438637 39 H 6.468251 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222567 41 H 8.358551 5.195308 2.598399 4.755335 5.460648 42 H 5.871167 3.451591 6.129390 4.880430 2.132232 43 H 2.447697 6.815489 11.109344 6.189223 6.696126 44 H 8.014992 6.383936 7.119392 4.613603 3.130920 45 H 4.437183 8.693295 12.674310 7.057897 7.971040 46 H 4.904182 7.446002 10.158084 3.987618 6.027299 47 H 6.780323 10.852712 14.535927 8.521800 9.646414 48 H 7.116508 9.905037 12.422595 6.238880 8.135394 6 7 8 9 10 6 N 0.000000 7 N 5.079856 0.000000 8 N 6.950660 2.254814 0.000000 9 N 7.611735 10.672016 12.655867 0.000000 10 C 3.229705 2.975671 4.499328 10.380229 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574078 2.427959 3.608926 10.418811 1.547212 13 C 4.671926 3.426353 4.411312 11.825713 1.535088 14 C 3.025944 5.382491 7.026890 10.100170 2.552973 15 C 1.298271 4.886956 6.492454 8.871568 2.557872 16 C 5.521369 4.314001 4.689493 12.924705 2.578071 17 C 5.500979 3.711999 4.733758 12.222440 2.548138 18 C 1.377212 5.982516 7.746245 6.865803 4.440607 19 C 6.852288 5.237901 5.242127 14.222888 3.868109 20 C 6.836348 4.740661 5.279387 13.577048 3.844191 21 C 6.045933 2.198878 1.323639 12.252331 3.604400 22 C 2.314735 6.472006 7.940531 7.775838 4.816678 23 C 7.397070 5.391271 5.495955 14.497081 4.333354 24 C 2.453501 6.693199 8.587743 5.395767 5.548768 25 C 6.388771 1.323839 1.353296 11.703401 4.126700 26 C 3.743442 7.869694 9.652409 4.833095 6.836886 27 C 2.829329 6.498213 8.573016 4.834835 5.608768 28 C 4.877907 8.726045 10.574779 3.510855 7.935331 29 C 4.214542 7.507066 9.595687 3.512382 6.900773 30 C 5.071859 8.568636 10.553598 2.592162 7.968591 31 C 6.466816 9.698860 11.688164 1.163175 9.285928 32 H 3.329170 4.968880 6.100529 10.939216 2.143943 33 H 2.951391 2.731717 4.162121 9.440818 2.159829 34 H 4.055896 3.303034 3.920211 11.101883 2.194045 35 H 2.795998 5.287997 7.172060 9.316136 2.830288 36 H 4.063479 5.509223 6.983899 11.064597 2.767392 37 H 3.259825 6.386860 7.986383 10.144231 3.502097 38 H 3.782861 1.921798 4.055495 9.709708 1.934187 39 H 5.274205 3.558436 4.967593 11.522071 2.707974 40 H 7.583496 6.073432 5.796772 15.061149 4.731064 41 H 7.578960 5.317154 5.866992 13.988826 4.713754 42 H 6.398830 3.228127 2.151990 12.861032 4.013760 43 H 3.358569 7.331854 8.682591 7.747652 5.836287 44 H 7.091812 2.103190 2.149762 11.860756 4.960893 45 H 4.107128 8.280650 9.906203 5.634146 7.129250 46 H 2.447844 5.758734 7.916606 5.654756 4.826975 47 H 5.844699 9.673946 11.445832 3.492344 8.914528 48 H 4.843762 7.645796 9.794796 3.495262 7.227356 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630761 4.920000 18 C 3.675298 4.446018 5.911358 4.279297 2.220710 19 C 4.439892 4.407131 2.451755 4.844867 5.827482 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907736 2.534592 3.628697 6.126383 5.435247 22 C 3.914589 4.583064 6.195847 4.756197 2.439111 23 C 5.072914 5.090939 2.798387 5.183569 6.530078 24 C 4.940441 5.564968 7.047591 5.331958 3.584022 25 C 5.644013 3.477888 4.237363 6.572784 6.146235 26 C 6.171149 6.702788 8.342755 6.607146 4.731101 27 C 5.219852 5.814702 7.061215 5.377033 4.120819 28 C 7.362436 7.829579 9.446209 7.682277 5.978374 29 C 6.582193 7.081345 8.330989 6.648959 5.506441 30 C 7.544770 8.000470 9.446830 7.705918 6.308196 31 C 8.919257 9.322039 10.745918 9.012109 7.718877 32 H 1.094381 2.818764 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145580 2.574812 34 H 2.766334 1.089913 2.829851 4.236489 3.124686 35 H 2.165782 4.183822 3.546457 1.090898 2.744481 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781972 3.749277 39 H 3.759330 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621362 6.467095 41 H 5.628820 5.714711 3.427687 5.392111 7.030745 42 H 5.099804 2.874880 3.935837 6.405304 5.620930 43 H 4.948971 5.461812 7.197636 5.796460 3.499176 44 H 6.491158 4.460857 5.035959 7.287603 6.982770 45 H 6.358556 6.879974 8.610880 6.914318 4.862314 46 H 4.565775 5.215185 6.215216 4.616327 3.711691 47 H 8.302439 8.732178 10.430357 8.657477 6.875671 48 H 7.044972 7.512900 8.580073 6.978064 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643824 6.823299 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768877 4.309857 6.818467 4.531546 4.997274 22 C 6.660008 7.299808 1.373659 8.012123 8.564894 23 C 2.368916 2.386606 8.652420 1.387237 1.386348 24 C 7.918209 7.803906 1.470274 9.269666 9.172501 25 C 4.903519 4.348010 7.244134 5.577253 5.081570 26 C 9.130878 9.162283 2.511288 10.496555 10.527545 27 C 8.118175 7.584781 2.481637 9.420185 8.956439 28 C 10.326410 10.156630 3.780551 11.684691 11.534948 29 C 9.439063 8.753253 3.761651 10.724049 10.114591 30 C 10.470780 9.979485 4.273669 11.794270 11.353721 31 C 11.816161 11.197156 5.702636 13.125249 12.561723 32 H 2.738026 3.851170 4.308382 3.967461 4.817868 33 H 4.139253 4.493003 3.619491 5.471715 5.749788 34 H 2.893080 4.125303 4.782720 4.170700 5.120299 35 H 4.560352 3.845793 4.092857 5.579798 4.996957 36 H 3.363653 3.002813 5.346058 4.145053 3.845479 37 H 4.539226 4.631411 4.297479 5.500437 5.576098 38 H 4.025095 2.908345 4.931040 5.081361 4.228722 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653317 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698926 4.800975 7.092634 4.389430 5.367634 43 H 7.578421 8.339429 2.219835 8.919566 9.591039 44 H 5.790824 4.899522 7.948309 6.361021 5.539915 45 H 9.254442 9.554133 2.745157 10.622533 10.893525 46 H 7.355400 6.624960 2.668190 8.612483 7.985062 47 H 11.257838 11.186769 4.656491 12.624897 12.563844 48 H 9.778539 8.835363 4.629256 11.008872 10.163575 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072192 8.852158 0.000000 24 C 7.805577 2.539338 9.806884 0.000000 25 C 2.089705 7.664056 5.631436 7.930213 0.000000 26 C 8.856895 3.029356 11.108791 1.403345 9.055460 27 C 7.956385 3.776028 9.766139 1.402929 7.724453 28 C 9.889619 4.412638 12.213305 2.425529 9.874072 29 C 9.088974 4.958487 11.000632 2.426025 8.664308 30 C 9.999911 5.220286 12.170213 2.803607 9.700640 31 C 11.223454 6.625639 13.440794 4.232593 10.773582 32 H 4.948963 4.213326 4.838795 5.688320 6.037982 33 H 3.201964 3.824653 6.133011 4.641701 3.870378 34 H 2.648003 4.605608 5.111623 6.043710 4.137127 35 H 6.404072 4.865814 5.735770 4.895355 6.522057 36 H 6.152008 5.780721 4.323230 6.395750 6.579454 37 H 7.008180 4.632918 5.936802 5.357819 7.591617 38 H 3.679108 5.669681 5.131059 5.619071 3.143054 39 H 4.692622 7.283772 3.373841 7.427694 4.288525 40 H 5.042620 8.511468 2.162420 9.983781 6.325018 41 H 5.782202 9.438061 2.144950 9.846250 5.548938 42 H 1.081164 6.942566 5.166390 8.195472 3.149278 43 H 7.612267 1.080614 9.823250 2.949015 8.470720 44 H 3.135245 8.483090 6.222867 8.493028 1.081409 45 H 9.018892 2.733371 11.352802 2.164892 9.444892 46 H 7.344949 4.039226 8.860535 2.146571 7.005494 47 H 10.746986 5.073336 13.203914 3.408825 10.792073 48 H 9.408093 5.900111 11.153535 3.409494 8.755136 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140474 8.076871 7.519649 8.393290 33 H 5.726205 4.944997 6.825802 6.182840 7.027875 34 H 7.074114 6.498743 8.292025 7.805532 8.620805 35 H 6.231089 4.686017 7.171655 5.872440 7.023142 36 H 7.688597 6.364387 8.747753 7.604517 8.716483 37 H 6.514663 5.552948 7.612923 6.804300 7.744588 38 H 6.945537 5.268745 7.798545 6.343927 7.541450 39 H 8.815692 7.029219 9.702192 8.105265 9.391208 40 H 11.151697 10.242952 12.388790 11.574233 12.588349 41 H 11.226541 9.499997 12.161289 10.580465 11.872501 42 H 9.178003 8.508168 10.291308 9.696799 10.532849 43 H 2.922753 4.322021 4.258670 5.322871 5.301756 44 H 9.617041 8.136577 10.323288 8.953980 10.023324 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344755 3.257870 0.000000 34 H 9.981557 2.609184 1.779648 0.000000 35 H 8.265171 3.059496 4.253875 4.743353 0.000000 36 H 9.995848 2.499027 4.713878 4.530877 1.776340 37 H 9.054176 2.476453 4.852334 4.878295 1.774386 38 H 8.707992 4.034412 2.593437 3.459704 3.483186 39 H 10.540160 4.309259 4.529280 4.583336 3.537614 40 H 13.946078 4.494156 6.149471 4.651479 6.451210 41 H 13.017695 5.796712 6.603376 6.120598 5.557139 42 H 11.802702 4.912392 3.586335 2.548796 6.839657 43 H 6.636519 5.146415 4.666353 5.387867 5.922138 44 H 10.998622 6.969317 4.764617 5.189278 7.117449 45 H 4.581839 6.841821 5.922729 7.089294 6.698125 46 H 4.598653 5.572180 4.465081 5.996996 3.825625 47 H 2.674798 8.955082 7.710613 9.129101 8.192148 48 H 2.675887 8.048525 6.678315 8.332590 6.087660 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817124 0.000000 39 H 3.153658 4.698823 2.421696 0.000000 40 H 4.950464 6.147351 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778151 2.500402 4.299670 42 H 6.418898 7.185361 4.509750 5.359441 4.681574 43 H 6.816082 5.593356 6.664920 8.344934 9.350635 44 H 7.263224 8.337615 3.667692 4.675052 7.143755 45 H 8.000815 6.729440 7.468092 9.319562 11.188590 46 H 5.531532 4.937871 4.364708 6.013003 9.487878 47 H 9.734430 8.528124 8.826508 10.759003 13.290944 48 H 7.849111 7.215617 6.434447 8.081279 11.917089 41 42 43 44 45 41 H 0.000000 42 H 6.242029 0.000000 43 H 10.483427 7.606895 0.000000 44 H 5.818818 4.166165 9.291844 0.000000 45 H 11.664052 9.217092 2.261055 10.089259 0.000000 46 H 8.481981 7.961189 4.792168 7.392799 4.297024 47 H 13.211958 11.101087 4.708319 11.248241 2.453835 48 H 10.525187 10.105611 6.344592 8.925360 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740323 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5801286883 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1315 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1920. Iteration 1 A^-1*A deviation from orthogonality is 3.57D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000431 -0.000002432 -0.000001595 2 9 0.000000350 -0.000001771 -0.000000221 3 9 -0.000000159 0.000001085 0.000000225 4 8 -0.000000155 0.000001058 0.000000463 5 7 -0.000000101 -0.000000760 0.000002536 6 7 -0.000000071 -0.000000284 -0.000001084 7 7 0.000000091 0.000000331 0.000002730 8 7 0.000000073 -0.000001066 0.000004282 9 7 -0.000000321 0.000001781 -0.000000462 10 6 -0.000000032 0.000000019 0.000000147 11 6 0.000000094 -0.000000323 -0.000001191 12 6 0.000000209 -0.000001143 0.000001063 13 6 -0.000000038 0.000000338 0.000000159 14 6 -0.000000080 0.000000827 -0.000002136 15 6 0.000000315 -0.000000703 -0.000001369 16 6 0.000000010 -0.000000539 -0.000000228 17 6 -0.000000297 0.000001510 0.000000422 18 6 0.000000156 -0.000000886 -0.000001377 19 6 0.000000052 -0.000000357 -0.000000110 20 6 -0.000000352 0.000001787 0.000000471 21 6 0.000000014 -0.000001107 0.000002988 22 6 0.000000390 -0.000002159 -0.000001462 23 6 -0.000000149 0.000000839 0.000000294 24 6 0.000000134 -0.000000343 -0.000001095 25 6 -0.000000345 0.000000311 0.000004107 26 6 0.000000363 -0.000000988 -0.000001297 27 6 -0.000000078 0.000000920 -0.000000900 28 6 0.000000099 -0.000000413 -0.000001328 29 6 -0.000000077 0.000001397 -0.000000426 30 6 -0.000000003 0.000000810 -0.000000859 31 6 -0.000000513 0.000001218 -0.000000478 32 1 0.000000271 -0.000001011 -0.000001521 33 1 0.000000182 -0.000001100 0.000001087 34 1 0.000000299 -0.000001836 0.000000780 35 1 -0.000000224 0.000001539 -0.000001852 36 1 -0.000000131 0.000001191 -0.000002099 37 1 -0.000000004 0.000000543 -0.000003095 38 1 -0.000000305 0.000001259 0.000001358 39 1 -0.000000414 0.000002251 0.000000600 40 1 0.000000231 -0.000001087 -0.000000256 41 1 -0.000000516 0.000002717 0.000000641 42 1 0.000000382 -0.000002207 0.000002696 43 1 0.000000634 -0.000002900 -0.000001640 44 1 -0.000000313 0.000000933 0.000004710 45 1 0.000000400 -0.000001962 -0.000001598 46 1 -0.000000229 0.000001358 -0.000000534 47 1 0.000000184 -0.000000990 -0.000001314 48 1 -0.000000458 0.000002343 -0.000000233 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000353 RMS 0.000000063 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= -3.50D-11 DEPred=-6.10D-12 R= 5.74D+00 Trust test= 5.74D+00 RLast= 1.01D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 ITU= -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 219 218 217 216 215 214 213 212 211 210 RFO step: Lambda=-6.45391267D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.22481 0.77519 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002428 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 0.00000 -0.00000 1.79304 A8 1.79126 0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 -0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 -0.00000 0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 -0.00000 0.00000 1.90632 A27 2.14902 0.00000 -0.00000 0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 -0.00000 0.00000 1.98154 A37 2.10889 -0.00000 -0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 -0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 -0.00000 0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 0.00000 0.00000 -0.00000 0.00000 2.09365 A45 1.99994 -0.00000 -0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 -0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 -0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 -0.00000 0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 -0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 0.00000 0.00000 -0.00000 0.00000 2.25351 A60 2.06925 0.00000 -0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 -0.00000 0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 0.00000 2.10997 A73 2.07292 0.00000 -0.00000 0.00000 -0.00000 2.07292 A74 2.10030 0.00000 -0.00000 0.00000 -0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 -0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 -0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 -0.00000 0.00000 -0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 0.00000 2.09491 A83 2.09704 -0.00000 0.00000 -0.00000 0.00000 2.09704 A84 3.14099 -0.00000 -0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 -0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 -0.00000 0.00000 3.12111 D3 -0.00426 -0.00000 -0.00000 0.00000 -0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 D5 -2.79782 0.00000 -0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 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0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000162 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-2.744999D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720590 2.572123 2 9 0 -3.568667 -1.110791 1.745517 3 9 0 -7.012479 -1.111380 -1.421980 4 8 0 -0.870879 0.268624 -1.268139 5 7 0 -2.116376 2.042199 0.709453 6 7 0 1.546303 -1.023604 0.239130 7 7 0 -1.807977 2.736011 -0.408250 8 7 0 -3.470221 3.763714 0.716453 9 7 0 8.641675 0.969533 -1.663920 10 6 0 -1.557701 -0.217216 -0.142855 11 6 0 -0.888938 -1.569577 0.262738 12 6 0 -1.426307 0.804078 1.011944 13 6 0 -3.036611 -0.461809 -0.473751 14 6 0 -0.805619 -2.526565 -0.929587 15 6 0 0.475065 -1.390093 0.874460 16 6 0 -3.968622 -0.892780 0.471571 17 6 0 -3.517899 -0.263994 -1.770259 18 6 0 2.648260 -0.974214 1.063730 19 6 0 -5.305125 -1.117974 0.185333 20 6 0 -4.850773 -0.476836 -2.109090 21 6 0 -3.108918 2.666774 1.363140 22 6 0 2.400799 -1.320540 2.369778 23 6 0 -5.723945 -0.900681 -1.119197 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650074 3.756350 -0.359983 26 6 0 5.123701 -0.597706 1.256086 27 6 0 4.007699 -0.131758 -0.833824 28 6 0 6.332104 -0.203662 0.705806 29 6 0 5.211378 0.263994 -1.395392 30 6 0 6.383512 0.231329 -0.627069 31 6 0 7.628230 0.638176 -1.199046 32 1 0 -1.532965 -2.012618 1.028645 33 1 0 -0.366511 1.026405 1.160731 34 1 0 -1.844481 0.412604 1.939191 35 1 0 -0.148430 -2.116435 -1.697671 36 1 0 -1.795879 -2.689939 -1.362431 37 1 0 -0.407197 -3.492165 -0.607327 38 1 0 -1.058945 1.225543 -1.330613 39 1 0 -2.811908 0.059100 -2.526914 40 1 0 -5.991245 -1.450694 0.954952 41 1 0 -5.211345 -0.319947 -3.119398 42 1 0 -3.524127 2.297213 2.290471 43 1 0 3.083841 -1.358032 3.206304 44 1 0 -2.663328 4.517488 -1.128058 45 1 0 5.106109 -0.939002 2.285873 46 1 0 3.095985 -0.108487 -1.420077 47 1 0 7.239287 -0.232855 1.299869 48 1 0 5.250637 0.599917 -2.426221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082422 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332890 8.718929 3.128016 4.799538 7 N 5.939307 4.747275 6.551099 2.775889 1.351201 8 N 7.163233 4.982916 6.394296 4.786527 2.190105 9 N 9.353917 12.846962 15.793709 9.546549 11.068837 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385163 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025498 4.303884 16 C 5.228884 1.352935 3.591432 3.737842 3.478722 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255690 9.976344 4.400750 5.650311 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824601 6.104844 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144294 5.871078 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633723 11.135701 5.195173 6.600186 25 C 7.080886 5.382007 6.622175 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561801 7.725712 27 C 4.975189 8.063053 11.079256 4.914211 6.679228 28 C 6.080284 9.996456 13.543608 7.483481 8.741894 29 C 6.293189 9.425738 12.301017 6.083590 7.828688 30 C 6.768107 10.318736 13.486561 7.282758 8.792818 31 C 8.193123 11.708963 14.746559 8.507420 10.028509 32 H 2.769297 2.339076 6.069832 3.304185 4.108989 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942716 2.528821 5.192426 36 H 4.784361 3.910988 5.450533 3.101228 5.175766 37 H 3.818527 4.604531 7.068348 3.846454 5.940066 38 H 5.212964 4.606489 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935516 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871160 3.451586 6.129387 4.880430 2.132232 43 H 2.447697 6.815489 11.109344 6.189221 6.696125 44 H 8.014987 6.383932 7.119386 4.613603 3.130920 45 H 4.437184 8.693286 12.674306 7.057885 7.971006 46 H 4.904183 7.446018 10.158092 3.987645 6.027359 47 H 6.780323 10.852707 14.535925 8.521793 9.646393 48 H 7.116509 9.905051 12.422602 6.238900 8.135447 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950666 2.254814 0.000000 9 N 7.611734 10.672037 12.655894 0.000000 10 C 3.229707 2.975671 4.499327 10.380234 0.000000 11 C 2.495805 4.453419 5.942464 10.049461 1.562252 12 C 3.574083 2.427959 3.608926 10.418823 1.547212 13 C 4.671928 3.426351 4.411309 11.825718 1.535088 14 C 3.025942 5.382492 7.026889 10.100164 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521371 4.313999 4.689489 12.924709 2.578071 17 C 5.500981 3.711998 4.733756 12.222443 2.548138 18 C 1.377212 5.982519 7.746249 6.865803 4.440608 19 C 6.852289 5.237899 5.242121 14.222892 3.868109 20 C 6.836349 4.740659 5.279383 13.577050 3.844191 21 C 6.045938 2.198878 1.323639 12.252353 3.604399 22 C 2.314734 6.472004 7.940529 7.775839 4.816676 23 C 7.397071 5.391268 5.495949 14.497084 4.333354 24 C 2.453501 6.693208 8.587753 5.395767 5.548770 25 C 6.388777 1.323839 1.353296 11.703427 4.126700 26 C 3.743443 7.869679 9.652393 4.833095 6.836881 27 C 2.829328 6.498254 8.573060 4.834835 5.608780 28 C 4.877908 8.726037 10.574770 3.510855 7.935328 29 C 4.214540 7.507107 9.595733 3.512382 6.900785 30 C 5.071859 8.568653 10.553618 2.592162 7.968596 31 C 6.466815 9.698880 11.688188 1.163175 9.285933 32 H 3.329170 4.968880 6.100527 10.939215 2.143943 33 H 2.951397 2.731717 4.162122 9.440832 2.159829 34 H 4.055899 3.303034 3.920211 11.101894 2.194045 35 H 2.795997 5.287999 7.172060 9.316130 2.830288 36 H 4.063478 5.509223 6.983897 11.064591 2.767391 37 H 3.259822 6.386860 7.986381 10.144221 3.502097 38 H 3.782866 1.921800 4.055496 9.709720 1.934187 39 H 5.274206 3.558436 4.967592 11.522074 2.707974 40 H 7.583497 6.073430 5.796766 15.061153 4.731064 41 H 7.578961 5.317153 5.866988 13.988829 4.713754 42 H 6.398834 3.228127 2.151990 12.861053 4.013759 43 H 3.358569 7.331853 8.682590 7.747654 5.836286 44 H 7.091818 2.103190 2.149761 11.860784 4.960892 45 H 4.107132 8.280616 9.906162 5.634145 7.129239 46 H 2.447841 5.758802 7.916676 5.654756 4.826998 47 H 5.844701 9.673925 11.445807 3.492344 8.914522 48 H 4.843760 7.645857 9.794865 3.495262 7.227373 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446020 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844867 5.827482 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183568 6.530078 24 C 4.940441 5.564973 7.047593 5.331956 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702776 8.342751 6.607155 4.731102 27 C 5.219850 5.814729 7.061225 5.377016 4.120818 28 C 7.362437 7.829572 9.446206 7.682284 5.978375 29 C 6.582191 7.081371 8.330998 6.648943 5.506441 30 C 7.544770 8.000480 9.446834 7.705914 6.308196 31 C 8.919257 9.322051 10.745922 9.012103 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766334 1.089913 2.829852 4.236489 3.124686 35 H 2.165782 4.183823 3.546457 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781972 3.749278 39 H 3.759330 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621361 6.467095 41 H 5.628820 5.714711 3.427687 5.392111 7.030745 42 H 5.099803 2.874880 3.935835 6.405302 5.620930 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358560 6.879947 8.610872 6.914337 4.862317 46 H 4.565771 5.215230 6.215232 4.616297 3.711689 47 H 8.302441 8.732162 10.430352 8.657488 6.875672 48 H 7.044969 7.512938 8.580086 6.978040 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768874 4.309856 6.818470 4.531542 4.997271 22 C 6.660007 7.299807 1.373659 8.012122 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918211 7.803907 1.470274 9.269668 9.172502 25 C 4.903515 4.348007 7.244138 5.577248 5.081566 26 C 9.130875 9.162280 2.511288 10.496553 10.527542 27 C 8.118184 7.584789 2.481637 9.420192 8.956445 28 C 10.326408 10.156628 3.780551 11.684689 11.534947 29 C 9.439072 8.753260 3.761651 10.724056 10.114597 30 C 10.470784 9.979487 4.273669 11.794273 11.353724 31 C 11.816165 11.197159 5.702636 13.125252 12.561725 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619493 5.471715 5.749788 34 H 2.893080 4.125304 4.782721 4.170701 5.120300 35 H 4.560352 3.845793 4.092857 5.579797 4.996956 36 H 3.363652 3.002813 5.346058 4.145052 3.845478 37 H 4.539226 4.631411 4.297479 5.500436 5.576098 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698923 4.800974 7.092636 4.389426 5.367632 43 H 7.578421 8.339428 2.219835 8.919566 9.591038 44 H 5.790820 4.899519 7.948313 6.361015 5.539910 45 H 9.254435 9.554127 2.745158 10.622528 10.893520 46 H 7.355414 6.624973 2.668190 8.612495 7.985072 47 H 11.257834 11.186765 4.656491 12.624893 12.563840 48 H 9.778552 8.835375 4.629256 11.008882 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072188 8.852158 0.000000 24 C 7.805584 2.539338 9.806886 0.000000 25 C 2.089705 7.664055 5.631431 7.930223 0.000000 26 C 8.856880 3.029355 11.108789 1.403345 9.055444 27 C 7.956424 3.776030 9.766144 1.402929 7.724497 28 C 9.889610 4.412638 12.213303 2.425529 9.874063 29 C 9.089014 4.958489 11.000638 2.426025 8.664355 30 C 9.999928 5.220287 12.170216 2.803607 9.700660 31 C 11.223473 6.625640 13.440797 4.232593 10.773605 32 H 4.948961 4.213325 4.838795 5.688319 6.037980 33 H 3.201964 3.824651 6.133011 4.641708 3.870379 34 H 2.648003 4.605605 5.111624 6.043714 4.137127 35 H 6.404072 4.865816 5.735769 4.895354 6.522057 36 H 6.152006 5.780722 4.323229 6.395748 6.579453 37 H 7.008178 4.632920 5.936801 5.357816 7.591617 38 H 3.679109 5.669679 5.131057 5.619076 3.143056 39 H 4.692622 7.283771 3.373841 7.427695 4.288524 40 H 5.042615 8.511467 2.162420 9.983783 6.325013 41 H 5.782200 9.438060 2.144950 9.846251 5.548934 42 H 1.081164 6.942563 5.166387 8.195479 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470720 44 H 3.135245 8.483089 6.222861 8.493038 1.081409 45 H 9.018854 2.733370 11.352798 2.164892 9.444854 46 H 7.345012 4.039228 8.860545 2.146571 7.005567 47 H 10.746963 5.073336 13.203911 3.408825 10.792050 48 H 9.408151 5.900113 11.153544 3.409494 8.755207 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140472 8.076872 7.519647 8.393289 33 H 5.726191 4.945029 6.825794 6.182870 7.027887 34 H 7.074103 6.498766 8.292018 7.805555 8.620814 35 H 6.231099 4.685999 7.171662 5.872424 7.023137 36 H 7.688606 6.364373 8.747759 7.604503 8.716479 37 H 6.514678 5.552922 7.612933 6.804275 7.744581 38 H 6.945529 5.268771 7.798541 6.343952 7.541459 39 H 8.815689 7.029226 9.702189 8.105272 9.391210 40 H 11.151695 10.242959 12.388789 11.574240 12.588352 41 H 11.226539 9.500002 12.161288 10.580469 11.872503 42 H 9.177987 8.508204 10.291299 9.696835 10.532865 43 H 2.922751 4.322025 4.258670 5.322874 5.301758 44 H 9.617025 8.136625 10.323280 8.954031 10.023346 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344768 3.257870 0.000000 34 H 9.981566 2.609183 1.779648 0.000000 35 H 8.265165 3.059497 4.253876 4.743353 0.000000 36 H 9.995843 2.499027 4.713879 4.530877 1.776339 37 H 9.054167 2.476453 4.852335 4.878295 1.774386 38 H 8.708003 4.034412 2.593437 3.459705 3.483186 39 H 10.540163 4.309259 4.529279 4.583337 3.537614 40 H 13.946081 4.494157 6.149471 4.651479 6.451210 41 H 13.017697 5.796712 6.603376 6.120599 5.557138 42 H 11.802720 4.912389 3.586336 2.548796 6.839656 43 H 6.636522 5.146414 4.666352 5.387865 5.922139 44 H 10.998648 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841825 5.922697 7.089268 6.698145 46 H 4.598652 5.572175 4.465135 5.997035 3.825590 47 H 2.674798 8.955084 7.710595 9.129086 8.192160 48 H 2.675887 8.048521 6.678358 8.332623 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950463 6.147350 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778150 2.500402 4.299670 42 H 6.418896 7.185359 4.509750 5.359441 4.681569 43 H 6.816083 5.593357 6.664919 8.344933 9.350634 44 H 7.263223 8.337615 3.667693 4.675050 7.143750 45 H 8.000834 6.729471 7.468073 9.319556 11.188585 46 H 5.531506 4.937826 4.364755 6.013017 9.487889 47 H 9.734441 8.528143 8.826495 10.758998 13.290940 48 H 7.849089 7.215580 6.434484 8.081290 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483426 7.606892 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664049 9.217054 2.261049 10.089219 0.000000 46 H 8.481989 7.961246 4.792172 7.392875 4.297025 47 H 13.211955 11.101064 4.708317 11.248216 2.453834 48 H 10.525194 10.105666 6.344596 8.925437 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799544754 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3496. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3496. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1348 327. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000522 -0.000002372 -0.000001626 2 9 0.000000329 -0.000001751 -0.000000322 3 9 -0.000000196 0.000001085 0.000000225 4 8 -0.000000226 0.000001140 0.000000479 5 7 0.000000124 -0.000000679 0.000002192 6 7 0.000000087 -0.000000180 -0.000001163 7 7 -0.000000229 0.000000282 0.000003045 8 7 -0.000000079 -0.000000695 0.000004159 9 7 -0.000000291 0.000001788 -0.000000476 10 6 -0.000000029 0.000000094 0.000000159 11 6 0.000000088 -0.000000294 -0.000001246 12 6 0.000000123 -0.000000967 0.000001089 13 6 -0.000000052 0.000000317 0.000000154 14 6 -0.000000082 0.000000823 -0.000002122 15 6 0.000000136 -0.000000837 -0.000001273 16 6 0.000000134 -0.000000565 -0.000000104 17 6 -0.000000290 0.000001514 0.000000425 18 6 0.000000282 -0.000000936 -0.000001165 19 6 0.000000027 -0.000000360 -0.000000084 20 6 -0.000000319 0.000001792 0.000000450 21 6 0.000000197 -0.000001487 0.000003107 22 6 0.000000405 -0.000002135 -0.000001588 23 6 -0.000000169 0.000000839 0.000000228 24 6 0.000000080 -0.000000364 -0.000001105 25 6 -0.000000060 0.000000155 0.000003938 26 6 0.000000222 -0.000001028 -0.000001331 27 6 -0.000000130 0.000000881 -0.000000716 28 6 0.000000123 -0.000000480 -0.000001184 29 6 -0.000000239 0.000001436 -0.000000541 30 6 -0.000000068 0.000000769 -0.000000783 31 6 -0.000000274 0.000001311 -0.000000583 32 1 0.000000239 -0.000001020 -0.000001519 33 1 0.000000150 -0.000001118 0.000001092 34 1 0.000000319 -0.000001872 0.000000774 35 1 -0.000000217 0.000001549 -0.000001857 36 1 -0.000000144 0.000001189 -0.000002106 37 1 0.000000009 0.000000527 -0.000003086 38 1 -0.000000256 0.000001169 0.000001388 39 1 -0.000000431 0.000002235 0.000000610 40 1 0.000000211 -0.000001087 -0.000000250 41 1 -0.000000514 0.000002711 0.000000659 42 1 0.000000294 -0.000002246 0.000002828 43 1 0.000000568 -0.000002894 -0.000001711 44 1 -0.000000344 0.000000968 0.000004712 45 1 0.000000415 -0.000001989 -0.000001647 46 1 -0.000000235 0.000001401 -0.000000539 47 1 0.000000222 -0.000001015 -0.000001344 48 1 -0.000000432 0.000002397 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004712 RMS 0.000001282 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 0.000000018 Search for a local minimum. Step number 220 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 220 DE= 4.23D-11 DEPred=-2.74D-11 R=-1.54D+00 Trust test=-1.54D+00 RLast= 7.79D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 ITU= 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 220 219 218 217 216 215 214 213 212 211 RFO step: Lambda=-4.21338010D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80636 0.19364 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000526 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 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0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.118485D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572126 2 9 0 -3.568668 -1.110791 1.745516 3 9 0 -7.012476 -1.111384 -1.421985 4 8 0 -0.870879 0.268627 -1.268136 5 7 0 -2.116380 2.042200 0.709454 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807980 2.736012 -0.408248 8 7 0 -3.470228 3.763712 0.716452 9 7 0 8.641677 0.969525 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888937 -1.569575 0.262741 12 6 0 -1.426309 0.804079 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526563 -0.929584 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263994 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850770 -0.476837 -2.109092 21 6 0 -3.108925 2.666773 1.363139 22 6 0 2.400800 -1.320534 2.369780 23 6 0 -5.723943 -0.900683 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756350 -0.359983 26 6 0 5.123704 -0.597714 1.256083 27 6 0 4.007699 -0.131752 -0.833823 28 6 0 6.332107 -0.203672 0.705802 29 6 0 5.211378 0.263998 -1.395392 30 6 0 6.383514 0.231325 -0.627071 31 6 0 7.628232 0.638170 -1.199049 32 1 0 -1.532964 -2.012615 1.028648 33 1 0 -0.366514 1.026408 1.160734 34 1 0 -1.844484 0.412606 1.939193 35 1 0 -0.148430 -2.116432 -1.697669 36 1 0 -1.795878 -2.689939 -1.362427 37 1 0 -0.407194 -3.492162 -0.607324 38 1 0 -1.058945 1.225546 -1.330611 39 1 0 -2.811905 0.059101 -2.526914 40 1 0 -5.991245 -1.450697 0.954949 41 1 0 -5.211341 -0.319948 -3.119400 42 1 0 -3.524135 2.297211 2.290469 43 1 0 3.083842 -1.358023 3.206306 44 1 0 -2.663332 4.517488 -1.128058 45 1 0 5.106112 -0.939015 2.285868 46 1 0 3.095983 -0.108475 -1.420074 47 1 0 7.239292 -0.232871 1.299862 48 1 0 5.250636 0.599926 -2.426219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799541 7 N 5.939304 4.747275 6.551099 2.775889 1.351201 8 N 7.163231 4.982915 6.394293 4.786526 2.190105 9 N 9.353916 12.846965 15.793708 9.546550 11.068845 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824600 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633725 11.135700 5.195173 6.600191 25 C 7.080884 5.382007 6.622174 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561802 7.725721 27 C 4.975189 8.063055 11.079254 4.914209 6.679230 28 C 6.080284 9.996460 13.543608 7.483482 8.741903 29 C 6.293189 9.425739 12.301016 6.083589 7.828691 30 C 6.768107 10.318739 13.486560 7.282758 8.792824 31 C 8.193123 11.708967 14.746558 8.507421 10.028516 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308909 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528821 5.192426 36 H 4.784362 3.910986 5.450530 3.101229 5.175766 37 H 3.818529 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396415 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871160 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696125 44 H 8.014985 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693291 12.674308 7.057887 7.971017 46 H 4.904183 7.446018 10.158090 3.987641 6.027356 47 H 6.780323 10.852712 14.535925 8.521794 9.646404 48 H 7.116508 9.905052 12.422599 6.238898 8.135448 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672044 12.655904 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418829 1.547212 13 C 4.671928 3.426352 4.411307 11.825718 1.535088 14 C 3.025941 5.382492 7.026887 10.100161 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689487 12.924711 2.578071 17 C 5.500980 3.711998 4.733753 12.222442 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852290 5.237899 5.242119 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252363 3.604398 22 C 2.314734 6.472004 7.940530 7.775839 4.816676 23 C 7.397071 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693211 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703436 4.126699 26 C 3.743443 7.869687 9.652405 4.833095 6.836883 27 C 2.829328 6.498254 8.573062 4.834835 5.608780 28 C 4.877908 8.726045 10.574782 3.510855 7.935330 29 C 4.214541 7.507109 9.595737 3.512382 6.900786 30 C 5.071859 8.568658 10.553627 2.592162 7.968597 31 C 6.466815 9.698886 11.688198 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143944 33 H 2.951401 2.731716 4.162122 9.440839 2.159829 34 H 4.055902 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.287999 7.172058 9.316128 2.830287 36 H 4.063477 5.509224 6.983895 11.064588 2.767392 37 H 3.259820 6.386861 7.986380 10.144216 3.502097 38 H 3.782866 1.921800 4.055495 9.709722 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073430 5.796764 15.061154 4.731064 41 H 7.578959 5.317153 5.866985 13.988826 4.713754 42 H 6.398838 3.228127 2.151990 12.861063 4.013758 43 H 3.358569 7.331851 8.682591 7.747654 5.836286 44 H 7.091821 2.103190 2.149761 11.860794 4.960892 45 H 4.107131 8.280625 9.906176 5.634145 7.129242 46 H 2.447842 5.758798 7.916673 5.654755 4.826996 47 H 5.844700 9.673935 11.445823 3.492344 8.914525 48 H 4.843760 7.645857 9.794866 3.495262 7.227373 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702783 8.342753 6.607152 4.731102 27 C 5.219850 5.814730 7.061224 5.377017 4.120819 28 C 7.362437 7.829579 9.446208 7.682280 5.978374 29 C 6.582191 7.081374 8.330998 6.648943 5.506441 30 C 7.544770 8.000485 9.446835 7.705912 6.308196 31 C 8.919256 9.322056 10.745923 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358559 6.879956 8.610874 6.914332 4.862317 46 H 4.565772 5.215228 6.215230 4.616300 3.711689 47 H 8.302440 8.732171 10.430354 8.657484 6.875672 48 H 7.044970 7.512939 8.580085 6.978041 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997269 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081565 26 C 9.130877 9.162280 2.511288 10.496555 10.527542 27 C 8.118184 7.584787 2.481637 9.420191 8.956443 28 C 10.326411 10.156628 3.780551 11.684691 11.534946 29 C 9.439072 8.753259 3.761651 10.724056 10.114595 30 C 10.470785 9.979487 4.273669 11.794274 11.353722 31 C 11.816167 11.197158 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125304 4.782724 4.170701 5.120301 35 H 4.560350 3.845790 4.092857 5.579795 4.996953 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539909 45 H 9.254438 9.554128 2.745158 10.622530 10.893521 46 H 7.355413 6.624970 2.668191 8.612493 7.985069 47 H 11.257837 11.186765 4.656491 12.624895 12.563840 48 H 9.778551 8.835372 4.629256 11.008881 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631430 7.930227 0.000000 26 C 8.856891 3.029356 11.108790 1.403345 9.055454 27 C 7.956426 3.776029 9.766143 1.402929 7.724498 28 C 9.889622 4.412638 12.213304 2.425529 9.874074 29 C 9.089018 4.958488 11.000637 2.426025 8.664358 30 C 9.999937 5.220287 12.170215 2.803607 9.700667 31 C 11.223483 6.625640 13.440796 4.232593 10.773614 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648002 4.605607 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735766 4.895353 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669678 5.131057 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042613 8.511470 2.162420 9.983784 6.325012 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166384 8.195485 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470719 44 H 3.135245 8.483089 6.222861 8.493043 1.081409 45 H 9.018867 2.733370 11.352800 2.164892 9.444866 46 H 7.345009 4.039227 8.860543 2.146571 7.005562 47 H 10.746977 5.073336 13.203912 3.408825 10.792063 48 H 9.408153 5.900113 11.153542 3.409494 8.755206 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726200 4.945031 6.825803 6.182874 7.027893 34 H 7.074110 6.498769 8.292026 7.805558 8.620819 35 H 6.231095 4.686000 7.171658 5.872424 7.023135 36 H 7.688603 6.364373 8.747756 7.604503 8.716477 37 H 6.514672 5.552922 7.612927 6.804274 7.744576 38 H 6.945532 5.268770 7.798544 6.343952 7.541461 39 H 8.815689 7.029224 9.702189 8.105270 9.391209 40 H 11.151698 10.242959 12.388792 11.574241 12.588354 41 H 11.226538 9.499999 12.161286 10.580466 11.872501 42 H 9.177999 8.508207 10.291311 9.696840 10.532874 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617035 8.136625 10.323290 8.954033 10.023353 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344775 3.257870 0.000000 34 H 9.981572 2.609183 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499026 4.713879 4.530877 1.776339 37 H 9.054162 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483186 39 H 10.540161 4.309260 4.529279 4.583337 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017694 5.796713 6.603376 6.120599 5.557135 42 H 11.802730 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146414 4.666351 5.387866 5.922139 44 H 10.998656 6.969316 4.764618 5.189277 7.117450 45 H 4.581839 6.841824 5.922707 7.089278 6.698141 46 H 4.598652 5.572176 4.465134 5.997034 3.825594 47 H 2.674798 8.955083 7.710605 9.129095 8.192156 48 H 2.675887 8.048522 6.678360 8.332625 6.087634 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000829 6.729463 7.468077 9.319555 11.188588 46 H 5.531508 4.937829 4.364750 6.013013 9.487888 47 H 9.734437 8.528135 8.826500 10.758997 13.290943 48 H 7.849090 7.215581 6.434483 8.081287 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818813 4.166165 9.291843 0.000000 45 H 11.664048 9.217069 2.261051 10.089231 0.000000 46 H 8.481985 7.961245 4.792171 7.392870 4.297025 47 H 13.211954 11.101080 4.708318 11.248230 2.453834 48 H 10.525190 10.105668 6.344596 8.925436 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799029211 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 6. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 6. Iteration 1 A^-1*A deviation from orthogonality is 3.32D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.96D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000602 -0.000002351 -0.000001713 2 9 0.000000332 -0.000001739 -0.000000370 3 9 -0.000000217 0.000001088 0.000000236 4 8 -0.000000254 0.000001200 0.000000467 5 7 0.000000223 -0.000000548 0.000001906 6 7 0.000000197 -0.000000122 -0.000001297 7 7 -0.000000418 0.000000197 0.000003304 8 7 -0.000000261 -0.000000411 0.000004166 9 7 -0.000000214 0.000001829 -0.000000506 10 6 -0.000000040 0.000000115 0.000000199 11 6 0.000000050 -0.000000257 -0.000001285 12 6 0.000000047 -0.000000835 0.000001115 13 6 -0.000000082 0.000000298 0.000000091 14 6 -0.000000081 0.000000786 -0.000002134 15 6 -0.000000023 -0.000000920 -0.000001098 16 6 0.000000177 -0.000000580 -0.000000062 17 6 -0.000000259 0.000001510 0.000000476 18 6 0.000000328 -0.000000950 -0.000000959 19 6 0.000000053 -0.000000358 -0.000000030 20 6 -0.000000312 0.000001792 0.000000449 21 6 0.000000396 -0.000001793 0.000003193 22 6 0.000000398 -0.000002150 -0.000001623 23 6 -0.000000185 0.000000849 0.000000152 24 6 0.000000068 -0.000000369 -0.000001118 25 6 0.000000178 -0.000000019 0.000003790 26 6 0.000000253 -0.000001010 -0.000001325 27 6 -0.000000106 0.000000865 -0.000000739 28 6 0.000000136 -0.000000416 -0.000001281 29 6 -0.000000112 0.000001418 -0.000000497 30 6 0.000000027 0.000000800 -0.000000820 31 6 -0.000000556 0.000001207 -0.000000457 32 1 0.000000237 -0.000001020 -0.000001521 33 1 0.000000124 -0.000001139 0.000001093 34 1 0.000000336 -0.000001887 0.000000761 35 1 -0.000000209 0.000001559 -0.000001858 36 1 -0.000000143 0.000001193 -0.000002106 37 1 0.000000009 0.000000522 -0.000003077 38 1 -0.000000227 0.000001129 0.000001383 39 1 -0.000000444 0.000002222 0.000000621 40 1 0.000000194 -0.000001089 -0.000000249 41 1 -0.000000519 0.000002710 0.000000663 42 1 0.000000242 -0.000002233 0.000002891 43 1 0.000000533 -0.000002893 -0.000001765 44 1 -0.000000373 0.000001006 0.000004710 45 1 0.000000403 -0.000001961 -0.000001649 46 1 -0.000000248 0.000001375 -0.000000552 47 1 0.000000184 -0.000000987 -0.000001345 48 1 -0.000000444 0.000002366 -0.000000227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000392 RMS 0.000000059 Search for a local minimum. Step number 221 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 221 DE= -2.91D-11 DEPred=-1.12D-12 R= 2.60D+01 Trust test= 2.60D+01 RLast= 1.84D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 ITU= -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 221 220 219 218 217 216 215 214 213 212 RFO step: Lambda=-3.54290288D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.26548 0.73452 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 -0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 -0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90757 0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 -0.00000 -0.00000 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1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 -0.00000 0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 -0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 0.00000 -0.00000 0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 -0.00000 0.00000 -0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 -0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 0.00000 -0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 -0.00000 0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 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0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 0.00000 -0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 0.00000 0.00000 0.00000 0.00000 1.09986 D12 -3.12375 0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 D14 -2.07793 0.00000 0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 -0.00000 0.00000 -3.13929 D18 -3.11303 -0.00000 -0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 -0.00000 -0.00000 -0.00000 -0.00000 0.03548 D20 -0.00695 -0.00000 -0.00000 -0.00000 -0.00000 -0.00695 D21 -3.11994 -0.00000 -0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 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0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 0.00000 0.00000 0.00000 1.93530 D64 -1.23683 -0.00000 0.00000 0.00000 0.00000 -1.23683 D65 -2.16756 -0.00000 0.00000 0.00000 0.00000 -2.16755 D66 0.94350 0.00000 0.00000 0.00000 0.00001 0.94350 D67 -0.10284 -0.00000 0.00000 0.00000 0.00000 -0.10284 D68 3.00821 0.00000 0.00000 0.00000 0.00000 3.00822 D69 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 -0.00000 0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 -0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D75 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 -0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 0.00000 -0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 0.00000 -0.00000 0.00000 -0.00000 -3.13584 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D89 -3.05096 -0.00000 -0.00001 0.00000 -0.00001 -3.05097 D90 0.09123 -0.00000 -0.00001 0.00000 -0.00001 0.09123 D91 0.09488 -0.00000 -0.00001 0.00000 -0.00001 0.09488 D92 -3.04611 -0.00000 -0.00001 0.00000 -0.00001 -3.04612 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 0.00000 -0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D102 0.01185 0.00000 -0.00000 0.00000 -0.00000 0.01185 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00000 0.00000 -0.00000 -3.13034 D105 3.13762 -0.00000 -0.00000 -0.00000 -0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 -0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 -0.00000 -0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000032 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-3.354538D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720595 2.572122 2 9 0 -3.568666 -1.110789 1.745518 3 9 0 -7.012480 -1.111378 -1.421976 4 8 0 -0.870880 0.268621 -1.268141 5 7 0 -2.116373 2.042199 0.709450 6 7 0 1.546302 -1.023605 0.239130 7 7 0 -1.807974 2.736009 -0.408254 8 7 0 -3.470215 3.763716 0.716450 9 7 0 8.641672 0.969541 -1.663916 10 6 0 -1.557701 -0.217217 -0.142856 11 6 0 -0.888939 -1.569579 0.262738 12 6 0 -1.426305 0.804077 1.011942 13 6 0 -3.036611 -0.461810 -0.473751 14 6 0 -0.805620 -2.526568 -0.929587 15 6 0 0.475065 -1.390095 0.874460 16 6 0 -3.968622 -0.892779 0.471572 17 6 0 -3.517900 -0.263996 -1.770259 18 6 0 2.648259 -0.974216 1.063730 19 6 0 -5.305126 -1.117972 0.185336 20 6 0 -4.850774 -0.476837 -2.109088 21 6 0 -3.108913 2.666776 1.363137 22 6 0 2.400799 -1.320545 2.369778 23 6 0 -5.723946 -0.900680 -1.119194 24 6 0 3.942809 -0.566296 0.498534 25 6 0 -2.650069 3.756350 -0.359988 26 6 0 5.123701 -0.597710 1.256085 27 6 0 4.007697 -0.131752 -0.833822 28 6 0 6.332103 -0.203663 0.705807 29 6 0 5.211375 0.264002 -1.395389 30 6 0 6.383510 0.231333 -0.627067 31 6 0 7.628227 0.638183 -1.199043 32 1 0 -1.532966 -2.012618 1.028645 33 1 0 -0.366509 1.026403 1.160728 34 1 0 -1.844479 0.412605 1.939190 35 1 0 -0.148431 -2.116438 -1.697671 36 1 0 -1.795880 -2.689941 -1.362431 37 1 0 -0.407199 -3.492167 -0.607326 38 1 0 -1.058944 1.225540 -1.330616 39 1 0 -2.811910 0.059098 -2.526915 40 1 0 -5.991245 -1.450692 0.954956 41 1 0 -5.211347 -0.319948 -3.119396 42 1 0 -3.524122 2.297218 2.290469 43 1 0 3.083841 -1.358037 3.206303 44 1 0 -2.663322 4.517486 -1.128064 45 1 0 5.106109 -0.939011 2.285871 46 1 0 3.095982 -0.108479 -1.420074 47 1 0 7.239287 -0.232859 1.299868 48 1 0 5.250633 0.599930 -2.426216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617833 4.273519 6.296612 0.000000 5 N 5.082425 3.622696 6.201604 2.933888 0.000000 6 N 2.562503 5.332888 8.718929 3.128016 4.799535 7 N 5.939309 4.747275 6.551100 2.775888 1.351201 8 N 7.163236 4.982918 6.394298 4.786526 2.190105 9 N 9.353916 12.846959 15.793709 9.546547 11.068829 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678913 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918367 14 C 3.914631 4.098175 6.385164 2.816373 5.027737 15 C 1.750889 4.145903 7.836749 3.025499 4.303884 16 C 5.228883 1.352935 3.591432 3.737841 3.478722 17 C 6.258853 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255689 9.976344 4.400751 5.650309 19 C 6.534257 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965240 3.824603 6.104846 4.205184 1.342587 22 C 1.712817 6.005681 10.150417 5.144296 5.871079 23 C 7.495345 3.591094 1.340295 4.994167 5.001906 24 C 3.980068 7.633720 11.135701 5.195173 6.600182 25 C 7.080889 5.382008 6.622176 4.019267 2.089699 26 C 4.705557 8.721240 12.438760 6.561802 7.725710 27 C 4.975188 8.063050 11.079256 4.914209 6.679220 28 C 6.080284 9.996454 13.543608 7.483481 8.741891 29 C 6.293189 9.425734 12.301017 6.083588 7.828680 30 C 6.768107 10.318733 13.486561 7.282757 8.792811 31 C 8.193123 11.708960 14.746558 8.507419 10.028501 32 H 2.769297 2.339076 6.069831 3.304185 4.108989 33 H 3.283212 3.894018 7.443749 2.593845 2.073045 34 H 3.416212 2.308908 6.350448 3.354937 2.059554 35 H 4.380738 4.956298 6.942717 2.528821 5.192426 36 H 4.784360 3.910989 5.450534 3.101227 5.175766 37 H 3.818525 4.604531 7.068349 3.846454 5.940066 38 H 5.212967 4.606489 6.396415 0.977224 2.438638 39 H 6.468250 4.493885 4.498411 2.322931 3.858824 40 H 6.935515 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871163 3.451589 6.129390 4.880431 2.132232 43 H 2.447697 6.815487 11.109343 6.189223 6.696126 44 H 8.014990 6.383933 7.119387 4.613603 3.130920 45 H 4.437184 8.693285 12.674306 7.057887 7.971007 46 H 4.904183 7.446015 10.158092 3.987641 6.027349 47 H 6.780323 10.852705 14.535925 8.521793 9.646391 48 H 7.116508 9.905047 12.422602 6.238896 8.135436 6 7 8 9 10 6 N 0.000000 7 N 5.079859 0.000000 8 N 6.950663 2.254814 0.000000 9 N 7.611734 10.672028 12.655882 0.000000 10 C 3.229707 2.975671 4.499328 10.380232 0.000000 11 C 2.495805 4.453419 5.942464 10.049461 1.562252 12 C 3.574080 2.427959 3.608926 10.418817 1.547212 13 C 4.671927 3.426351 4.411310 11.825716 1.535088 14 C 3.025943 5.382491 7.026889 10.100166 2.552973 15 C 1.298271 4.886957 6.492455 8.871567 2.557872 16 C 5.521370 4.314000 4.689491 12.924707 2.578071 17 C 5.500981 3.711998 4.733757 12.222443 2.548138 18 C 1.377212 5.982518 7.746246 6.865803 4.440607 19 C 6.852289 5.237899 5.242124 14.222890 3.868109 20 C 6.836349 4.740659 5.279384 13.577050 3.844191 21 C 6.045935 2.198878 1.323639 12.252343 3.604399 22 C 2.314734 6.472005 7.940529 7.775839 4.816677 23 C 7.397071 5.391269 5.495952 14.497083 4.333354 24 C 2.453501 6.693204 8.587748 5.395767 5.548769 25 C 6.388774 1.323839 1.353296 11.703416 4.126699 26 C 3.743443 7.869677 9.652390 4.833095 6.836881 27 C 2.829328 6.498245 8.573050 4.834835 5.608778 28 C 4.877908 8.726033 10.574765 3.510855 7.935327 29 C 4.214540 7.507098 9.595722 3.512382 6.900783 30 C 5.071859 8.568646 10.553609 2.592162 7.968594 31 C 6.466815 9.698872 11.688178 1.163175 9.285931 32 H 3.329170 4.968880 6.100528 10.939215 2.143943 33 H 2.951393 2.731717 4.162121 9.440825 2.159829 34 H 4.055897 3.303033 3.920211 11.101888 2.194045 35 H 2.795998 5.287997 7.172060 9.316132 2.830288 36 H 4.063478 5.509222 6.983898 11.064592 2.767391 37 H 3.259824 6.386860 7.986382 10.144225 3.502097 38 H 3.782865 1.921799 4.055495 9.709716 1.934187 39 H 5.274207 3.558435 4.967593 11.522075 2.707974 40 H 7.583497 6.073431 5.796769 15.061151 4.731064 41 H 7.578961 5.317153 5.866989 13.988829 4.713754 42 H 6.398832 3.228127 2.151990 12.861043 4.013760 43 H 3.358569 7.331854 8.682590 7.747654 5.836287 44 H 7.091815 2.103190 2.149762 11.860773 4.960892 45 H 4.107132 8.280617 9.906163 5.634145 7.129240 46 H 2.447841 5.758791 7.916664 5.654755 4.826994 47 H 5.844701 9.673923 11.445804 3.492344 8.914521 48 H 4.843760 7.645845 9.794850 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630761 4.920000 18 C 3.675298 4.446019 5.911358 4.279298 2.220710 19 C 4.439892 4.407131 2.451755 4.844868 5.827482 20 C 4.745080 4.807136 2.442487 4.685712 6.172533 21 C 4.907736 2.534592 3.628696 6.126382 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183569 6.530078 24 C 4.940442 5.564970 7.047592 5.331957 3.584022 25 C 5.644013 3.477887 4.237361 6.572783 6.146236 26 C 6.171151 6.702775 8.342751 6.607155 4.731102 27 C 5.219850 5.814723 7.061223 5.377019 4.120818 28 C 7.362437 7.829569 9.446206 7.682284 5.978375 29 C 6.582191 7.081365 8.330997 6.648946 5.506441 30 C 7.544770 8.000475 9.446833 7.705916 6.308196 31 C 8.919257 9.322045 10.745921 9.012105 7.718877 32 H 1.094381 2.818764 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145580 2.574812 34 H 2.766334 1.089913 2.829852 4.236489 3.124686 35 H 2.165782 4.183823 3.546457 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737250 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641747 4.947091 40 H 5.150420 5.091749 3.427674 5.621362 6.467095 41 H 5.628820 5.714711 3.427687 5.392111 7.030745 42 H 5.099804 2.874880 3.935837 6.405304 5.620930 43 H 4.948970 5.461811 7.197635 5.796460 3.499176 44 H 6.491158 4.460857 5.035957 7.287602 6.982771 45 H 6.358560 6.879948 8.610873 6.914336 4.862317 46 H 4.565771 5.215222 6.215229 4.616301 3.711689 47 H 8.302441 8.732160 10.430351 8.657488 6.875672 48 H 7.044969 7.512930 8.580084 6.978044 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643824 6.823300 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768876 4.309857 6.818468 4.531544 4.997273 22 C 6.660006 7.299807 1.373659 8.012122 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918210 7.803908 1.470274 9.269667 9.172502 25 C 4.903516 4.348007 7.244136 5.577250 5.081567 26 C 9.130874 9.162281 2.511288 10.496552 10.527543 27 C 8.118182 7.584788 2.481637 9.420190 8.956445 28 C 10.326407 10.156628 3.780551 11.684689 11.534947 29 C 9.439070 8.753260 3.761651 10.724054 10.114597 30 C 10.470782 9.979487 4.273669 11.794271 11.353724 31 C 11.816163 11.197159 5.702636 13.125251 12.561725 32 H 2.738026 3.851169 4.308382 3.967461 4.817867 33 H 4.139253 4.493003 3.619491 5.471715 5.749788 34 H 2.893080 4.125304 4.782719 4.170701 5.120300 35 H 4.560353 3.845794 4.092858 5.579798 4.996958 36 H 3.363653 3.002813 5.346059 4.145054 3.845478 37 H 4.539226 4.631411 4.297480 5.500436 5.576098 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616186 3.867548 2.149133 40 H 2.153121 3.866843 8.653317 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698925 4.800975 7.092634 4.389429 5.367633 43 H 7.578420 8.339429 2.219835 8.919565 9.591038 44 H 5.790821 4.899519 7.948311 6.361017 5.539911 45 H 9.254435 9.554128 2.745158 10.622527 10.893521 46 H 7.355412 6.624972 2.668190 8.612493 7.985072 47 H 11.257833 11.186765 4.656491 12.624892 12.563841 48 H 9.778549 8.835374 4.629256 11.008880 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072190 8.852157 0.000000 24 C 7.805580 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631433 7.930218 0.000000 26 C 8.856877 3.029356 11.108789 1.403345 9.055442 27 C 7.956415 3.776029 9.766144 1.402929 7.724488 28 C 9.889605 4.412638 12.213303 2.425529 9.874059 29 C 9.089004 4.958489 11.000637 2.426025 8.664344 30 C 9.999920 5.220287 12.170215 2.803607 9.700651 31 C 11.223464 6.625640 13.440796 4.232593 10.773596 32 H 4.948962 4.213325 4.838794 5.688320 6.037981 33 H 3.201964 3.824651 6.133011 4.641704 3.870379 34 H 2.648002 4.605605 5.111623 6.043711 4.137127 35 H 6.404072 4.865815 5.735771 4.895355 6.522057 36 H 6.152008 5.780722 4.323230 6.395749 6.579452 37 H 7.008179 4.632919 5.936802 5.357818 7.591616 38 H 3.679109 5.669681 5.131058 5.619074 3.143055 39 H 4.692622 7.283772 3.373841 7.427696 4.288524 40 H 5.042618 8.511466 2.162420 9.983782 6.325015 41 H 5.782202 9.438060 2.144950 9.846252 5.548935 42 H 1.081164 6.942563 5.166390 8.195474 3.149278 43 H 7.612265 1.080614 9.823248 2.949016 8.470721 44 H 3.135245 8.483090 6.222863 8.493034 1.081409 45 H 9.018854 2.733370 11.352798 2.164892 9.444855 46 H 7.345000 4.039227 8.860544 2.146571 7.005554 47 H 10.746959 5.073336 13.203911 3.408825 10.792047 48 H 9.408139 5.900113 11.153543 3.409494 8.755192 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140472 8.076872 7.519647 8.393289 33 H 5.726190 4.945022 6.825791 6.182863 7.027881 34 H 7.074101 6.498761 8.292016 7.805548 8.620809 35 H 6.231098 4.686002 7.171662 5.872427 7.023139 36 H 7.688606 6.364375 8.747760 7.604505 8.716481 37 H 6.514679 5.552927 7.612934 6.804280 7.744584 38 H 6.945529 5.268767 7.798540 6.343947 7.541456 39 H 8.815691 7.029227 9.702191 8.105272 9.391211 40 H 11.151694 10.242957 12.388788 11.574239 12.588351 41 H 11.226540 9.500003 12.161289 10.580470 11.872504 42 H 9.177984 8.508195 10.291294 9.696826 10.532857 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617023 8.136615 10.323275 8.954019 10.023337 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344762 3.257870 0.000000 34 H 9.981561 2.609184 1.779648 0.000000 35 H 8.265167 3.059497 4.253875 4.743353 0.000000 36 H 9.995845 2.499027 4.713878 4.530878 1.776339 37 H 9.054170 2.476453 4.852335 4.878295 1.774386 38 H 8.707999 4.034412 2.593438 3.459705 3.483186 39 H 10.540163 4.309259 4.529280 4.583337 3.537615 40 H 13.946079 4.494156 6.149471 4.651479 6.451211 41 H 13.017698 5.796711 6.603376 6.120598 5.557139 42 H 11.802711 4.912391 3.586335 2.548796 6.839657 43 H 6.636521 5.146414 4.666353 5.387865 5.922138 44 H 10.998638 6.969316 4.764618 5.189277 7.117449 45 H 4.581838 6.841825 5.922698 7.089269 6.698144 46 H 4.598652 5.572176 4.465125 5.997028 3.825595 47 H 2.674798 8.955084 7.710593 9.129084 8.192160 48 H 2.675887 8.048522 6.678349 8.332616 6.087637 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817124 0.000000 39 H 3.153657 4.698823 2.421695 0.000000 40 H 4.950465 6.147350 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778150 2.500402 4.299670 42 H 6.418898 7.185360 4.509751 5.359441 4.681572 43 H 6.816082 5.593356 6.664921 8.344934 9.350633 44 H 7.263222 8.337614 3.667692 4.675050 7.143752 45 H 8.000833 6.729470 7.468075 9.319557 11.188584 46 H 5.531509 4.937832 4.364748 6.013016 9.487887 47 H 9.734441 8.528143 8.826495 10.758999 13.290939 48 H 7.849092 7.215586 6.434477 8.081290 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242029 0.000000 43 H 10.483427 7.606892 0.000000 44 H 5.818815 4.166165 9.291846 0.000000 45 H 11.664050 9.217054 2.261050 10.089221 0.000000 46 H 8.481989 7.961236 4.792172 7.392862 4.297025 47 H 13.211956 11.101061 4.708318 11.248214 2.453834 48 H 10.525194 10.105654 6.344596 8.925421 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800321494 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1906. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 1278 579. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2078. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.24D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000428 -0.000002389 -0.000001585 2 9 0.000000328 -0.000001759 -0.000000305 3 9 -0.000000190 0.000001083 0.000000221 4 8 -0.000000197 0.000001089 0.000000487 5 7 -0.000000019 -0.000000793 0.000002498 6 7 -0.000000029 -0.000000234 -0.000001060 7 7 -0.000000044 0.000000342 0.000002785 8 7 0.000000106 -0.000000987 0.000004184 9 7 -0.000000367 0.000001759 -0.000000442 10 6 -0.000000011 0.000000039 0.000000118 11 6 0.000000122 -0.000000320 -0.000001196 12 6 0.000000191 -0.000001086 0.000001043 13 6 -0.000000060 0.000000338 0.000000198 14 6 -0.000000078 0.000000833 -0.000002124 15 6 0.000000315 -0.000000753 -0.000001383 16 6 0.000000070 -0.000000554 -0.000000140 17 6 -0.000000304 0.000001514 0.000000412 18 6 0.000000174 -0.000000902 -0.000001389 19 6 0.000000062 -0.000000354 -0.000000088 20 6 -0.000000341 0.000001787 0.000000454 21 6 0.000000035 -0.000001202 0.000003022 22 6 0.000000423 -0.000002151 -0.000001506 23 6 -0.000000152 0.000000835 0.000000257 24 6 0.000000112 -0.000000356 -0.000001104 25 6 -0.000000305 0.000000361 0.000004060 26 6 0.000000234 -0.000001023 -0.000001323 27 6 -0.000000147 0.000000884 -0.000000736 28 6 0.000000102 -0.000000502 -0.000001123 29 6 -0.000000299 0.000001423 -0.000000553 30 6 -0.000000152 0.000000742 -0.000000761 31 6 -0.000000056 0.000001385 -0.000000680 32 1 0.000000242 -0.000001019 -0.000001523 33 1 0.000000192 -0.000001093 0.000001095 34 1 0.000000302 -0.000001863 0.000000775 35 1 -0.000000226 0.000001543 -0.000001847 36 1 -0.000000144 0.000001186 -0.000002109 37 1 0.000000002 0.000000537 -0.000003090 38 1 -0.000000284 0.000001208 0.000001405 39 1 -0.000000414 0.000002246 0.000000600 40 1 0.000000220 -0.000001086 -0.000000258 41 1 -0.000000513 0.000002713 0.000000654 42 1 0.000000356 -0.000002236 0.000002734 43 1 0.000000617 -0.000002898 -0.000001649 44 1 -0.000000314 0.000000922 0.000004725 45 1 0.000000413 -0.000001983 -0.000001630 46 1 -0.000000225 0.000001390 -0.000000529 47 1 0.000000245 -0.000001004 -0.000001336 48 1 -0.000000421 0.000002391 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004725 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000180 RMS 0.000000028 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= 3.91D-11 DEPred=-3.35D-12 R=-1.17D+01 Trust test=-1.17D+01 RLast= 1.93D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 ITU= 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 222 221 220 219 218 217 216 215 214 213 RFO step: Lambda=-6.21282148D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 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-0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000068 0.000006 NO RMS Displacement 0.000015 0.000004 NO Predicted change in Energy=-1.670076D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720572 2.572128 2 9 0 -3.568670 -1.110795 1.745514 3 9 0 -7.012472 -1.111388 -1.421994 4 8 0 -0.870878 0.268634 -1.268131 5 7 0 -2.116386 2.042200 0.709461 6 7 0 1.546305 -1.023600 0.239131 7 7 0 -1.807986 2.736017 -0.408238 8 7 0 -3.470242 3.763707 0.716459 9 7 0 8.641682 0.969506 -1.663932 10 6 0 -1.557701 -0.217211 -0.142851 11 6 0 -0.888936 -1.569571 0.262741 12 6 0 -1.426313 0.804081 1.011951 13 6 0 -3.036610 -0.461807 -0.473751 14 6 0 -0.805615 -2.526558 -0.929585 15 6 0 0.475068 -1.390084 0.874463 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517894 -0.263990 -1.770261 18 6 0 2.648262 -0.974207 1.063731 19 6 0 -5.305124 -1.117980 0.185324 20 6 0 -4.850766 -0.476835 -2.109096 21 6 0 -3.108936 2.666767 1.363144 22 6 0 2.400801 -1.320525 2.369781 23 6 0 -5.723940 -0.900685 -1.119207 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650089 3.756351 -0.359973 26 6 0 5.123705 -0.597706 1.256084 27 6 0 4.007704 -0.131764 -0.833828 28 6 0 6.332109 -0.203668 0.705802 29 6 0 5.211383 0.263981 -1.395399 30 6 0 6.383518 0.231316 -0.627076 31 6 0 7.628237 0.638155 -1.199055 32 1 0 -1.532962 -2.012614 1.028648 33 1 0 -0.366519 1.026411 1.160741 34 1 0 -1.844489 0.412604 1.939197 35 1 0 -0.148428 -2.116424 -1.697670 36 1 0 -1.795875 -2.689935 -1.362428 37 1 0 -0.407189 -3.492156 -0.607326 38 1 0 -1.058946 1.225553 -1.330604 39 1 0 -2.811902 0.059108 -2.526913 40 1 0 -5.991245 -1.450705 0.954941 41 1 0 -5.211336 -0.319945 -3.119404 42 1 0 -3.524148 2.297202 2.290472 43 1 0 3.083843 -1.358012 3.206307 44 1 0 -2.663343 4.517491 -1.128046 45 1 0 5.106112 -0.938996 2.285873 46 1 0 3.095989 -0.108494 -1.420081 47 1 0 7.239292 -0.232861 1.299864 48 1 0 5.250643 0.599898 -2.426229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082415 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332895 8.718929 3.128016 4.799547 7 N 5.939298 4.747275 6.551099 2.775890 1.351201 8 N 7.163226 4.982912 6.394289 4.786526 2.190105 9 N 9.353917 12.846972 15.793708 9.546553 11.068862 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385159 2.816375 5.027737 15 C 1.750890 4.145907 7.836749 3.025495 4.303886 16 C 5.228885 1.352935 3.591432 3.737841 3.478720 17 C 6.258851 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255696 9.976344 4.400748 5.650318 19 C 6.534261 2.334420 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824597 6.104838 4.205182 1.342587 22 C 1.712817 6.005687 10.150419 5.144289 5.871078 23 C 7.495347 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633730 11.135700 5.195173 6.600200 25 C 7.080878 5.382005 6.622172 4.019268 2.089699 26 C 4.705557 8.721249 12.438761 6.561801 7.725725 27 C 4.975189 8.063061 11.079255 4.914213 6.679247 28 C 6.080284 9.996465 13.543608 7.483481 8.741911 29 C 6.293189 9.425746 12.301016 6.083594 7.828710 30 C 6.768107 10.318745 13.486560 7.282761 8.792838 31 C 8.193123 11.708973 14.746558 8.507424 10.028532 32 H 2.769298 2.339077 6.069835 3.304186 4.108988 33 H 3.283200 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350450 3.354936 2.059554 35 H 4.380743 4.956295 6.942708 2.528822 5.192427 36 H 4.784364 3.910982 5.450527 3.101232 5.175765 37 H 3.818533 4.604530 7.068346 3.846455 5.940066 38 H 5.212957 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935520 2.570878 2.609188 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460646 42 H 5.871156 3.451581 6.129380 4.880429 2.132232 43 H 2.447697 6.815494 11.109346 6.189216 6.696123 44 H 8.014979 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693293 12.674308 7.057883 7.971015 46 H 4.904184 7.446025 10.158090 3.987649 6.027378 47 H 6.780323 10.852715 14.535925 8.521793 9.646409 48 H 7.116509 9.905059 12.422600 6.238905 8.135472 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950676 2.254814 0.000000 9 N 7.611734 10.672061 12.655929 0.000000 10 C 3.229710 2.975672 4.499325 10.380241 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574091 2.427960 3.608926 10.418841 1.547212 13 C 4.671929 3.426352 4.411305 11.825722 1.535088 14 C 3.025939 5.382494 7.026886 10.100156 2.552973 15 C 1.298270 4.886958 6.492456 8.871567 2.557871 16 C 5.521373 4.314000 4.689483 12.924715 2.578071 17 C 5.500980 3.711998 4.733750 12.222443 2.548138 18 C 1.377212 5.982524 7.746258 6.865803 4.440609 19 C 6.852291 5.237899 5.242115 14.222896 3.868109 20 C 6.836348 4.740659 5.279376 13.577049 3.844191 21 C 6.045948 2.198878 1.323639 12.252384 3.604397 22 C 2.314734 6.472002 7.940531 7.775840 4.816675 23 C 7.397071 5.391269 5.495942 14.497084 4.333354 24 C 2.453501 6.693219 8.587770 5.395767 5.548773 25 C 6.388786 1.323839 1.353296 11.703458 4.126699 26 C 3.743443 7.869689 9.652411 4.833095 6.836884 27 C 2.829328 6.498272 8.573083 4.834835 5.608786 28 C 4.877908 8.726051 10.574793 3.510855 7.935332 29 C 4.214541 7.507129 9.595762 3.512382 6.900792 30 C 5.071859 8.568673 10.553646 2.592162 7.968601 31 C 6.466815 9.698902 11.688220 1.163175 9.285939 32 H 3.329169 4.968880 6.100524 10.939214 2.143944 33 H 2.951408 2.731716 4.162123 9.440853 2.159829 34 H 4.055908 3.303034 3.920211 11.101912 2.194045 35 H 2.795994 5.288000 7.172057 9.316123 2.830287 36 H 4.063475 5.509226 6.983893 11.064584 2.767392 37 H 3.259816 6.386862 7.986379 10.144206 3.502097 38 H 3.782869 1.921801 4.055495 9.709731 1.934187 39 H 5.274204 3.558436 4.967587 11.522073 2.707974 40 H 7.583499 6.073430 5.796759 15.061158 4.731064 41 H 7.578958 5.317153 5.866981 13.988824 4.713754 42 H 6.398845 3.228127 2.151990 12.861085 4.013756 43 H 3.358569 7.331848 8.682590 7.747654 5.836284 44 H 7.091827 2.103190 2.149761 11.860817 4.960892 45 H 4.107132 8.280622 9.906175 5.634146 7.129241 46 H 2.447841 5.758822 7.916699 5.654756 4.827004 47 H 5.844701 9.673939 11.445831 3.492344 8.914525 48 H 4.843760 7.645883 9.794897 3.495262 7.227381 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073811 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825841 4.489545 17 C 3.570582 3.640905 1.397033 3.630758 4.919999 18 C 3.675298 4.446027 5.911360 4.279295 2.220710 19 C 4.439893 4.407131 2.451755 4.844863 5.827484 20 C 4.745080 4.807136 2.442487 4.685708 6.172532 21 C 4.907734 2.534592 3.628691 6.126379 5.435249 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183565 6.530079 24 C 4.940441 5.564984 7.047595 5.331952 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171151 6.702786 8.342753 6.607151 4.731102 27 C 5.219850 5.814744 7.061228 5.377010 4.120818 28 C 7.362437 7.829585 9.446209 7.682278 5.978374 29 C 6.582191 7.081388 8.331002 6.648936 5.506441 30 C 7.544770 8.000496 9.446837 7.705907 6.308196 31 C 8.919256 9.322068 10.745926 9.012096 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124689 35 H 2.165782 4.183824 3.546453 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781974 3.749276 39 H 3.759331 3.872776 2.130098 3.641746 4.947088 40 H 5.150420 5.091749 3.427674 5.621357 6.467097 41 H 5.628820 5.714711 3.427687 5.392108 7.030744 42 H 5.099801 2.874880 3.935830 6.405298 5.620932 43 H 4.948970 5.461809 7.197635 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358560 6.879954 8.610874 6.914335 4.862317 46 H 4.565771 5.215246 6.215234 4.616290 3.711689 47 H 8.302440 8.732174 10.430354 8.657483 6.875672 48 H 7.044969 7.512957 8.580090 6.978032 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643828 6.823298 0.000000 19 C 1.385238 2.783487 8.003039 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768868 4.309851 6.818480 4.531536 4.997266 22 C 6.660010 7.299805 1.373659 8.012126 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918215 7.803906 1.470274 9.269671 9.172500 25 C 4.903512 4.348004 7.244145 5.577245 5.081562 26 C 9.130879 9.162279 2.511288 10.496556 10.527541 27 C 8.118188 7.584788 2.481637 9.420194 8.956443 28 C 10.326413 10.156627 3.780551 11.684693 11.534945 29 C 9.439077 8.753260 3.761651 10.724059 10.114595 30 C 10.470789 9.979487 4.273669 11.794276 11.353722 31 C 11.816171 11.197159 5.702636 13.125256 12.561723 32 H 2.738029 3.851173 4.308382 3.967465 4.817871 33 H 4.139253 4.493002 3.619502 5.471716 5.749788 34 H 2.893081 4.125305 4.782729 4.170702 5.120301 35 H 4.560347 3.845788 4.092856 5.579791 4.996950 36 H 3.363647 3.002813 5.346057 4.145046 3.845476 37 H 4.539224 4.631410 4.297474 5.500434 5.576096 38 H 4.025093 2.908343 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653321 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698916 4.800968 7.092648 4.389418 5.367625 43 H 7.578424 8.339427 2.219835 8.919569 9.591038 44 H 5.790818 4.899516 7.948320 6.361013 5.539908 45 H 9.254439 9.554126 2.745158 10.622531 10.893519 46 H 7.355418 6.624972 2.668191 8.612496 7.985070 47 H 11.257838 11.186764 4.656491 12.624897 12.563839 48 H 9.778556 8.835374 4.629256 11.008884 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072182 8.852159 0.000000 24 C 7.805601 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631428 7.930237 0.000000 26 C 8.856897 3.029356 11.108790 1.403345 9.055458 27 C 7.956446 3.776030 9.766144 1.402929 7.724518 28 C 9.889632 4.412638 12.213304 2.425529 9.874082 29 C 9.089040 4.958489 11.000638 2.426025 8.664381 30 C 9.999954 5.220287 12.170216 2.803607 9.700684 31 C 11.223502 6.625640 13.440797 4.232593 10.773634 32 H 4.948958 4.213325 4.838798 5.688319 6.037980 33 H 3.201966 3.824650 6.133011 4.641722 3.870379 34 H 2.648002 4.605608 5.111624 6.043726 4.137127 35 H 6.404070 4.865817 5.735763 4.895350 6.522057 36 H 6.152002 5.780722 4.323224 6.395745 6.579452 37 H 7.008176 4.632921 5.936799 5.357808 7.591617 38 H 3.679108 5.669675 5.131057 5.619079 3.143056 39 H 4.692618 7.283768 3.373841 7.427693 4.288521 40 H 5.042610 8.511472 2.162420 9.983787 6.325010 41 H 5.782195 9.438058 2.144950 9.846248 5.548931 42 H 1.081164 6.942568 5.166380 8.195497 3.149278 43 H 7.612267 1.080614 9.823251 2.949016 8.470717 44 H 3.135245 8.483088 6.222859 8.493052 1.081409 45 H 9.018867 2.733370 11.352799 2.164892 9.444863 46 H 7.345033 4.039228 8.860544 2.146571 7.005588 47 H 10.746985 5.073336 13.203912 3.408825 10.792068 48 H 9.408180 5.900113 11.153543 3.409494 8.755237 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076871 7.519646 8.393288 33 H 5.726204 4.945048 6.825810 6.182892 7.027906 34 H 7.074114 6.498781 8.292032 7.805571 8.620830 35 H 6.231096 4.685993 7.171657 5.872417 7.023131 36 H 7.688603 6.364368 8.747755 7.604497 8.716474 37 H 6.514671 5.552911 7.612923 6.804262 7.744568 38 H 6.945531 5.268780 7.798546 6.343962 7.541468 39 H 8.815687 7.029224 9.702187 8.105270 9.391208 40 H 11.151700 10.242962 12.388794 11.574244 12.588357 41 H 11.226537 9.499998 12.161284 10.580465 11.872499 42 H 9.178006 8.508226 10.291322 9.696862 10.532892 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617038 8.136646 10.323298 8.954057 10.023371 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344789 3.257869 0.000000 34 H 9.981584 2.609181 1.779648 0.000000 35 H 8.265158 3.059497 4.253880 4.743354 0.000000 36 H 9.995837 2.499026 4.713880 4.530876 1.776339 37 H 9.054153 2.476454 4.852337 4.878295 1.774386 38 H 8.708013 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309262 4.529279 4.583338 3.537609 40 H 13.946086 4.494159 6.149471 4.651480 6.451204 41 H 13.017693 5.796715 6.603376 6.120599 5.557131 42 H 11.802750 4.912385 3.586337 2.548795 6.839653 43 H 6.636522 5.146414 4.666349 5.387866 5.922141 44 H 10.998677 6.969316 4.764618 5.189277 7.117451 45 H 4.581839 6.841824 5.922705 7.089277 6.698144 46 H 4.598652 5.572175 4.465156 5.997050 3.825583 47 H 2.674798 8.955083 7.710609 9.129099 8.192157 48 H 2.675887 8.048521 6.678381 8.332641 6.087625 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950456 6.147347 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778149 2.500402 4.299670 42 H 6.418889 7.185355 4.509749 5.359436 4.681561 43 H 6.816084 5.593360 6.664914 8.344930 9.350639 44 H 7.263224 8.337615 3.667694 4.675048 7.143747 45 H 8.000831 6.729466 7.468073 9.319553 11.188590 46 H 5.531500 4.937814 4.364765 6.013015 9.487891 47 H 9.734436 8.528133 8.826500 10.758995 13.290945 48 H 7.849082 7.215565 6.434497 8.081288 11.917102 41 42 43 44 45 41 H 0.000000 42 H 6.242021 0.000000 43 H 10.483425 7.606897 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664046 9.217070 2.261050 10.089228 0.000000 46 H 8.481985 7.961268 4.792172 7.392897 4.297025 47 H 13.211952 11.101088 4.708317 11.248234 2.453834 48 H 10.525189 10.105694 6.344596 8.925468 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797372617 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 2391 132. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 191. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000459 -0.000002409 -0.000001705 2 9 0.000000361 -0.000001728 -0.000000325 3 9 -0.000000200 0.000001095 0.000000242 4 8 -0.000000208 0.000001111 0.000000439 5 7 -0.000000123 -0.000000830 0.000002642 6 7 0.000000077 -0.000000199 -0.000001118 7 7 0.000000044 0.000000300 0.000002629 8 7 0.000000154 -0.000000987 0.000004230 9 7 -0.000000287 0.000001801 -0.000000479 10 6 -0.000000026 -0.000000006 0.000000184 11 6 0.000000047 -0.000000225 -0.000001210 12 6 0.000000180 -0.000001080 0.000001056 13 6 -0.000000068 0.000000344 0.000000179 14 6 -0.000000057 0.000000823 -0.000002120 15 6 0.000000194 -0.000000831 -0.000001267 16 6 0.000000039 -0.000000602 -0.000000169 17 6 -0.000000251 0.000001507 0.000000475 18 6 0.000000144 -0.000000902 -0.000001375 19 6 0.000000120 -0.000000335 -0.000000036 20 6 -0.000000367 0.000001779 0.000000449 21 6 0.000000081 -0.000001154 0.000002992 22 6 0.000000485 -0.000002159 -0.000001446 23 6 -0.000000183 0.000000833 0.000000218 24 6 0.000000126 -0.000000351 -0.000001129 25 6 -0.000000385 0.000000357 0.000004126 26 6 0.000000253 -0.000001044 -0.000001310 27 6 -0.000000137 0.000000874 -0.000000709 28 6 0.000000173 -0.000000461 -0.000001188 29 6 -0.000000211 0.000001439 -0.000000537 30 6 -0.000000116 0.000000774 -0.000000789 31 6 -0.000000284 0.000001294 -0.000000568 32 1 0.000000221 -0.000001008 -0.000001544 33 1 0.000000152 -0.000001079 0.000001091 34 1 0.000000324 -0.000001853 0.000000752 35 1 -0.000000227 0.000001544 -0.000001843 36 1 -0.000000144 0.000001189 -0.000002111 37 1 0.000000004 0.000000527 -0.000003080 38 1 -0.000000248 0.000001218 0.000001387 39 1 -0.000000420 0.000002227 0.000000598 40 1 0.000000197 -0.000001078 -0.000000278 41 1 -0.000000517 0.000002713 0.000000644 42 1 0.000000363 -0.000002250 0.000002748 43 1 0.000000597 -0.000002893 -0.000001675 44 1 -0.000000291 0.000000914 0.000004684 45 1 0.000000405 -0.000001986 -0.000001648 46 1 -0.000000238 0.000001391 -0.000000524 47 1 0.000000215 -0.000000998 -0.000001360 48 1 -0.000000424 0.000002396 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004684 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000234 RMS 0.000000036 Search for a local minimum. Step number 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= -1.91D-11 DEPred=-1.67D-12 R= 1.14D+01 Trust test= 1.14D+01 RLast= 3.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 ITU= 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 223 222 221 220 219 218 217 216 215 214 RFO step: Lambda=-1.89662245D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003797 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 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-0.00281 D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000185 0.000006 NO RMS Displacement 0.000038 0.000004 NO Predicted change in Energy=-9.012098D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720624 2.572116 2 9 0 -3.568660 -1.110774 1.745526 3 9 0 -7.012490 -1.111364 -1.421951 4 8 0 -0.870881 0.268601 -1.268156 5 7 0 -2.116354 2.042197 0.709433 6 7 0 1.546297 -1.023612 0.239130 7 7 0 -1.807960 2.735998 -0.408278 8 7 0 -3.470183 3.763725 0.716434 9 7 0 8.641658 0.969590 -1.663895 10 6 0 -1.557699 -0.217227 -0.142864 11 6 0 -0.888943 -1.569590 0.262735 12 6 0 -1.426292 0.804073 1.011927 13 6 0 -3.036613 -0.461814 -0.473750 14 6 0 -0.805628 -2.526583 -0.929586 15 6 0 0.475061 -1.390109 0.874457 16 6 0 -3.968622 -0.892771 0.471580 17 6 0 -3.517906 -0.264006 -1.770257 18 6 0 2.648255 -0.974227 1.063729 19 6 0 -5.305128 -1.117957 0.185352 20 6 0 -4.850784 -0.476842 -2.109079 21 6 0 -3.108884 2.666787 1.363125 22 6 0 2.400796 -1.320568 2.369774 23 6 0 -5.723953 -0.900672 -1.119178 24 6 0 3.942803 -0.566296 0.498537 25 6 0 -2.650047 3.756346 -0.360011 26 6 0 5.123698 -0.597730 1.256083 27 6 0 4.007686 -0.131722 -0.833809 28 6 0 6.332098 -0.203670 0.705809 29 6 0 5.211363 0.264045 -1.395372 30 6 0 6.383500 0.231358 -0.627054 31 6 0 7.628215 0.638220 -1.199026 32 1 0 -1.532973 -2.012623 1.028644 33 1 0 -0.366494 1.026395 1.160707 34 1 0 -1.844463 0.412608 1.939180 35 1 0 -0.148435 -2.116460 -1.697671 36 1 0 -1.795888 -2.689952 -1.362431 37 1 0 -0.407213 -3.492184 -0.607321 38 1 0 -1.058941 1.225521 -1.330635 39 1 0 -2.811917 0.059078 -2.526919 40 1 0 -5.991246 -1.450667 0.954978 41 1 0 -5.211360 -0.319958 -3.119386 42 1 0 -3.524087 2.297237 2.290463 43 1 0 3.083839 -1.358065 3.206299 44 1 0 -2.663301 4.517478 -1.128091 45 1 0 5.106110 -0.939055 2.285860 46 1 0 3.095969 -0.108435 -1.420057 47 1 0 7.239285 -0.232880 1.299866 48 1 0 5.250617 0.599997 -2.426191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436898 0.000000 3 F 8.748954 4.678982 0.000000 4 O 4.617843 4.273519 6.296612 0.000000 5 N 5.082438 3.622693 6.201604 2.933889 0.000000 6 N 2.562503 5.332881 8.718929 3.128015 4.799519 7 N 5.939325 4.747272 6.551097 2.775888 1.351201 8 N 7.163247 4.982918 6.394304 4.786529 2.190105 9 N 9.353916 12.846943 15.793710 9.546539 11.068786 10 C 3.866024 2.899726 5.673649 1.405001 2.478609 11 C 2.834541 3.096783 6.367572 2.392258 3.840714 12 C 3.678925 2.965560 6.387353 2.407071 1.449359 13 C 5.018253 2.372638 4.138672 2.419706 2.918367 14 C 3.914624 4.098181 6.385171 2.816370 5.027737 15 C 1.750889 4.145898 7.836748 3.025503 4.303882 16 C 5.228881 1.352935 3.591432 3.737841 3.478722 17 C 6.258855 3.616673 3.612679 2.746364 3.664940 18 C 2.538598 6.255679 9.976342 4.400753 5.650296 19 C 6.534254 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665476 21 C 5.965250 3.824603 6.104852 4.205186 1.342587 22 C 1.712817 6.005673 10.150414 5.144304 5.871080 23 C 7.495342 3.591094 1.340295 4.994166 5.001906 24 C 3.980067 7.633709 11.135700 5.195172 6.600159 25 C 7.080903 5.382006 6.622177 4.019269 2.089699 26 C 4.705557 8.721230 12.438760 6.561806 7.725697 27 C 4.975188 8.063035 11.079256 4.914198 6.679177 28 C 6.080283 9.996443 13.543608 7.483481 8.741870 29 C 6.293189 9.425718 12.301018 6.083576 7.828631 30 C 6.768106 10.318719 13.486561 7.282751 8.792774 31 C 8.193123 11.708945 14.746559 8.507411 10.028460 32 H 2.769296 2.339076 6.069827 3.304185 4.108990 33 H 3.283230 3.894017 7.443749 2.593844 2.073045 34 H 3.416219 2.308907 6.350449 3.354937 2.059554 35 H 4.380731 4.956304 6.942730 2.528820 5.192426 36 H 4.784355 3.911000 5.450543 3.101220 5.175767 37 H 3.818513 4.604536 7.068353 3.846452 5.940066 38 H 5.212980 4.606488 6.396415 0.977224 2.438639 39 H 6.468254 4.493884 4.498411 2.322930 3.858827 40 H 6.935510 2.570879 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460650 42 H 5.871170 3.451591 6.129399 4.880433 2.132231 43 H 2.447697 6.815479 11.109339 6.189233 6.696128 44 H 8.015006 6.383930 7.119386 4.613603 3.130920 45 H 4.437184 8.693278 12.674305 7.057895 7.971009 46 H 4.904182 7.445998 10.158092 3.987623 6.027293 47 H 6.780323 10.852695 14.535925 8.521796 9.646376 48 H 7.116508 9.905029 12.422603 6.238879 8.135376 6 7 8 9 10 6 N 0.000000 7 N 5.079846 0.000000 8 N 6.950646 2.254814 0.000000 9 N 7.611735 10.671986 12.655823 0.000000 10 C 3.229701 2.975670 4.499330 10.380220 0.000000 11 C 2.495805 4.453418 5.942465 10.049463 1.562252 12 C 3.574064 2.427959 3.608926 10.418783 1.547212 13 C 4.671924 3.426350 4.411315 11.825708 1.535088 14 C 3.025950 5.382489 7.026892 10.100181 2.552973 15 C 1.298271 4.886958 6.492452 8.871568 2.557872 16 C 5.521366 4.313997 4.689493 12.924697 2.578071 17 C 5.500981 3.711998 4.733765 12.222442 2.548138 18 C 1.377212 5.982510 7.746231 6.865803 4.440604 19 C 6.852286 5.237896 5.242127 14.222884 3.868109 20 C 6.836350 4.740658 5.279393 13.577052 3.844191 21 C 6.045917 2.198878 1.323639 12.252289 3.604402 22 C 2.314735 6.472011 7.940527 7.775839 4.816679 23 C 7.397070 5.391266 5.495958 14.497082 4.333354 24 C 2.453501 6.693185 8.587719 5.395767 5.548762 25 C 6.388761 1.323839 1.353296 11.703364 4.126700 26 C 3.743443 7.869671 9.652373 4.833095 6.836878 27 C 2.829329 6.498203 8.572998 4.834835 5.608764 28 C 4.877908 8.726018 10.574737 3.510855 7.935322 29 C 4.214541 7.507050 9.595662 3.512382 6.900767 30 C 5.071860 8.568612 10.553561 2.592162 7.968583 31 C 6.466816 9.698833 11.688123 1.163175 9.285919 32 H 3.329171 4.968880 6.100530 10.939217 2.143943 33 H 2.951372 2.731718 4.162120 9.440785 2.159829 34 H 4.055879 3.303034 3.920211 11.101852 2.194045 35 H 2.796003 5.287996 7.172063 9.316146 2.830289 36 H 4.063483 5.509219 6.983903 11.064606 2.767390 37 H 3.259836 6.386859 7.986384 10.144252 3.502097 38 H 3.782859 1.921799 4.055497 9.709696 1.934187 39 H 5.274208 3.558436 4.967601 11.522076 2.707974 40 H 7.583493 6.073427 5.796770 15.061143 4.731064 41 H 7.578964 5.317152 5.867000 13.988835 4.713754 42 H 6.398812 3.228127 2.151989 12.860986 4.013763 43 H 3.358569 7.331863 8.682590 7.747653 5.836290 44 H 7.091803 2.103190 2.149762 11.860721 4.960892 45 H 4.107130 8.280625 9.906162 5.634146 7.129241 46 H 2.447842 5.758733 7.916601 5.654756 4.826975 47 H 5.844701 9.673915 11.445783 3.492344 8.914518 48 H 4.843761 7.645782 9.794775 3.495262 7.227351 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904865 3.073818 0.000000 15 C 1.505631 2.906627 3.874435 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825851 4.489540 17 C 3.570582 3.640906 1.397033 3.630763 4.920001 18 C 3.675298 4.446006 5.911356 4.279301 2.220710 19 C 4.439893 4.407130 2.451755 4.844875 5.827480 20 C 4.745080 4.807137 2.442487 4.685716 6.172533 21 C 4.907737 2.534592 3.628701 6.126386 5.435243 22 C 3.914589 4.583062 6.195846 4.756196 2.439111 23 C 5.072914 5.090939 2.798387 5.183576 6.530077 24 C 4.940442 5.564949 7.047588 5.331965 3.584022 25 C 5.644013 3.477888 4.237362 6.572784 6.146236 26 C 6.171151 6.702763 8.342749 6.607157 4.731102 27 C 5.219852 5.814686 7.061215 5.377037 4.120819 28 C 7.362438 7.829551 9.446203 7.682290 5.978374 29 C 6.582193 7.081326 8.330988 6.648965 5.506441 30 C 7.544771 8.000445 9.446826 7.705928 6.308197 31 C 8.919258 9.322013 10.745914 9.012119 7.718877 32 H 1.094381 2.818766 2.631185 2.151243 2.107961 33 H 2.796147 1.093038 3.466373 4.145577 2.574810 34 H 2.766332 1.089913 2.829852 4.236489 3.124679 35 H 2.165782 4.183821 3.546464 1.090898 2.744480 36 H 2.172309 4.240565 2.700695 1.093005 3.442451 37 H 2.164585 4.703011 4.014316 1.093149 2.718969 38 H 3.221858 2.408352 2.737250 3.781970 3.749282 39 H 3.759329 3.872778 2.130098 3.641746 4.947093 40 H 5.150421 5.091749 3.427674 5.621371 6.467092 41 H 5.628820 5.714713 3.427687 5.392114 7.030746 42 H 5.099805 2.874880 3.935843 6.405308 5.620924 43 H 4.948970 5.461812 7.197635 5.796458 3.499176 44 H 6.491158 4.460857 5.035957 7.287602 6.982771 45 H 6.358558 6.879947 8.610873 6.914331 4.862316 46 H 4.565774 5.215176 6.215218 4.616326 3.711690 47 H 8.302441 8.732147 10.430350 8.657491 6.875672 48 H 7.044972 7.512883 8.580072 6.978068 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643819 6.823301 0.000000 19 C 1.385238 2.783487 8.003031 0.000000 20 C 2.758806 1.391640 8.157799 2.425257 0.000000 21 C 3.768879 4.309864 6.818451 4.531548 4.997281 22 C 6.660003 7.299810 1.373659 8.012117 8.564894 23 C 2.368916 2.386606 8.652419 1.387237 1.386348 24 C 7.918203 7.803908 1.470274 9.269662 9.172504 25 C 4.903515 4.348011 7.244126 5.577249 5.081570 26 C 9.130869 9.162283 2.511288 10.496548 10.527545 27 C 8.118172 7.584786 2.481637 9.420184 8.956445 28 C 10.326401 10.156630 3.780551 11.684684 11.534950 29 C 9.439059 8.753257 3.761651 10.724047 10.114597 30 C 10.470773 9.979487 4.273669 11.794265 11.353726 31 C 11.816154 11.197158 5.702636 13.125244 12.561727 32 H 2.738024 3.851165 4.308382 3.967458 4.817863 33 H 4.139252 4.493003 3.619476 5.471715 5.749789 34 H 2.893080 4.125305 4.782702 4.170701 5.120301 35 H 4.560361 3.845802 4.092859 5.579809 4.996968 36 H 3.363663 3.002813 5.346061 4.145065 3.845481 37 H 4.539230 4.631411 4.297487 5.500441 5.576100 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616189 3.867547 2.149134 40 H 2.153121 3.866843 8.653311 1.083410 3.411368 41 H 3.842857 2.165887 8.927490 3.401013 1.084135 42 H 3.698931 4.800984 7.092613 4.389436 5.367644 43 H 7.578416 8.339431 2.219836 8.919559 9.591039 44 H 5.790820 4.899521 7.948303 6.361015 5.539913 45 H 9.254431 9.554132 2.745158 10.622524 10.893524 46 H 7.355400 6.624967 2.668190 8.612485 7.985071 47 H 11.257827 11.186768 4.656491 12.624888 12.563844 48 H 9.778537 8.835369 4.629256 11.008873 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072197 8.852155 0.000000 24 C 7.805551 2.539338 9.806884 0.000000 25 C 2.089705 7.664059 5.631434 7.930196 0.000000 26 C 8.856858 3.029356 11.108788 1.403345 9.055432 27 C 7.956365 3.776029 9.766142 1.402929 7.724440 28 C 9.889577 4.412638 12.213303 2.425529 9.874038 29 C 9.088948 4.958488 11.000635 2.426025 8.664289 30 C 9.999875 5.220286 12.170214 2.803607 9.700610 31 C 11.223413 6.625639 13.440795 4.232593 10.773548 32 H 4.948965 4.213325 4.838790 5.688321 6.037982 33 H 3.201962 3.824654 6.133011 4.641678 3.870378 34 H 2.648003 4.605599 5.111624 6.043687 4.137127 35 H 6.404075 4.865812 5.735782 4.895361 6.522058 36 H 6.152014 5.780720 4.323238 6.395756 6.579452 37 H 7.008181 4.632917 5.936805 5.357833 7.591617 38 H 3.679111 5.669690 5.131057 5.619068 3.143056 39 H 4.692630 7.283777 3.373841 7.427699 4.288529 40 H 5.042620 8.511460 2.162420 9.983775 6.325012 41 H 5.782211 9.438063 2.144950 9.846256 5.548940 42 H 1.081164 6.942554 5.166399 8.195442 3.149278 43 H 7.612262 1.080614 9.823246 2.949016 8.470727 44 H 3.135245 8.483096 6.222862 8.493014 1.081409 45 H 9.018850 2.733370 11.352798 2.164892 9.444861 46 H 7.344941 4.039227 8.860542 2.146571 7.005493 47 H 10.746938 5.073336 13.203910 3.408825 10.792034 48 H 9.408071 5.900112 11.153541 3.409494 8.755120 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140474 8.076873 7.519649 8.393291 33 H 5.726175 4.944976 6.825770 6.182815 7.027845 34 H 7.074085 6.498724 8.291994 7.805510 8.620777 35 H 6.231098 4.686020 7.171666 5.872445 7.023151 36 H 7.688607 6.364390 8.747764 7.604522 8.716492 37 H 6.514685 5.552957 7.612946 6.804313 7.744607 38 H 6.945530 5.268744 7.798536 6.343921 7.541441 39 H 8.815696 7.029226 9.702195 8.105272 9.391213 40 H 11.151688 10.242950 12.388781 11.574231 12.588343 41 H 11.226545 9.500006 12.161294 10.580475 11.872509 42 H 9.177961 8.508145 10.291261 9.696769 10.532809 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617015 8.136568 10.323257 8.953963 10.023297 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793715 0.000000 33 H 8.344723 3.257874 0.000000 34 H 9.981527 2.609186 1.779648 0.000000 35 H 8.265180 3.059496 4.253869 4.743351 0.000000 36 H 9.995857 2.499028 4.713876 4.530880 1.776339 37 H 9.054196 2.476452 4.852333 4.878294 1.774386 38 H 8.707981 4.034412 2.593437 3.459705 3.483185 39 H 10.540165 4.309254 4.529280 4.583338 3.537620 40 H 13.946071 4.494154 6.149471 4.651479 6.451222 41 H 13.017703 5.796706 6.603377 6.120599 5.557149 42 H 11.802657 4.912395 3.586333 2.548796 6.839661 43 H 6.636520 5.146414 4.666358 5.387860 5.922134 44 H 10.998590 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922698 7.089263 6.698137 46 H 4.598653 5.572178 4.465068 5.996985 3.825623 47 H 2.674798 8.955085 7.710578 9.129066 8.192161 48 H 2.675887 8.048525 6.678292 8.332571 6.087663 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984349 4.817123 0.000000 39 H 3.153651 4.698821 2.421696 0.000000 40 H 4.950479 6.147357 6.059178 4.950865 0.000000 41 H 4.513226 6.281188 4.778150 2.500402 4.299670 42 H 6.418907 7.185364 4.509752 5.359450 4.681579 43 H 6.816081 5.593353 6.664932 8.344940 9.350625 44 H 7.263220 8.337614 3.667693 4.675054 7.143748 45 H 8.000828 6.729464 7.468084 9.319563 11.188579 46 H 5.531530 4.937873 4.364712 6.013013 9.487879 47 H 9.734443 8.528150 8.826495 10.759005 13.290933 48 H 7.849114 7.215627 6.434442 8.081287 11.917089 41 42 43 44 45 41 H 0.000000 42 H 6.242040 0.000000 43 H 10.483429 7.606884 0.000000 44 H 5.818818 4.166165 9.291854 0.000000 45 H 11.664054 9.217044 2.261052 10.089230 0.000000 46 H 8.481992 7.961178 4.792170 7.392800 4.297024 47 H 13.211962 11.101034 4.708318 11.248203 2.453835 48 H 10.525199 10.105587 6.344594 8.925347 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740323 0.0625457 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5805499587 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000001 0.000002 Rot= 1.000000 -0.000001 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 214. Iteration 1 A^-1*A deviation from orthogonality is 3.55D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000525 -0.000002359 -0.000001477 2 9 0.000000294 -0.000001795 -0.000000286 3 9 -0.000000216 0.000001070 0.000000192 4 8 -0.000000174 0.000001131 0.000000506 5 7 0.000000216 -0.000000705 0.000002090 6 7 -0.000000017 -0.000000191 -0.000001079 7 7 -0.000000357 0.000000375 0.000003190 8 7 -0.000000170 -0.000000632 0.000004101 9 7 -0.000000370 0.000001751 -0.000000439 10 6 -0.000000045 0.000000166 0.000000132 11 6 0.000000167 -0.000000410 -0.000001258 12 6 0.000000161 -0.000000997 0.000001085 13 6 -0.000000034 0.000000287 0.000000194 14 6 -0.000000127 0.000000842 -0.000002121 15 6 0.000000243 -0.000000717 -0.000001421 16 6 0.000000213 -0.000000483 -0.000000082 17 6 -0.000000370 0.000001516 0.000000327 18 6 0.000000339 -0.000000974 -0.000001113 19 6 -0.000000089 -0.000000392 -0.000000150 20 6 -0.000000264 0.000001817 0.000000445 21 6 0.000000209 -0.000001510 0.000003063 22 6 0.000000346 -0.000002119 -0.000001669 23 6 -0.000000107 0.000000848 0.000000289 24 6 0.000000065 -0.000000377 -0.000001039 25 6 0.000000069 0.000000086 0.000003876 26 6 0.000000248 -0.000000985 -0.000001351 27 6 -0.000000105 0.000000890 -0.000000765 28 6 0.000000030 -0.000000488 -0.000001204 29 6 -0.000000219 0.000001420 -0.000000531 30 6 -0.000000097 0.000000748 -0.000000755 31 6 -0.000000186 0.000001348 -0.000000641 32 1 0.000000265 -0.000001033 -0.000001487 33 1 0.000000181 -0.000001142 0.000001092 34 1 0.000000295 -0.000001873 0.000000801 35 1 -0.000000207 0.000001546 -0.000001880 36 1 -0.000000143 0.000001184 -0.000002105 37 1 0.000000011 0.000000527 -0.000003100 38 1 -0.000000300 0.000001158 0.000001396 39 1 -0.000000439 0.000002249 0.000000612 40 1 0.000000237 -0.000001098 -0.000000208 41 1 -0.000000504 0.000002711 0.000000673 42 1 0.000000273 -0.000002254 0.000002872 43 1 0.000000548 -0.000002905 -0.000001735 44 1 -0.000000374 0.000000991 0.000004750 45 1 0.000000429 -0.000001977 -0.000001633 46 1 -0.000000239 0.000001391 -0.000000572 47 1 0.000000227 -0.000001013 -0.000001315 48 1 -0.000000437 0.000002379 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004750 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000176 RMS 0.000000043 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= -2.27D-11 DEPred=-9.01D-12 R= 2.52D+00 Trust test= 2.52D+00 RLast= 7.97D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 ITU= 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 224 223 222 221 220 219 218 217 216 215 RFO step: Lambda=-3.33495263D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005712 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 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2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 -0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 0.00000 0.00001 0.00001 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 -0.00000 0.00000 -0.00001 -0.00001 3.11190 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98590 -0.00000 0.00000 -0.00001 -0.00001 -0.98591 D11 1.09986 -0.00000 0.00000 -0.00001 -0.00001 1.09985 D12 -3.12375 -0.00000 0.00000 -0.00001 -0.00001 -3.12375 D13 2.11950 -0.00000 0.00000 -0.00002 -0.00002 2.11948 D14 -2.07792 -0.00000 0.00000 -0.00002 -0.00002 -2.07794 D15 -0.01834 -0.00000 0.00000 -0.00002 -0.00002 -0.01836 D16 -0.00461 0.00000 0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 0.00001 0.00001 -3.11303 D19 0.03547 0.00000 0.00000 0.00001 0.00001 0.03548 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 -0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 -0.00001 -0.00001 -3.13421 D24 0.00544 -0.00000 0.00000 -0.00000 -0.00000 0.00544 D25 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14148 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 0.00000 -0.00001 -0.00001 -0.91569 D31 1.25267 -0.00000 0.00000 -0.00001 -0.00001 1.25265 D32 -2.98202 -0.00000 0.00000 -0.00001 -0.00001 -2.98203 D33 -2.98590 -0.00000 0.00000 -0.00001 -0.00001 -2.98591 D34 -0.81756 -0.00000 0.00000 -0.00001 -0.00001 -0.81757 D35 1.23094 -0.00000 0.00000 -0.00001 -0.00001 1.23093 D36 1.18053 -0.00000 0.00000 -0.00001 -0.00001 1.18052 D37 -2.93431 -0.00000 0.00000 -0.00001 -0.00001 -2.93433 D38 -0.88581 -0.00000 0.00000 -0.00001 -0.00001 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92405 D41 -3.02402 -0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 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-2.16754 -0.00000 0.00000 -0.00003 -0.00003 -2.16757 D66 0.94352 -0.00000 0.00000 -0.00003 -0.00003 0.94348 D67 -0.10282 -0.00000 0.00000 -0.00003 -0.00003 -0.10285 D68 3.00823 -0.00000 0.00000 -0.00003 -0.00003 3.00820 D69 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 -0.00000 0.00000 0.00000 0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00705 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 -0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13891 0.00000 0.00000 0.00001 0.00001 3.13892 D88 0.00166 0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05096 -0.00000 0.00000 -0.00004 -0.00004 -3.05100 D90 0.09124 -0.00000 0.00000 -0.00004 -0.00004 0.09120 D91 0.09489 -0.00000 0.00000 -0.00005 -0.00005 0.09485 D92 -3.04610 -0.00000 0.00000 -0.00005 -0.00005 -3.04615 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13678 -0.00000 0.00000 -0.00001 -0.00001 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 0.00000 0.00000 -0.00000 -0.00000 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 -0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000325 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-1.917185D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720561 2.572127 2 9 0 -3.568672 -1.110804 1.745509 3 9 0 -7.012468 -1.111391 -1.422006 4 8 0 -0.870877 0.268647 -1.268124 5 7 0 -2.116397 2.042200 0.709474 6 7 0 1.546308 -1.023596 0.239130 7 7 0 -1.807996 2.736023 -0.408221 8 7 0 -3.470262 3.763698 0.716476 9 7 0 8.641692 0.969475 -1.663942 10 6 0 -1.557702 -0.217205 -0.142848 11 6 0 -0.888933 -1.569565 0.262739 12 6 0 -1.426319 0.804082 1.011959 13 6 0 -3.036609 -0.461804 -0.473752 14 6 0 -0.805610 -2.526547 -0.929591 15 6 0 0.475070 -1.390077 0.874461 16 6 0 -3.968622 -0.892786 0.471562 17 6 0 -3.517891 -0.263982 -1.770262 18 6 0 2.648265 -0.974201 1.063730 19 6 0 -5.305123 -1.117986 0.185316 20 6 0 -4.850762 -0.476829 -2.109100 21 6 0 -3.108952 2.666758 1.363157 22 6 0 2.400802 -1.320516 2.369781 23 6 0 -5.723937 -0.900686 -1.119215 24 6 0 3.942817 -0.566294 0.498530 25 6 0 -2.650106 3.756353 -0.359954 26 6 0 5.123703 -0.597675 1.256092 27 6 0 4.007715 -0.131801 -0.833842 28 6 0 6.332108 -0.203645 0.705808 29 6 0 5.211396 0.263937 -1.395414 30 6 0 6.383525 0.231301 -0.627082 31 6 0 7.628245 0.638131 -1.199064 32 1 0 -1.532958 -2.012612 1.028644 33 1 0 -0.366526 1.026416 1.160752 34 1 0 -1.844494 0.412599 1.939203 35 1 0 -0.148425 -2.116409 -1.697675 36 1 0 -1.795870 -2.689925 -1.362434 37 1 0 -0.407182 -3.492146 -0.607337 38 1 0 -1.058950 1.225565 -1.330594 39 1 0 -2.811899 0.059122 -2.526911 40 1 0 -5.991244 -1.450716 0.954930 41 1 0 -5.211331 -0.319935 -3.119409 42 1 0 -3.524164 2.297186 2.290482 43 1 0 3.083843 -1.358005 3.206307 44 1 0 -2.663362 4.517496 -1.128023 45 1 0 5.106105 -0.938934 2.285891 46 1 0 3.096004 -0.108553 -1.420102 47 1 0 7.239287 -0.232814 1.299878 48 1 0 5.250661 0.599825 -2.426254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617820 4.273519 6.296612 0.000000 5 N 5.082407 3.622693 6.201601 2.933888 0.000000 6 N 2.562503 5.332898 8.718929 3.128017 4.799556 7 N 5.939291 4.747274 6.551098 2.775891 1.351201 8 N 7.163219 4.982907 6.394280 4.786525 2.190105 9 N 9.353917 12.846981 15.793710 9.546560 11.068890 10 C 3.866009 2.899726 5.673649 1.405001 2.478608 11 C 2.834542 3.096784 6.367571 2.392257 3.840714 12 C 3.678897 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918364 14 C 3.914640 4.098170 6.385156 2.816376 5.027737 15 C 1.750890 4.145909 7.836750 3.025494 4.303887 16 C 5.228885 1.352935 3.591432 3.737841 3.478718 17 C 6.258849 3.616673 3.612679 2.746365 3.664935 18 C 2.538598 6.255700 9.976345 4.400748 5.650325 19 C 6.534262 2.334420 2.344899 4.868036 4.519899 20 C 7.402938 4.111410 2.355364 4.135512 4.665471 21 C 5.965224 3.824592 6.104832 4.205182 1.342587 22 C 1.712817 6.005690 10.150420 5.144286 5.871078 23 C 7.495347 3.591094 1.340295 4.994167 5.001902 24 C 3.980068 7.633735 11.135702 5.195175 6.600212 25 C 7.080871 5.382002 6.622166 4.019268 2.089699 26 C 4.705557 8.721251 12.438760 6.561797 7.725721 27 C 4.975190 8.063072 11.079258 4.914226 6.679284 28 C 6.080284 9.996468 13.543608 7.483480 8.741914 29 C 6.293190 9.425757 12.301019 6.083607 7.828749 30 C 6.768107 10.318752 13.486562 7.282766 8.792861 31 C 8.193124 11.708981 14.746559 8.507430 10.028557 32 H 2.769298 2.339078 6.069837 3.304186 4.108987 33 H 3.283192 3.894019 7.443749 2.593843 2.073045 34 H 3.416198 2.308910 6.350451 3.354936 2.059553 35 H 4.380747 4.956293 6.942704 2.528822 5.192427 36 H 4.784367 3.910979 5.450524 3.101234 5.175765 37 H 3.818540 4.604530 7.068344 3.846455 5.940066 38 H 5.212951 4.606488 6.396413 0.977224 2.438639 39 H 6.468244 4.493885 4.498410 2.322932 3.858822 40 H 6.935520 2.570877 2.609188 5.840919 5.222561 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871149 3.451575 6.129374 4.880428 2.132232 43 H 2.447696 6.815497 11.109347 6.189212 6.696122 44 H 8.014972 6.383927 7.119376 4.613605 3.130920 45 H 4.437184 8.693291 12.674306 7.057874 7.970995 46 H 4.904185 7.446040 10.158095 3.987672 6.027434 47 H 6.780323 10.852716 14.535924 8.521788 9.646403 48 H 7.116510 9.905074 12.422604 6.238924 8.135525 6 7 8 9 10 6 N 0.000000 7 N 5.079878 0.000000 8 N 6.950685 2.254814 0.000000 9 N 7.611734 10.672091 12.655968 0.000000 10 C 3.229714 2.975672 4.499324 10.380249 0.000000 11 C 2.495804 4.453421 5.942461 10.049460 1.562252 12 C 3.574099 2.427960 3.608926 10.418861 1.547212 13 C 4.671931 3.426351 4.411300 11.825727 1.535087 14 C 3.025936 5.382495 7.026884 10.100147 2.552973 15 C 1.298270 4.886959 6.492458 8.871567 2.557871 16 C 5.521376 4.313998 4.689477 12.924721 2.578070 17 C 5.500980 3.711998 4.733745 12.222446 2.548138 18 C 1.377212 5.982531 7.746267 6.865803 4.440611 19 C 6.852293 5.237897 5.242107 14.222901 3.868109 20 C 6.836348 4.740658 5.279369 13.577050 3.844191 21 C 6.045957 2.198878 1.323639 12.252418 3.604396 22 C 2.314734 6.472000 7.940532 7.775840 4.816674 23 C 7.397072 5.391267 5.495934 14.497087 4.333354 24 C 2.453501 6.693232 8.587787 5.395767 5.548777 25 C 6.388795 1.323839 1.353296 11.703495 4.126698 26 C 3.743444 7.869685 9.652409 4.833095 6.836882 27 C 2.829326 6.498312 8.573129 4.834834 5.608799 28 C 4.877908 8.726054 10.574800 3.510855 7.935332 29 C 4.214539 7.507172 9.595812 3.512382 6.900804 30 C 5.071859 8.568696 10.553677 2.592161 7.968608 31 C 6.466815 9.698930 11.688256 1.163175 9.285947 32 H 3.329169 4.968880 6.100522 10.939212 2.143944 33 H 2.951418 2.731716 4.162124 9.440876 2.159829 34 H 4.055915 3.303033 3.920210 11.101931 2.194046 35 H 2.795992 5.288002 7.172056 9.316114 2.830287 36 H 4.063473 5.509227 6.983889 11.064575 2.767392 37 H 3.259810 6.386863 7.986377 10.144190 3.502097 38 H 3.782873 1.921803 4.055495 9.709746 1.934187 39 H 5.274204 3.558436 4.967584 11.522075 2.707975 40 H 7.583501 6.073428 5.796751 15.061163 4.731064 41 H 7.578958 5.317152 5.866974 13.988824 4.713754 42 H 6.398854 3.228127 2.151989 12.861118 4.013754 43 H 3.358569 7.331847 8.682592 7.747656 5.836283 44 H 7.091836 2.103191 2.149761 11.860857 4.960892 45 H 4.107134 8.280600 9.906154 5.634145 7.129234 46 H 2.447839 5.758884 7.916764 5.654755 4.827024 47 H 5.844701 9.673931 11.445826 3.492344 8.914523 48 H 4.843758 7.645943 9.794965 3.495262 7.227398 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073810 0.000000 15 C 1.505631 2.906633 3.874436 2.487229 0.000000 16 C 3.160083 3.103980 1.395712 3.825840 4.489546 17 C 3.570583 3.640905 1.397034 3.630757 4.919999 18 C 3.675298 4.446032 5.911361 4.279294 2.220710 19 C 4.439893 4.407131 2.451755 4.844861 5.827485 20 C 4.745080 4.807136 2.442487 4.685706 6.172532 21 C 4.907733 2.534592 3.628687 6.126377 5.435250 22 C 3.914589 4.583061 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183562 6.530079 24 C 4.940441 5.564994 7.047598 5.331949 3.584022 25 C 5.644013 3.477888 4.237355 6.572783 6.146238 26 C 6.171152 6.702784 8.342752 6.607156 4.731103 27 C 5.219848 5.814772 7.061236 5.376995 4.120818 28 C 7.362438 7.829587 9.446209 7.682280 5.978375 29 C 6.582189 7.081417 8.331011 6.648921 5.506440 30 C 7.544769 8.000512 9.446842 7.705900 6.308196 31 C 8.919255 9.322086 10.745931 9.012087 7.718876 32 H 1.094381 2.818761 2.631192 2.151244 2.107960 33 H 2.796150 1.093038 3.466373 4.145584 2.574817 34 H 2.766334 1.089913 2.829853 4.236489 3.124691 35 H 2.165782 4.183825 3.546450 1.090898 2.744483 36 H 2.172309 4.240565 2.700687 1.093005 3.442451 37 H 2.164586 4.703013 4.014312 1.093149 2.718968 38 H 3.221858 2.408353 2.737248 3.781974 3.749276 39 H 3.759331 3.872777 2.130099 3.641745 4.947087 40 H 5.150420 5.091749 3.427674 5.621355 6.467099 41 H 5.628820 5.714711 3.427687 5.392106 7.030743 42 H 5.099799 2.874880 3.935826 6.405295 5.620933 43 H 4.948970 5.461808 7.197635 5.796464 3.499176 44 H 6.491158 4.460857 5.035952 7.287603 6.982773 45 H 6.358563 6.879939 8.610869 6.914348 4.862319 46 H 4.565768 5.215288 6.215248 4.616264 3.711687 47 H 8.302441 8.732170 10.430352 8.657489 6.875673 48 H 7.044966 7.512995 8.580102 6.978009 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643831 6.823298 0.000000 19 C 1.385239 2.783488 8.003041 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768863 4.309847 6.818489 4.531530 4.997261 22 C 6.660011 7.299804 1.373659 8.012127 8.564891 23 C 2.368916 2.386607 8.652422 1.387236 1.386348 24 C 7.918219 7.803907 1.470274 9.269674 9.172501 25 C 4.903508 4.348001 7.244153 5.577240 5.081558 26 C 9.130879 9.162277 2.511289 10.496556 10.527539 27 C 8.118197 7.584794 2.481637 9.420201 8.956447 28 C 10.326414 10.156626 3.780551 11.684694 11.534944 29 C 9.439086 8.753266 3.761651 10.724066 10.114599 30 C 10.470794 9.979489 4.273669 11.794280 11.353723 31 C 11.816177 11.197162 5.702636 13.125261 12.561725 32 H 2.738031 3.851174 4.308381 3.967467 4.817873 33 H 4.139253 4.493002 3.619509 5.471716 5.749787 34 H 2.893082 4.125306 4.782735 4.170703 5.120302 35 H 4.560345 3.845784 4.092856 5.579788 4.996946 36 H 3.363644 3.002812 5.346056 4.145043 3.845474 37 H 4.539224 4.631409 4.297471 5.500433 5.576095 38 H 4.025092 2.908342 4.931045 5.081358 4.228718 39 H 3.351862 1.084131 6.616181 3.867548 2.149133 40 H 2.153121 3.866843 8.653324 1.083410 3.411368 41 H 3.842857 2.165887 8.927483 3.401013 1.084135 42 H 3.698910 4.800964 7.092656 4.389412 5.367620 43 H 7.578425 8.339425 2.219835 8.919571 9.591037 44 H 5.790814 4.899513 7.948327 6.361008 5.539902 45 H 9.254436 9.554122 2.745159 10.622530 10.893516 46 H 7.355431 6.624982 2.668191 8.612506 7.985077 47 H 11.257838 11.186761 4.656491 12.624896 12.563836 48 H 9.778568 8.835383 4.629256 11.008894 10.163588 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072176 8.852159 0.000000 24 C 7.805616 2.539339 9.806887 0.000000 25 C 2.089705 7.664053 5.631423 7.930252 0.000000 26 C 8.856895 3.029355 11.108789 1.403345 9.055455 27 C 7.956486 3.776031 9.766149 1.402929 7.724564 28 C 9.889638 4.412638 12.213304 2.425529 9.874087 29 C 9.089084 4.958490 11.000642 2.426026 8.664431 30 C 9.999981 5.220288 12.170218 2.803607 9.700713 31 C 11.223533 6.625641 13.440800 4.232593 10.773667 32 H 4.948956 4.213325 4.838800 5.688318 6.037978 33 H 3.201967 3.824649 6.133011 4.641734 3.870380 34 H 2.648002 4.605607 5.111625 6.043735 4.137127 35 H 6.404069 4.865820 5.735759 4.895348 6.522057 36 H 6.151998 5.780723 4.323221 6.395742 6.579451 37 H 7.008174 4.632923 5.936798 5.357801 7.591616 38 H 3.679108 5.669672 5.131055 5.619086 3.143056 39 H 4.692615 7.283765 3.373841 7.427693 4.288519 40 H 5.042603 8.511474 2.162420 9.983790 6.325005 41 H 5.782190 9.438057 2.144951 9.846247 5.548926 42 H 1.081164 6.942570 5.166373 8.195512 3.149278 43 H 7.612268 1.080614 9.823251 2.949017 8.470717 44 H 3.135245 8.483087 6.222853 8.493068 1.081409 45 H 9.018847 2.733369 11.352797 2.164893 9.444840 46 H 7.345091 4.039230 8.860551 2.146571 7.005654 47 H 10.746980 5.073335 13.203910 3.408825 10.792062 48 H 9.408240 5.900115 11.153550 3.409494 8.755306 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140469 8.076871 7.519644 8.393287 33 H 5.726201 4.945083 6.825813 6.182926 7.027926 34 H 7.074112 6.498807 8.292035 7.805598 8.620846 35 H 6.231102 4.685976 7.171660 5.872400 7.023125 36 H 7.688607 6.364354 8.747756 7.604483 8.716467 37 H 6.514677 5.552885 7.612924 6.804236 7.744555 38 H 6.945527 5.268804 7.798546 6.343987 7.541480 39 H 8.815684 7.029229 9.702185 8.105276 9.391209 40 H 11.151700 10.242969 12.388795 11.574251 12.588361 41 H 11.226534 9.500000 12.161282 10.580467 11.872499 42 H 9.178006 8.508265 10.291329 9.696904 10.532918 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617035 8.136693 10.323303 8.954110 10.023401 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793710 0.000000 33 H 8.344810 3.257868 0.000000 34 H 9.981601 2.609181 1.779648 0.000000 35 H 8.265150 3.059497 4.253882 4.743354 0.000000 36 H 9.995829 2.499026 4.713881 4.530875 1.776339 37 H 9.054138 2.476454 4.852338 4.878295 1.774386 38 H 8.708027 4.034413 2.593437 3.459706 3.483187 39 H 10.540163 4.309263 4.529279 4.583339 3.537606 40 H 13.946091 4.494160 6.149471 4.651480 6.451201 41 H 13.017693 5.796717 6.603375 6.120600 5.557127 42 H 11.802780 4.912382 3.586339 2.548795 6.839651 43 H 6.636523 5.146414 4.666348 5.387866 5.922143 44 H 10.998713 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841827 5.922687 7.089263 6.698159 46 H 4.598652 5.572171 4.465207 5.997087 3.825553 47 H 2.674798 8.955084 7.710604 9.129095 8.192164 48 H 2.675887 8.048517 6.678426 8.332676 6.087600 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984360 4.817126 0.000000 39 H 3.153661 4.698822 2.421693 0.000000 40 H 4.950452 6.147346 6.059177 4.950865 0.000000 41 H 4.513223 6.281184 4.778147 2.500402 4.299670 42 H 6.418883 7.185353 4.509749 5.359433 4.681554 43 H 6.816084 5.593361 6.664911 8.344927 9.350641 44 H 7.263223 8.337615 3.667694 4.675046 7.143742 45 H 8.000844 6.729486 7.468060 9.319547 11.188589 46 H 5.531477 4.937773 4.364806 6.013024 9.487901 47 H 9.734442 8.528141 8.826494 10.758991 13.290945 48 H 7.849061 7.215529 6.434533 8.081297 11.917111 41 42 43 44 45 41 H 0.000000 42 H 6.242016 0.000000 43 H 10.483424 7.606899 0.000000 44 H 5.818806 4.166165 9.291840 0.000000 45 H 11.664043 9.217051 2.261046 10.089204 0.000000 46 H 8.481989 7.961322 4.792175 7.392966 4.297025 47 H 13.211948 11.101085 4.708316 11.248227 2.453833 48 H 10.525193 10.105750 6.344599 8.925543 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740331 0.0625451 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5794591202 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000001 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A*A^-1 deviation from orthogonality is 1.67D-15 for 3280 571. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 242. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 3457 3151. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000460 -0.000002371 -0.000001796 2 9 0.000000343 -0.000001680 -0.000000496 3 9 -0.000000211 0.000001095 0.000000260 4 8 -0.000000297 0.000001182 0.000000480 5 7 0.000000091 -0.000000725 0.000002327 6 7 0.000000202 -0.000000176 -0.000001151 7 7 -0.000000138 0.000000222 0.000002832 8 7 0.000000095 -0.000000696 0.000004080 9 7 -0.000000185 0.000001852 -0.000000524 10 6 0.000000022 0.000000002 0.000000100 11 6 0.000000023 -0.000000164 -0.000001176 12 6 0.000000080 -0.000000887 0.000001046 13 6 -0.000000097 0.000000361 0.000000155 14 6 -0.000000026 0.000000771 -0.000002100 15 6 0.000000118 -0.000000978 -0.000001179 16 6 0.000000069 -0.000000712 0.000000051 17 6 -0.000000240 0.000001521 0.000000482 18 6 0.000000116 -0.000000872 -0.000001350 19 6 0.000000211 -0.000000312 0.000000031 20 6 -0.000000402 0.000001754 0.000000467 21 6 0.000000152 -0.000001465 0.000003176 22 6 0.000000548 -0.000002157 -0.000001498 23 6 -0.000000193 0.000000851 0.000000056 24 6 0.000000110 -0.000000355 -0.000001174 25 6 -0.000000257 0.000000271 0.000004073 26 6 0.000000159 -0.000001082 -0.000001322 27 6 -0.000000181 0.000000852 -0.000000591 28 6 0.000000244 -0.000000480 -0.000001133 29 6 -0.000000281 0.000001453 -0.000000583 30 6 -0.000000115 0.000000749 -0.000000786 31 6 -0.000000292 0.000001288 -0.000000550 32 1 0.000000177 -0.000001000 -0.000001570 33 1 0.000000134 -0.000001078 0.000001100 34 1 0.000000324 -0.000001913 0.000000785 35 1 -0.000000221 0.000001566 -0.000001839 36 1 -0.000000159 0.000001194 -0.000002115 37 1 0.000000002 0.000000542 -0.000003069 38 1 -0.000000207 0.000001149 0.000001407 39 1 -0.000000418 0.000002220 0.000000621 40 1 0.000000166 -0.000001080 -0.000000298 41 1 -0.000000513 0.000002710 0.000000676 42 1 0.000000293 -0.000002280 0.000002828 43 1 0.000000595 -0.000002877 -0.000001666 44 1 -0.000000293 0.000000907 0.000004695 45 1 0.000000395 -0.000001977 -0.000001668 46 1 -0.000000223 0.000001397 -0.000000498 47 1 0.000000227 -0.000000988 -0.000001386 48 1 -0.000000407 0.000002400 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004695 RMS 0.000001283 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 0.000000042 Search for a local minimum. Step number 225 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 225 DE= 4.09D-12 DEPred=-1.92D-11 R=-2.13D-01 Trust test=-2.13D-01 RLast= 1.30D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 225 224 223 222 221 220 219 218 217 216 RFO step: Lambda=-3.21683306D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006228 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09949 A77 2.09204 -0.00000 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-0.00000 -0.00281 D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14131 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000391 0.000006 NO RMS Displacement 0.000062 0.000004 NO Predicted change in Energy=-2.219826D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720610 2.572123 2 9 0 -3.568664 -1.110777 1.745525 3 9 0 -7.012486 -1.111374 -1.421960 4 8 0 -0.870880 0.268603 -1.268150 5 7 0 -2.116359 2.042200 0.709433 6 7 0 1.546298 -1.023610 0.239133 7 7 0 -1.807960 2.736000 -0.408278 8 7 0 -3.470189 3.763727 0.716426 9 7 0 8.641659 0.969583 -1.663902 10 6 0 -1.557700 -0.217225 -0.142860 11 6 0 -0.888943 -1.569587 0.262742 12 6 0 -1.426297 0.804076 1.011931 13 6 0 -3.036612 -0.461814 -0.473749 14 6 0 -0.805627 -2.526583 -0.929577 15 6 0 0.475062 -1.390104 0.874462 16 6 0 -3.968622 -0.892774 0.471578 17 6 0 -3.517903 -0.264007 -1.770257 18 6 0 2.648256 -0.974223 1.063731 19 6 0 -5.305127 -1.117964 0.185347 20 6 0 -4.850779 -0.476846 -2.109083 21 6 0 -3.108892 2.666789 1.363120 22 6 0 2.400798 -1.320557 2.369778 23 6 0 -5.723950 -0.900679 -1.119184 24 6 0 3.942804 -0.566296 0.498536 25 6 0 -2.650048 3.756347 -0.360015 26 6 0 5.123704 -0.597753 1.256074 27 6 0 4.007683 -0.131702 -0.833803 28 6 0 6.332104 -0.203696 0.705798 29 6 0 5.211359 0.264063 -1.395367 30 6 0 6.383501 0.231353 -0.627059 31 6 0 7.628216 0.638214 -1.199032 32 1 0 -1.532972 -2.012619 1.028652 33 1 0 -0.366500 1.026398 1.160714 34 1 0 -1.844472 0.412612 1.939182 35 1 0 -0.148436 -2.116459 -1.697664 36 1 0 -1.795887 -2.689955 -1.362421 37 1 0 -0.407209 -3.492182 -0.607311 38 1 0 -1.058939 1.225523 -1.330630 39 1 0 -2.811913 0.059078 -2.526917 40 1 0 -5.991246 -1.450675 0.954971 41 1 0 -5.211354 -0.319962 -3.119390 42 1 0 -3.524100 2.297239 2.290456 43 1 0 3.083841 -1.358047 3.206303 44 1 0 -2.663299 4.517478 -1.128096 45 1 0 5.106119 -0.939098 2.285845 46 1 0 3.095962 -0.108396 -1.420044 47 1 0 7.239295 -0.232925 1.299848 48 1 0 5.250609 0.600032 -2.426182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617839 4.273519 6.296612 0.000000 5 N 5.082435 3.622697 6.201606 2.933888 0.000000 6 N 2.562503 5.332883 8.718928 3.128013 4.799524 7 N 5.939320 4.747276 6.551101 2.775887 1.351201 8 N 7.163245 4.982923 6.394307 4.786527 2.190105 9 N 9.353916 12.846948 15.793706 9.546538 11.068793 10 C 3.866023 2.899726 5.673649 1.405001 2.478609 11 C 2.834541 3.096782 6.367571 2.392258 3.840714 12 C 3.678923 2.965562 6.387353 2.407070 1.449358 13 C 5.018254 2.372638 4.138672 2.419706 2.918368 14 C 3.914626 4.098177 6.385167 2.816372 5.027737 15 C 1.750889 4.145901 7.836748 3.025501 4.303883 16 C 5.228884 1.352935 3.591432 3.737841 3.478724 17 C 6.258855 3.616673 3.612679 2.746364 3.664939 18 C 2.538597 6.255684 9.976342 4.400751 5.650300 19 C 6.534257 2.334420 2.344899 4.868036 4.519905 20 C 7.402940 4.111410 2.355364 4.135512 4.665476 21 C 5.965250 3.824607 6.104852 4.205184 1.342587 22 C 1.712817 6.005678 10.150416 5.144300 5.871081 23 C 7.495345 3.591094 1.340295 4.994167 5.001908 24 C 3.980067 7.633714 11.135699 5.195170 6.600166 25 C 7.080899 5.382011 6.622182 4.019267 2.089699 26 C 4.705557 8.721239 12.438761 6.561807 7.725716 27 C 4.975187 8.063036 11.079251 4.914191 6.679170 28 C 6.080283 9.996451 13.543608 7.483483 8.741888 29 C 6.293188 9.425719 12.301013 6.083570 7.828627 30 C 6.768106 10.318723 13.486559 7.282749 8.792781 31 C 8.193122 11.708950 14.746556 8.507410 10.028468 32 H 2.769297 2.339075 6.069829 3.304185 4.108990 33 H 3.283223 3.894017 7.443749 2.593845 2.073045 34 H 3.416221 2.308907 6.350447 3.354937 2.059554 35 H 4.380733 4.956300 6.942723 2.528820 5.192425 36 H 4.784356 3.910993 5.450538 3.101224 5.175767 37 H 3.818516 4.604533 7.068351 3.846453 5.940066 38 H 5.212974 4.606489 6.396416 0.977224 2.438637 39 H 6.468253 4.493885 4.498411 2.322931 3.858824 40 H 6.935514 2.570878 2.609187 5.840919 5.222567 41 H 8.358551 5.195308 2.598399 4.755335 5.460649 42 H 5.871172 3.451595 6.129397 4.880432 2.132232 43 H 2.447697 6.815484 11.109342 6.189228 6.696127 44 H 8.015000 6.383936 7.119393 4.613602 3.130920 45 H 4.437183 8.693289 12.674308 7.057899 7.971036 46 H 4.904182 7.445994 10.158084 3.987610 6.027273 47 H 6.780323 10.852705 14.535927 8.521800 9.646400 48 H 7.116507 9.905028 12.422595 6.238871 8.135364 6 7 8 9 10 6 N 0.000000 7 N 5.079848 0.000000 8 N 6.950650 2.254814 0.000000 9 N 7.611735 10.671990 12.655831 0.000000 10 C 3.229702 2.975670 4.499329 10.380221 0.000000 11 C 2.495805 4.453418 5.942465 10.049463 1.562252 12 C 3.574070 2.427959 3.608926 10.418791 1.547212 13 C 4.671925 3.426352 4.411315 11.825708 1.535088 14 C 3.025948 5.382490 7.026892 10.100179 2.552973 15 C 1.298271 4.886956 6.492453 8.871568 2.557872 16 C 5.521367 4.314001 4.689497 12.924699 2.578071 17 C 5.500980 3.711999 4.733763 12.222438 2.548138 18 C 1.377212 5.982510 7.746235 6.865802 4.440605 19 C 6.852286 5.237900 5.242132 14.222884 3.868109 20 C 6.836348 4.740660 5.279392 13.577047 3.844191 21 C 6.045923 2.198878 1.323639 12.252299 3.604401 22 C 2.314735 6.472008 7.940529 7.775838 4.816679 23 C 7.397070 5.391270 5.495960 14.497079 4.333354 24 C 2.453501 6.693187 8.587726 5.395767 5.548764 25 C 6.388762 1.323839 1.353296 11.703368 4.126700 26 C 3.743442 7.869685 9.652395 4.833095 6.836883 27 C 2.829330 6.498191 8.572989 4.834835 5.608760 28 C 4.877907 8.726032 10.574758 3.510855 7.935327 29 C 4.214542 7.507040 9.595655 3.512382 6.900765 30 C 5.071859 8.568615 10.553569 2.592162 7.968585 31 C 6.466816 9.698836 11.688131 1.163175 9.285921 32 H 3.329171 4.968880 6.100530 10.939217 2.143943 33 H 2.951380 2.731717 4.162120 9.440795 2.159829 34 H 4.055887 3.303034 3.920212 11.101863 2.194045 35 H 2.796001 5.287996 7.172061 9.316145 2.830288 36 H 4.063482 5.509221 6.983903 11.064605 2.767391 37 H 3.259832 6.386859 7.986384 10.144247 3.502097 38 H 3.782858 1.921797 4.055495 9.709695 1.934187 39 H 5.274206 3.558435 4.967598 11.522071 2.707974 40 H 7.583494 6.073432 5.796776 15.061144 4.731064 41 H 7.578961 5.317154 5.866998 13.988829 4.713754 42 H 6.398820 3.228128 2.151990 12.860999 4.013762 43 H 3.358569 7.331857 8.682590 7.747652 5.836289 44 H 7.091804 2.103190 2.149762 11.860722 4.960893 45 H 4.107128 8.280648 9.906195 5.634146 7.129249 46 H 2.447845 5.758707 7.916576 5.654756 4.826966 47 H 5.844699 9.673935 11.445813 3.492344 8.914525 48 H 4.843763 7.645763 9.794757 3.495262 7.227346 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073815 0.000000 15 C 1.505631 2.906629 3.874436 2.487229 0.000000 16 C 3.160081 3.103981 1.395712 3.825847 4.489541 17 C 3.570582 3.640905 1.397033 3.630762 4.920001 18 C 3.675298 4.446011 5.911357 4.279300 2.220710 19 C 4.439892 4.407131 2.451755 4.844870 5.827481 20 C 4.745080 4.807137 2.442487 4.685713 6.172533 21 C 4.907737 2.534592 3.628701 6.126385 5.435245 22 C 3.914590 4.583064 6.195847 4.756196 2.439112 23 C 5.072914 5.090939 2.798387 5.183572 6.530077 24 C 4.940442 5.564956 7.047588 5.331963 3.584022 25 C 5.644013 3.477888 4.237364 6.572784 6.146235 26 C 6.171150 6.702779 8.342753 6.607149 4.731101 27 C 5.219852 5.814684 7.061211 5.377041 4.120819 28 C 7.362437 7.829567 9.446206 7.682282 5.978374 29 C 6.582194 7.081326 8.330984 6.648968 5.506442 30 C 7.544771 8.000453 9.446826 7.705926 6.308196 31 C 8.919258 9.322021 10.745914 9.012117 7.718877 32 H 1.094381 2.818765 2.631186 2.151243 2.107961 33 H 2.796147 1.093038 3.466373 4.145579 2.574811 34 H 2.766333 1.089913 2.829851 4.236489 3.124684 35 H 2.165782 4.183821 3.546460 1.090898 2.744481 36 H 2.172309 4.240565 2.700693 1.093005 3.442451 37 H 2.164585 4.703011 4.014315 1.093149 2.718968 38 H 3.221858 2.408352 2.737251 3.781971 3.749279 39 H 3.759330 3.872777 2.130098 3.641747 4.947092 40 H 5.150420 5.091749 3.427674 5.621365 6.467093 41 H 5.628820 5.714712 3.427687 5.392113 7.030746 42 H 5.099806 2.874880 3.935841 6.405307 5.620928 43 H 4.948971 5.461812 7.197636 5.796459 3.499177 44 H 6.491158 4.460857 5.035960 7.287602 6.982770 45 H 6.358556 6.879969 8.610879 6.914318 4.862314 46 H 4.565776 5.215164 6.215210 4.616338 3.711691 47 H 8.302439 8.732167 10.430355 8.657480 6.875671 48 H 7.044973 7.512877 8.580067 6.978075 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643821 6.823300 0.000000 19 C 1.385238 2.783487 8.003033 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768881 4.309862 6.818457 4.531550 4.997279 22 C 6.660006 7.299809 1.373659 8.012120 8.564894 23 C 2.368916 2.386606 8.652419 1.387237 1.386348 24 C 7.918205 7.803906 1.470274 9.269663 9.172501 25 C 4.903520 4.348012 7.244127 5.577255 5.081572 26 C 9.130874 9.162284 2.511288 10.496552 10.527545 27 C 8.118170 7.584780 2.481636 9.420181 8.956439 28 C 10.326406 10.156630 3.780551 11.684687 11.534949 29 C 9.439057 8.753251 3.761651 10.724045 10.114591 30 C 10.470775 9.979484 4.273669 11.794266 11.353722 31 C 11.816155 11.197155 5.702636 13.125244 12.561723 32 H 2.738024 3.851167 4.308383 3.967459 4.817865 33 H 4.139253 4.493003 3.619482 5.471715 5.749789 34 H 2.893079 4.125303 4.782711 4.170700 5.120300 35 H 4.560356 3.845798 4.092859 5.579802 4.996962 36 H 3.363657 3.002814 5.346060 4.145058 3.845480 37 H 4.539227 4.631411 4.297484 5.500438 5.576099 38 H 4.025095 2.908346 4.931039 5.081361 4.228723 39 H 3.351862 1.084131 6.616186 3.867547 2.149133 40 H 2.153121 3.866843 8.653314 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698932 4.800980 7.092623 4.389436 5.367640 43 H 7.578419 8.339431 2.219835 8.919563 9.591039 44 H 5.790825 4.899523 7.948302 6.361022 5.539917 45 H 9.254439 9.554134 2.745157 10.622530 10.893525 46 H 7.355394 6.624958 2.668190 8.612480 7.985062 47 H 11.257834 11.186770 4.656491 12.624893 12.563844 48 H 9.778533 8.835361 4.629256 11.008867 10.163575 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072197 8.852157 0.000000 24 C 7.805560 2.539338 9.806883 0.000000 25 C 2.089705 7.664057 5.631438 7.930199 0.000000 26 C 8.856881 3.029356 11.108790 1.403345 9.055449 27 C 7.956360 3.776028 9.766137 1.402929 7.724427 28 C 9.889599 4.412638 12.213304 2.425529 9.874055 29 C 9.088945 4.958487 11.000631 2.426025 8.664278 30 C 9.999885 5.220285 12.170212 2.803607 9.700614 31 C 11.223424 6.625638 13.440793 4.232593 10.773552 32 H 4.948965 4.213326 4.838792 5.688321 6.037982 33 H 3.201962 3.824654 6.133011 4.641687 3.870378 34 H 2.648003 4.605605 5.111623 6.043697 4.137128 35 H 6.404074 4.865813 5.735776 4.895359 6.522057 36 H 6.152012 5.780720 4.323233 6.395754 6.579454 37 H 7.008181 4.632917 5.936803 5.357828 7.591617 38 H 3.679109 5.669685 5.131059 5.619066 3.143054 39 H 4.692626 7.283775 3.373841 7.427696 4.288527 40 H 5.042624 8.511464 2.162420 9.983778 6.325019 41 H 5.782207 9.438062 2.144950 9.846252 5.548940 42 H 1.081164 6.942561 5.166397 8.195454 3.149278 43 H 7.612265 1.080614 9.823248 2.949015 8.470722 44 H 3.135245 8.483092 6.222868 8.493014 1.081409 45 H 9.018883 2.733371 11.352801 2.164892 9.444888 46 H 7.344921 4.039225 8.860534 2.146571 7.005464 47 H 10.746968 5.073336 13.203913 3.408825 10.792059 48 H 9.408058 5.900111 11.153534 3.409494 8.755099 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140475 8.076872 7.519650 8.393291 33 H 5.726195 4.944974 6.825788 6.182816 7.027855 34 H 7.074104 6.498725 8.292012 7.805513 8.620788 35 H 6.231091 4.686026 7.171659 5.872450 7.023149 36 H 7.688600 6.364395 8.747758 7.604525 8.716490 37 H 6.514670 5.552963 7.612932 6.804316 7.744602 38 H 6.945535 5.268734 7.798540 6.343913 7.541440 39 H 8.815694 7.029219 9.702193 8.105265 9.391208 40 H 11.151693 10.242948 12.388786 11.574229 12.588345 41 H 11.226543 9.499999 12.161291 10.580467 11.872503 42 H 9.177987 8.508143 10.291286 9.696769 10.532822 43 H 2.922753 4.322021 4.258670 5.322870 5.301756 44 H 9.617031 8.136552 10.323271 8.953949 10.023298 45 H 1.085013 3.404505 2.130822 3.874273 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793715 0.000000 33 H 8.344733 3.257871 0.000000 34 H 9.981538 2.609185 1.779648 0.000000 35 H 8.265179 3.059496 4.253872 4.743352 0.000000 36 H 9.995856 2.499027 4.713877 4.530879 1.776340 37 H 9.054191 2.476453 4.852333 4.878295 1.774386 38 H 8.707980 4.034412 2.593437 3.459705 3.483185 39 H 10.540160 4.309257 4.529280 4.583337 3.537618 40 H 13.946073 4.494155 6.149471 4.651478 6.451215 41 H 13.017697 5.796709 6.603377 6.120598 5.557144 42 H 11.802671 4.912395 3.586333 2.548797 6.839659 43 H 6.636519 5.146415 4.666355 5.387865 5.922136 44 H 10.998591 6.969317 4.764617 5.189278 7.117449 45 H 4.581839 6.841821 5.922724 7.089288 6.698124 46 H 4.598653 5.572181 4.465055 5.996977 3.825638 47 H 2.674798 8.955083 7.710601 9.129089 8.192151 48 H 2.675887 8.048527 6.678288 8.332568 6.087672 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984353 4.817124 0.000000 39 H 3.153656 4.698823 2.421696 0.000000 40 H 4.950470 6.147353 6.059179 4.950865 0.000000 41 H 4.513227 6.281188 4.778152 2.500402 4.299670 42 H 6.418904 7.185363 4.509751 5.359445 4.681580 43 H 6.816081 5.593354 6.664925 8.344937 9.350630 44 H 7.263223 8.337614 3.667691 4.675053 7.143756 45 H 8.000815 6.729441 7.468094 9.319564 11.188586 46 H 5.531542 4.937889 4.364692 6.013002 9.487874 47 H 9.734433 8.528132 8.826504 10.759004 13.290939 48 H 7.849122 7.215637 6.434429 8.081277 11.917085 41 42 43 44 45 41 H 0.000000 42 H 6.242035 0.000000 43 H 10.483428 7.606890 0.000000 44 H 5.818820 4.166165 9.291848 0.000000 45 H 11.664054 9.217081 2.261056 10.089255 0.000000 46 H 8.481982 7.961162 4.792167 7.392769 4.297024 47 H 13.211960 11.101067 4.708319 11.248227 2.453835 48 H 10.525189 10.105578 6.344592 8.925321 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740321 0.0625456 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5804288273 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1665. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 2532 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2773. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1348 327. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000481 -0.000002421 -0.000001524 2 9 0.000000318 -0.000001805 -0.000000203 3 9 -0.000000184 0.000001073 0.000000210 4 8 -0.000000159 0.000001061 0.000000467 5 7 -0.000000080 -0.000000686 0.000002362 6 7 -0.000000034 -0.000000250 -0.000001130 7 7 -0.000000052 0.000000346 0.000002974 8 7 -0.000000101 -0.000000949 0.000004320 9 7 -0.000000426 0.000001723 -0.000000416 10 6 -0.000000047 0.000000093 0.000000189 11 6 0.000000130 -0.000000398 -0.000001260 12 6 0.000000205 -0.000001104 0.000001091 13 6 -0.000000047 0.000000307 0.000000101 14 6 -0.000000115 0.000000843 -0.000002173 15 6 0.000000263 -0.000000624 -0.000001321 16 6 0.000000093 -0.000000455 -0.000000219 17 6 -0.000000284 0.000001501 0.000000437 18 6 0.000000217 -0.000000953 -0.000001250 19 6 -0.000000018 -0.000000389 -0.000000122 20 6 -0.000000299 0.000001812 0.000000455 21 6 0.000000147 -0.000001287 0.000002994 22 6 0.000000352 -0.000002128 -0.000001518 23 6 -0.000000144 0.000000838 0.000000327 24 6 0.000000132 -0.000000354 -0.000001030 25 6 -0.000000121 0.000000181 0.000003948 26 6 0.000000330 -0.000000968 -0.000001324 27 6 -0.000000085 0.000000905 -0.000000885 28 6 0.000000008 -0.000000461 -0.000001205 29 6 -0.000000162 0.000001406 -0.000000488 30 6 -0.000000080 0.000000790 -0.000000806 31 6 -0.000000225 0.000001328 -0.000000621 32 1 0.000000308 -0.000001035 -0.000001485 33 1 0.000000192 -0.000001132 0.000001093 34 1 0.000000309 -0.000001819 0.000000746 35 1 -0.000000225 0.000001533 -0.000001855 36 1 -0.000000122 0.000001186 -0.000002098 37 1 0.000000003 0.000000528 -0.000003097 38 1 -0.000000310 0.000001242 0.000001361 39 1 -0.000000426 0.000002253 0.000000601 40 1 0.000000235 -0.000001094 -0.000000232 41 1 -0.000000521 0.000002717 0.000000630 42 1 0.000000361 -0.000002182 0.000002711 43 1 0.000000581 -0.000002912 -0.000001703 44 1 -0.000000353 0.000000990 0.000004714 45 1 0.000000426 -0.000001980 -0.000001618 46 1 -0.000000244 0.000001376 -0.000000569 47 1 0.000000219 -0.000001013 -0.000001311 48 1 -0.000000447 0.000002367 -0.000000271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004714 RMS 0.000001282 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 0.000000050 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= -1.36D-12 DEPred=-2.22D-11 R= 6.15D-02 Trust test= 6.15D-02 RLast= 1.60D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 226 225 224 223 222 221 220 219 218 217 RFO step: Lambda=-4.81933932D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39537 0.60463 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000224 0.000006 NO RMS Displacement 0.000034 0.000004 NO Predicted change in Energy=-2.673812D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720592 2.572122 2 9 0 -3.568666 -1.110790 1.745517 3 9 0 -7.012479 -1.111378 -1.421979 4 8 0 -0.870879 0.268624 -1.268139 5 7 0 -2.116375 2.042199 0.709453 6 7 0 1.546302 -1.023604 0.239130 7 7 0 -1.807977 2.736010 -0.408250 8 7 0 -3.470221 3.763713 0.716454 9 7 0 8.641674 0.969534 -1.663919 10 6 0 -1.557700 -0.217216 -0.142856 11 6 0 -0.888938 -1.569578 0.262737 12 6 0 -1.426306 0.804077 1.011943 13 6 0 -3.036611 -0.461809 -0.473751 14 6 0 -0.805619 -2.526566 -0.929588 15 6 0 0.475065 -1.390093 0.874459 16 6 0 -3.968622 -0.892779 0.471571 17 6 0 -3.517899 -0.263994 -1.770259 18 6 0 2.648260 -0.974215 1.063730 19 6 0 -5.305126 -1.117973 0.185333 20 6 0 -4.850773 -0.476835 -2.109090 21 6 0 -3.108917 2.666773 1.363141 22 6 0 2.400799 -1.320542 2.369777 23 6 0 -5.723945 -0.900680 -1.119197 24 6 0 3.942809 -0.566296 0.498533 25 6 0 -2.650075 3.756350 -0.359983 26 6 0 5.123701 -0.597703 1.256087 27 6 0 4.007700 -0.131760 -0.833825 28 6 0 6.332103 -0.203659 0.705808 29 6 0 5.211378 0.263992 -1.395393 30 6 0 6.383512 0.231329 -0.627068 31 6 0 7.628230 0.638177 -1.199045 32 1 0 -1.532966 -2.012618 1.028645 33 1 0 -0.366511 1.026405 1.160730 34 1 0 -1.844480 0.412604 1.939191 35 1 0 -0.148431 -2.116435 -1.697672 36 1 0 -1.795880 -2.689939 -1.362432 37 1 0 -0.407198 -3.492165 -0.607328 38 1 0 -1.058945 1.225543 -1.330614 39 1 0 -2.811908 0.059100 -2.526915 40 1 0 -5.991245 -1.450693 0.954953 41 1 0 -5.211345 -0.319946 -3.119398 42 1 0 -3.524125 2.297213 2.290472 43 1 0 3.083841 -1.358034 3.206303 44 1 0 -2.663329 4.517487 -1.128058 45 1 0 5.106107 -0.938997 2.285875 46 1 0 3.095986 -0.108492 -1.420079 47 1 0 7.239286 -0.232849 1.299871 48 1 0 5.250638 0.599913 -2.426222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082423 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332890 8.718929 3.128016 4.799537 7 N 5.939308 4.747274 6.551098 2.775889 1.351201 8 N 7.163233 4.982915 6.394295 4.786527 2.190105 9 N 9.353917 12.846962 15.793709 9.546549 11.068836 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965561 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098175 6.385163 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025498 4.303884 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255690 9.976344 4.400750 5.650310 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824600 6.104844 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144294 5.871078 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633722 11.135701 5.195173 6.600185 25 C 7.080887 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721241 12.438760 6.561801 7.725710 27 C 4.975189 8.063053 11.079256 4.914211 6.679229 28 C 6.080284 9.996455 13.543607 7.483480 8.741892 29 C 6.293189 9.425738 12.301018 6.083590 7.828689 30 C 6.768107 10.318736 13.486561 7.282758 8.792817 31 C 8.193123 11.708963 14.746559 8.507420 10.028508 32 H 2.769297 2.339076 6.069832 3.304185 4.108988 33 H 3.283210 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956298 6.942716 2.528821 5.192427 36 H 4.784361 3.910989 5.450533 3.101228 5.175766 37 H 3.818526 4.604532 7.068348 3.846454 5.940066 38 H 5.212965 4.606488 6.396414 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871160 3.451585 6.129388 4.880431 2.132232 43 H 2.447697 6.815488 11.109343 6.189222 6.696125 44 H 8.014988 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693285 12.674306 7.057885 7.971003 46 H 4.904183 7.446018 10.158093 3.987646 6.027361 47 H 6.780323 10.852706 14.535924 8.521792 9.646390 48 H 7.116509 9.905051 12.422602 6.238900 8.135449 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950666 2.254814 0.000000 9 N 7.611734 10.672036 12.655893 0.000000 10 C 3.229707 2.975671 4.499327 10.380234 0.000000 11 C 2.495805 4.453419 5.942463 10.049461 1.562252 12 C 3.574082 2.427959 3.608926 10.418822 1.547212 13 C 4.671928 3.426351 4.411309 11.825717 1.535088 14 C 3.025943 5.382492 7.026888 10.100164 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521371 4.313998 4.689487 12.924709 2.578071 17 C 5.500980 3.711998 4.733756 12.222443 2.548138 18 C 1.377212 5.982519 7.746248 6.865803 4.440607 19 C 6.852289 5.237898 5.242120 14.222892 3.868109 20 C 6.836349 4.740658 5.279382 13.577050 3.844191 21 C 6.045937 2.198878 1.323639 12.252351 3.604399 22 C 2.314734 6.472005 7.940529 7.775839 4.816676 23 C 7.397071 5.391267 5.495948 14.497084 4.333354 24 C 2.453501 6.693207 8.587752 5.395767 5.548770 25 C 6.388777 1.323839 1.353296 11.703426 4.126699 26 C 3.743444 7.869677 9.652391 4.833095 6.836880 27 C 2.829328 6.498255 8.573061 4.834835 5.608781 28 C 4.877908 8.726035 10.574767 3.510855 7.935327 29 C 4.214540 7.507109 9.595734 3.512382 6.900785 30 C 5.071859 8.568652 10.553617 2.592162 7.968595 31 C 6.466815 9.698879 11.688187 1.163175 9.285932 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951396 2.731717 4.162122 9.440830 2.159829 34 H 4.055898 3.303034 3.920211 11.101892 2.194045 35 H 2.795997 5.287999 7.172060 9.316131 2.830288 36 H 4.063478 5.509223 6.983897 11.064591 2.767391 37 H 3.259823 6.386860 7.986381 10.144222 3.502097 38 H 3.782866 1.921800 4.055496 9.709719 1.934187 39 H 5.274206 3.558436 4.967593 11.522075 2.707974 40 H 7.583497 6.073429 5.796764 15.061153 4.731064 41 H 7.578961 5.317152 5.866988 13.988829 4.713754 42 H 6.398834 3.228127 2.151990 12.861051 4.013759 43 H 3.358569 7.331854 8.682590 7.747654 5.836286 44 H 7.091819 2.103190 2.149762 11.860785 4.960892 45 H 4.107132 8.280613 9.906158 5.634145 7.129238 46 H 2.447841 5.758806 7.916680 5.654755 4.826999 47 H 5.844701 9.673922 11.445804 3.492344 8.914521 48 H 4.843760 7.645859 9.794867 3.495262 7.227374 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446019 5.911358 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844867 5.827482 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914589 4.583061 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183568 6.530078 24 C 4.940442 5.564972 7.047593 5.331957 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702774 8.342751 6.607157 4.731102 27 C 5.219850 5.814729 7.061225 5.377016 4.120818 28 C 7.362438 7.829570 9.446206 7.682285 5.978375 29 C 6.582191 7.081371 8.330999 6.648943 5.506441 30 C 7.544770 8.000479 9.446834 7.705914 6.308196 31 C 8.919257 9.322049 10.745922 9.012104 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829853 4.236489 3.124686 35 H 2.165782 4.183823 3.546457 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621362 6.467095 41 H 5.628820 5.714712 3.427687 5.392111 7.030745 42 H 5.099803 2.874880 3.935835 6.405302 5.620929 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358561 6.879944 8.610871 6.914339 4.862318 46 H 4.565771 5.215231 6.215232 4.616296 3.711689 47 H 8.302441 8.732159 10.430351 8.657490 6.875673 48 H 7.044969 7.512938 8.580087 6.978039 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309856 6.818469 4.531541 4.997272 22 C 6.660007 7.299807 1.373659 8.012122 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918211 7.803907 1.470274 9.269668 9.172502 25 C 4.903513 4.348006 7.244138 5.577247 5.081565 26 C 9.130874 9.162280 2.511288 10.496552 10.527542 27 C 8.118184 7.584789 2.481637 9.420192 8.956445 28 C 10.326408 10.156628 3.780551 11.684689 11.534946 29 C 9.439072 8.753261 3.761651 10.724056 10.114597 30 C 10.470784 9.979487 4.273669 11.794272 11.353724 31 C 11.816165 11.197159 5.702636 13.125252 12.561725 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619492 5.471715 5.749788 34 H 2.893080 4.125305 4.782719 4.170701 5.120301 35 H 4.560352 3.845793 4.092858 5.579797 4.996956 36 H 3.363652 3.002813 5.346059 4.145053 3.845478 37 H 4.539226 4.631410 4.297479 5.500436 5.576098 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698922 4.800974 7.092635 4.389426 5.367633 43 H 7.578421 8.339428 2.219835 8.919565 9.591038 44 H 5.790819 4.899518 7.948314 6.361014 5.539909 45 H 9.254434 9.554127 2.745158 10.622527 10.893520 46 H 7.355415 6.624974 2.668190 8.612495 7.985073 47 H 11.257833 11.186764 4.656491 12.624892 12.563840 48 H 9.778552 8.835375 4.629256 11.008882 10.163585 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072188 8.852157 0.000000 24 C 7.805583 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631430 7.930223 0.000000 26 C 8.856877 3.029355 11.108788 1.403345 9.055443 27 C 7.956424 3.776030 9.766145 1.402929 7.724499 28 C 9.889607 4.412638 12.213303 2.425529 9.874062 29 C 9.089015 4.958489 11.000638 2.426025 8.664357 30 C 9.999927 5.220287 12.170216 2.803607 9.700659 31 C 11.223472 6.625640 13.440797 4.232593 10.773605 32 H 4.948961 4.213325 4.838795 5.688320 6.037980 33 H 3.201964 3.824651 6.133011 4.641706 3.870379 34 H 2.648002 4.605604 5.111624 6.043712 4.137127 35 H 6.404072 4.865816 5.735770 4.895354 6.522058 36 H 6.152006 5.780722 4.323229 6.395749 6.579452 37 H 7.008178 4.632920 5.936801 5.357817 7.591617 38 H 3.679109 5.669680 5.131057 5.619076 3.143056 39 H 4.692622 7.283771 3.373841 7.427696 4.288524 40 H 5.042614 8.511467 2.162420 9.983783 6.325011 41 H 5.782201 9.438060 2.144950 9.846251 5.548934 42 H 1.081164 6.942562 5.166388 8.195477 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470720 44 H 3.135245 8.483090 6.222860 8.493039 1.081409 45 H 9.018849 2.733370 11.352798 2.164892 9.444850 46 H 7.345014 4.039228 8.860546 2.146571 7.005570 47 H 10.746959 5.073336 13.203910 3.408825 10.792047 48 H 9.408153 5.900114 11.153545 3.409494 8.755209 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140472 8.076872 7.519647 8.393289 33 H 5.726189 4.945029 6.825792 6.182870 7.027886 34 H 7.074100 6.498766 8.292016 7.805554 8.620812 35 H 6.231100 4.685999 7.171663 5.872424 7.023138 36 H 7.688607 6.364373 8.747760 7.604503 8.716480 37 H 6.514680 5.552922 7.612935 6.804275 7.744582 38 H 6.945528 5.268772 7.798540 6.343953 7.541459 39 H 8.815689 7.029227 9.702189 8.105273 9.391210 40 H 11.151694 10.242959 12.388788 11.574240 12.588352 41 H 11.226539 9.500002 12.161288 10.580470 11.872503 42 H 9.177984 8.508204 10.291295 9.696835 10.532863 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617024 8.136627 10.323278 8.954033 10.023346 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344767 3.257871 0.000000 34 H 9.981565 2.609183 1.779648 0.000000 35 H 8.265165 3.059497 4.253876 4.743353 0.000000 36 H 9.995844 2.499027 4.713879 4.530877 1.776339 37 H 9.054168 2.476453 4.852335 4.878295 1.774386 38 H 8.708003 4.034412 2.593437 3.459705 3.483186 39 H 10.540163 4.309259 4.529279 4.583338 3.537613 40 H 13.946081 4.494157 6.149471 4.651479 6.451210 41 H 13.017697 5.796712 6.603376 6.120599 5.557138 42 H 11.802718 4.912389 3.586335 2.548796 6.839656 43 H 6.636522 5.146414 4.666352 5.387864 5.922139 44 H 10.998648 6.969315 4.764618 5.189277 7.117450 45 H 4.581838 6.841826 5.922694 7.089265 6.698147 46 H 4.598652 5.572175 4.465137 5.997036 3.825589 47 H 2.674798 8.955085 7.710592 9.129082 8.192162 48 H 2.675887 8.048521 6.678359 8.332623 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817125 0.000000 39 H 3.153657 4.698823 2.421694 0.000000 40 H 4.950464 6.147350 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418896 7.185359 4.509751 5.359442 4.681569 43 H 6.816083 5.593357 6.664920 8.344933 9.350634 44 H 7.263222 8.337615 3.667693 4.675050 7.143748 45 H 8.000835 6.729474 7.468072 9.319555 11.188584 46 H 5.531505 4.937824 4.364757 6.013018 9.487889 47 H 9.734442 8.528146 8.826494 10.758997 13.290939 48 H 7.849088 7.215579 6.434486 8.081291 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242028 0.000000 43 H 10.483426 7.606892 0.000000 44 H 5.818813 4.166165 9.291846 0.000000 45 H 11.664048 9.217049 2.261049 10.089216 0.000000 46 H 8.481989 7.961248 4.792172 7.392879 4.297025 47 H 13.211954 11.101060 4.708317 11.248214 2.453834 48 H 10.525194 10.105667 6.344597 8.925440 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799911931 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 208. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 3060. Iteration 1 A^-1*A deviation from orthogonality is 2.21D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000490 -0.000002367 -0.000001624 2 9 0.000000311 -0.000001746 -0.000000388 3 9 -0.000000215 0.000001081 0.000000223 4 8 -0.000000222 0.000001138 0.000000480 5 7 0.000000166 -0.000000795 0.000002233 6 7 0.000000076 -0.000000174 -0.000001108 7 7 -0.000000237 0.000000311 0.000003006 8 7 0.000000017 -0.000000694 0.000004032 9 7 -0.000000306 0.000001788 -0.000000468 10 6 0.000000002 0.000000093 0.000000134 11 6 0.000000122 -0.000000302 -0.000001210 12 6 0.000000136 -0.000000977 0.000001068 13 6 -0.000000064 0.000000317 0.000000181 14 6 -0.000000089 0.000000819 -0.000002123 15 6 0.000000172 -0.000000813 -0.000001296 16 6 0.000000135 -0.000000576 -0.000000002 17 6 -0.000000310 0.000001515 0.000000392 18 6 0.000000246 -0.000000943 -0.000001227 19 6 0.000000051 -0.000000355 -0.000000077 20 6 -0.000000339 0.000001789 0.000000448 21 6 0.000000161 -0.000001409 0.000003083 22 6 0.000000438 -0.000002130 -0.000001590 23 6 -0.000000143 0.000000848 0.000000205 24 6 0.000000069 -0.000000366 -0.000001113 25 6 -0.000000181 0.000000231 0.000004036 26 6 0.000000218 -0.000001027 -0.000001347 27 6 -0.000000130 0.000000875 -0.000000682 28 6 0.000000121 -0.000000494 -0.000001151 29 6 -0.000000285 0.000001440 -0.000000554 30 6 -0.000000127 0.000000747 -0.000000751 31 6 -0.000000175 0.000001342 -0.000000629 32 1 0.000000236 -0.000001024 -0.000001523 33 1 0.000000167 -0.000001114 0.000001096 34 1 0.000000309 -0.000001877 0.000000777 35 1 -0.000000214 0.000001552 -0.000001862 36 1 -0.000000152 0.000001185 -0.000002114 37 1 0.000000008 0.000000527 -0.000003086 38 1 -0.000000261 0.000001163 0.000001406 39 1 -0.000000421 0.000002238 0.000000606 40 1 0.000000205 -0.000001088 -0.000000250 41 1 -0.000000508 0.000002710 0.000000665 42 1 0.000000290 -0.000002267 0.000002854 43 1 0.000000568 -0.000002899 -0.000001705 44 1 -0.000000331 0.000000933 0.000004735 45 1 0.000000419 -0.000001993 -0.000001642 46 1 -0.000000232 0.000001400 -0.000000542 47 1 0.000000231 -0.000001012 -0.000001349 48 1 -0.000000420 0.000002399 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004735 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000106 RMS 0.000000019 Search for a local minimum. Step number 227 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 227 DE= 4.09D-12 DEPred=-2.67D-11 R=-1.53D-01 Trust test=-1.53D-01 RLast= 9.66D-05 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 227 226 225 224 223 222 221 220 219 218 RFO step: Lambda=-5.36906253D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.71209 0.28791 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000906 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 -0.00000 0.00000 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0.00000 1.92778 A55 2.14421 0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 -0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A59 2.25351 -0.00000 -0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 -0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 -0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 -0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 -0.00000 0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 -0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 -0.00000 0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 -0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 -0.00000 0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 -0.00000 0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 0.00000 2.09123 A82 2.09491 0.00000 -0.00000 0.00000 0.00000 2.09491 A83 2.09704 0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 -0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 -0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 -0.00000 0.00000 1.40478 D8 3.11190 0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 -0.00000 -0.00000 -0.98591 D11 1.09986 -0.00000 0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 0.00000 0.00000 -0.00000 -0.00000 -3.12375 D13 2.11949 0.00000 0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 -0.00000 0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 -0.00000 -0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 -0.00000 0.00000 -0.00000 -3.13929 D18 -3.11303 0.00000 -0.00000 0.00000 0.00000 -3.11303 D19 0.03548 0.00000 -0.00000 0.00000 0.00000 0.03548 D20 -0.00695 0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 -0.00000 -0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 -0.00000 0.00000 -0.00000 -0.00000 -3.13421 D24 0.00544 -0.00000 -0.00000 -0.00000 -0.00000 0.00544 D25 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 0.00000 0.00000 -0.00812 D29 3.13844 -0.00000 -0.00000 0.00000 0.00000 3.13844 D30 -0.91568 0.00000 0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 -0.00000 0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 0.00000 0.00000 -0.00000 -0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81756 -0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 0.00000 0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 -0.00000 -0.00000 0.00000 -0.00000 1.16051 D40 -0.92406 0.00000 -0.00000 0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 -0.00000 0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 -0.00000 0.00000 -0.00000 -3.07199 D43 1.12663 -0.00000 -0.00000 0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 -0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 -0.00000 0.00000 -0.00000 -0.96637 D46 -3.05094 -0.00000 -0.00000 0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 -0.00000 0.00000 -0.00000 1.13228 D48 -3.09425 -0.00000 -0.00000 0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 -0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 0.00000 -0.00000 0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 -0.00000 0.00000 -0.00000 -2.00633 D52 -0.98340 -0.00000 -0.00000 -0.00000 -0.00000 -0.98340 D53 2.16437 -0.00000 0.00000 -0.00000 -0.00000 2.16437 D54 1.12674 0.00000 0.00000 -0.00000 -0.00000 1.12674 D55 -0.97579 0.00000 0.00000 -0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 -0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 -0.00000 -0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 -0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 0.00000 -0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 0.00000 -0.00000 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0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13584 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05097 0.00000 0.00001 0.00000 0.00002 -3.05096 D90 0.09122 0.00000 0.00001 0.00000 0.00001 0.09123 D91 0.09487 0.00000 0.00001 0.00000 0.00002 0.09489 D92 -3.04612 0.00000 0.00001 0.00000 0.00002 -3.04611 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 -0.00000 0.00000 -3.13679 D102 0.01185 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 -0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13762 -0.00000 -0.00000 0.00000 -0.00000 3.13762 D106 -0.00199 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 -0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 -0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 -0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000058 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.377542D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720582 2.572127 2 9 0 -3.568669 -1.110790 1.745517 3 9 0 -7.012476 -1.111384 -1.421985 4 8 0 -0.870878 0.268626 -1.268136 5 7 0 -2.116380 2.042200 0.709453 6 7 0 1.546303 -1.023602 0.239132 7 7 0 -1.807979 2.736012 -0.408249 8 7 0 -3.470228 3.763712 0.716450 9 7 0 8.641676 0.969526 -1.663924 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888937 -1.569575 0.262742 12 6 0 -1.426309 0.804080 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805618 -2.526564 -0.929583 15 6 0 0.475066 -1.390089 0.874463 16 6 0 -3.968622 -0.892780 0.471570 17 6 0 -3.517896 -0.263995 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117976 0.185330 20 6 0 -4.850770 -0.476838 -2.109092 21 6 0 -3.108925 2.666773 1.363138 22 6 0 2.400800 -1.320534 2.369780 23 6 0 -5.723943 -0.900684 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650079 3.756350 -0.359985 26 6 0 5.123705 -0.597719 1.256081 27 6 0 4.007698 -0.131747 -0.833821 28 6 0 6.332108 -0.203676 0.705801 29 6 0 5.211377 0.264004 -1.395390 30 6 0 6.383514 0.231326 -0.627071 31 6 0 7.628231 0.638171 -1.199049 32 1 0 -1.532964 -2.012615 1.028649 33 1 0 -0.366514 1.026408 1.160734 34 1 0 -1.844484 0.412606 1.939193 35 1 0 -0.148430 -2.116433 -1.697668 36 1 0 -1.795878 -2.689940 -1.362426 37 1 0 -0.407194 -3.492163 -0.607322 38 1 0 -1.058945 1.225545 -1.330611 39 1 0 -2.811905 0.059100 -2.526914 40 1 0 -5.991245 -1.450697 0.954949 41 1 0 -5.211341 -0.319950 -3.119401 42 1 0 -3.524135 2.297212 2.290467 43 1 0 3.083843 -1.358023 3.206306 44 1 0 -2.663332 4.517487 -1.128060 45 1 0 5.106114 -0.939025 2.285865 46 1 0 3.095982 -0.108466 -1.420071 47 1 0 7.239293 -0.232880 1.299859 48 1 0 5.250634 0.599935 -2.426216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082421 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799541 7 N 5.939305 4.747275 6.551099 2.775889 1.351201 8 N 7.163232 4.982915 6.394293 4.786526 2.190105 9 N 9.353916 12.846965 15.793708 9.546549 11.068844 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678910 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144292 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135700 5.195172 6.600191 25 C 7.080885 5.382007 6.622174 4.019268 2.089699 26 C 4.705557 8.721247 12.438761 6.561803 7.725723 27 C 4.975189 8.063054 11.079254 4.914207 6.679226 28 C 6.080283 9.996461 13.543608 7.483482 8.741906 29 C 6.293189 9.425739 12.301015 6.083588 7.828688 30 C 6.768107 10.318739 13.486560 7.282758 8.792824 31 C 8.193123 11.708967 14.746557 8.507420 10.028515 32 H 2.769297 2.339077 6.069833 3.304185 4.108988 33 H 3.283207 3.894019 7.443749 2.593844 2.073045 34 H 3.416210 2.308909 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942712 2.528821 5.192426 36 H 4.784362 3.910986 5.450530 3.101230 5.175766 37 H 3.818528 4.604531 7.068347 3.846454 5.940066 38 H 5.212962 4.606489 6.396414 0.977224 2.438638 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609188 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871161 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696125 44 H 8.014986 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693293 12.674308 7.057888 7.971022 46 H 4.904183 7.446017 10.158089 3.987638 6.027350 47 H 6.780323 10.852713 14.535926 8.521795 9.646408 48 H 7.116508 9.905051 12.422598 6.238896 8.135443 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611734 10.672043 12.655903 0.000000 10 C 3.229708 2.975671 4.499326 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418828 1.547212 13 C 4.671928 3.426352 4.411307 11.825718 1.535088 14 C 3.025941 5.382493 7.026887 10.100162 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689486 12.924711 2.578071 17 C 5.500980 3.711998 4.733753 12.222442 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242119 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577048 3.844191 21 C 6.045941 2.198878 1.323639 12.252362 3.604398 22 C 2.314734 6.472004 7.940531 7.775839 4.816676 23 C 7.397071 5.391269 5.495947 14.497083 4.333354 24 C 2.453501 6.693211 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703435 4.126699 26 C 3.743443 7.869689 9.652408 4.833095 6.836884 27 C 2.829328 6.498250 8.573058 4.834835 5.608779 28 C 4.877908 8.726047 10.574785 3.510855 7.935331 29 C 4.214541 7.507106 9.595733 3.512382 6.900785 30 C 5.071859 8.568658 10.553627 2.592162 7.968597 31 C 6.466815 9.698885 11.688197 1.163175 9.285934 32 H 3.329170 4.968880 6.100526 10.939215 2.143944 33 H 2.951401 2.731716 4.162122 9.440838 2.159829 34 H 4.055902 3.303034 3.920211 11.101899 2.194045 35 H 2.795996 5.287999 7.172058 9.316128 2.830287 36 H 4.063477 5.509224 6.983895 11.064589 2.767392 37 H 3.259820 6.386861 7.986380 10.144217 3.502097 38 H 3.782866 1.921800 4.055495 9.709722 1.934187 39 H 5.274205 3.558436 4.967590 11.522072 2.707974 40 H 7.583498 6.073430 5.796763 15.061154 4.731064 41 H 7.578959 5.317153 5.866985 13.988825 4.713754 42 H 6.398838 3.228127 2.151990 12.861063 4.013758 43 H 3.358569 7.331852 8.682592 7.747654 5.836286 44 H 7.091821 2.103190 2.149761 11.860793 4.960892 45 H 4.107131 8.280630 9.906183 5.634146 7.129243 46 H 2.447842 5.758791 7.916666 5.654755 4.826994 47 H 5.844700 9.673939 11.445828 3.492344 8.914526 48 H 4.843761 7.645851 9.794859 3.495262 7.227371 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702785 8.342753 6.607150 4.731102 27 C 5.219850 5.814728 7.061223 5.377019 4.120819 28 C 7.362437 7.829581 9.446208 7.682279 5.978374 29 C 6.582191 7.081371 8.330997 6.648945 5.506441 30 C 7.544770 8.000485 9.446834 7.705912 6.308196 31 C 8.919256 9.322056 10.745923 9.012101 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358558 6.879959 8.610875 6.914330 4.862316 46 H 4.565772 5.215224 6.215228 4.616303 3.711690 47 H 8.302440 8.732173 10.430355 8.657482 6.875672 48 H 7.044970 7.512935 8.580084 6.978044 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818475 4.531539 4.997269 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081565 26 C 9.130878 9.162281 2.511288 10.496555 10.527542 27 C 8.118184 7.584786 2.481637 9.420191 8.956442 28 C 10.326411 10.156628 3.780551 11.684692 11.534946 29 C 9.439071 8.753258 3.761651 10.724055 10.114594 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893080 4.125304 4.782725 4.170701 5.120301 35 H 4.560350 3.845790 4.092857 5.579794 4.996953 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092642 4.389423 5.367629 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790820 4.899518 7.948316 6.361015 5.539910 45 H 9.254439 9.554128 2.745158 10.622531 10.893521 46 H 7.355412 6.624968 2.668191 8.612492 7.985068 47 H 11.257838 11.186766 4.656491 12.624896 12.563841 48 H 9.778550 8.835371 4.629256 11.008880 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805591 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631430 7.930227 0.000000 26 C 8.856894 3.029356 11.108790 1.403345 9.055457 27 C 7.956423 3.776029 9.766142 1.402929 7.724494 28 C 9.889624 4.412638 12.213304 2.425529 9.874076 29 C 9.089015 4.958488 11.000636 2.426025 8.664354 30 C 9.999936 5.220286 12.170215 2.803607 9.700666 31 C 11.223482 6.625640 13.440796 4.232593 10.773613 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641713 3.870379 34 H 2.648002 4.605608 5.111624 6.043718 4.137127 35 H 6.404071 4.865816 5.735766 4.895353 6.522057 36 H 6.152004 5.780722 4.323227 6.395747 6.579453 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679108 5.669678 5.131057 5.619076 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042613 8.511470 2.162420 9.983784 6.325012 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942567 5.166384 8.195486 3.149278 43 H 7.612268 1.080614 9.823250 2.949016 8.470720 44 H 3.135245 8.483090 6.222860 8.493043 1.081409 45 H 9.018873 2.733370 11.352800 2.164892 9.444872 46 H 7.345003 4.039227 8.860542 2.146571 7.005555 47 H 10.746981 5.073336 13.203912 3.408825 10.792068 48 H 9.408147 5.900113 11.153541 3.409494 8.755200 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140472 8.076871 7.519647 8.393289 33 H 5.726202 4.945028 6.825805 6.182871 7.027893 34 H 7.074112 6.498766 8.292027 7.805556 8.620819 35 H 6.231094 4.686002 7.171657 5.872425 7.023136 36 H 7.688602 6.364375 8.747755 7.604504 8.716478 37 H 6.514670 5.552925 7.612925 6.804277 7.744577 38 H 6.945533 5.268768 7.798545 6.343949 7.541461 39 H 8.815689 7.029223 9.702189 8.105269 9.391208 40 H 11.151698 10.242958 12.388792 11.574240 12.588354 41 H 11.226538 9.499998 12.161286 10.580466 11.872500 42 H 9.178002 8.508204 10.291314 9.696837 10.532873 43 H 2.922752 4.322024 4.258670 5.322873 5.301758 44 H 9.617038 8.136621 10.323293 8.954029 10.023352 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344774 3.257870 0.000000 34 H 9.981572 2.609182 1.779648 0.000000 35 H 8.265163 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499026 4.713879 4.530876 1.776339 37 H 9.054163 2.476453 4.852336 4.878295 1.774386 38 H 8.708005 4.034412 2.593437 3.459705 3.483186 39 H 10.540161 4.309260 4.529279 4.583337 3.537611 40 H 13.946082 4.494158 6.149471 4.651480 6.451207 41 H 13.017694 5.796714 6.603376 6.120599 5.557134 42 H 11.802729 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146414 4.666352 5.387867 5.922139 44 H 10.998655 6.969316 4.764618 5.189277 7.117450 45 H 4.581839 6.841823 5.922712 7.089281 6.698138 46 H 4.598652 5.572177 4.465128 5.997030 3.825598 47 H 2.674798 8.955083 7.710608 9.129097 8.192155 48 H 2.675887 8.048522 6.678356 8.332622 6.087637 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000826 6.729459 7.468080 9.319556 11.188589 46 H 5.531512 4.937834 4.364745 6.013011 9.487887 47 H 9.734435 8.528132 8.826502 10.758998 13.290944 48 H 7.849093 7.215585 6.434479 8.081285 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818813 4.166165 9.291844 0.000000 45 H 11.664048 9.217074 2.261051 10.089237 0.000000 46 H 8.481984 7.961239 4.792171 7.392862 4.297025 47 H 13.211954 11.101084 4.708318 11.248234 2.453834 48 H 10.525189 10.105663 6.344595 8.925429 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799053848 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1451 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1917. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.92D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000496 -0.000002374 -0.000001712 2 9 0.000000323 -0.000001718 -0.000000444 3 9 -0.000000196 0.000001088 0.000000240 4 8 -0.000000232 0.000001156 0.000000454 5 7 0.000000311 -0.000000798 0.000002061 6 7 0.000000114 -0.000000193 -0.000001146 7 7 -0.000000286 0.000000293 0.000003091 8 7 -0.000000008 -0.000000530 0.000003928 9 7 -0.000000192 0.000001828 -0.000000521 10 6 0.000000028 0.000000080 0.000000168 11 6 0.000000102 -0.000000244 -0.000001188 12 6 0.000000081 -0.000000918 0.000001098 13 6 -0.000000051 0.000000324 0.000000163 14 6 -0.000000062 0.000000797 -0.000002120 15 6 0.000000081 -0.000000881 -0.000001227 16 6 0.000000121 -0.000000641 0.000000094 17 6 -0.000000322 0.000001524 0.000000373 18 6 0.000000280 -0.000000905 -0.000001162 19 6 0.000000086 -0.000000345 -0.000000053 20 6 -0.000000362 0.000001778 0.000000456 21 6 0.000000181 -0.000001475 0.000003144 22 6 0.000000466 -0.000002133 -0.000001609 23 6 -0.000000177 0.000000856 0.000000140 24 6 0.000000031 -0.000000359 -0.000001157 25 6 -0.000000173 0.000000128 0.000004094 26 6 0.000000244 -0.000001016 -0.000001336 27 6 -0.000000091 0.000000870 -0.000000705 28 6 0.000000184 -0.000000423 -0.000001271 29 6 -0.000000173 0.000001411 -0.000000494 30 6 -0.000000014 0.000000788 -0.000000816 31 6 -0.000000545 0.000001214 -0.000000455 32 1 0.000000218 -0.000001010 -0.000001540 33 1 0.000000130 -0.000001115 0.000001089 34 1 0.000000314 -0.000001886 0.000000779 35 1 -0.000000213 0.000001557 -0.000001861 36 1 -0.000000161 0.000001189 -0.000002114 37 1 0.000000004 0.000000529 -0.000003082 38 1 -0.000000245 0.000001165 0.000001387 39 1 -0.000000413 0.000002235 0.000000610 40 1 0.000000194 -0.000001088 -0.000000258 41 1 -0.000000507 0.000002711 0.000000671 42 1 0.000000255 -0.000002286 0.000002921 43 1 0.000000573 -0.000002894 -0.000001701 44 1 -0.000000329 0.000000920 0.000004737 45 1 0.000000404 -0.000001964 -0.000001622 46 1 -0.000000223 0.000001373 -0.000000536 47 1 0.000000185 -0.000000982 -0.000001348 48 1 -0.000000432 0.000002362 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004737 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000241 RMS 0.000000043 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= -2.68D-11 DEPred=-2.38D-12 R= 1.13D+01 Trust test= 1.13D+01 RLast= 3.30D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 228 227 226 225 224 223 222 221 220 219 RFO step: Lambda=-2.36997742D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.32193 0.67807 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000843 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 -0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 -0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 0.00000 -0.00000 1.85482 A18 1.91941 0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 -0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 -0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 0.00000 -0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 -0.00000 1.92022 A33 1.89987 0.00000 -0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 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1.92778 A55 2.14421 0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 -0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 -0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 -0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -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 0.000008 0.000004 NO Predicted change in Energy=-4.158388D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720597 2.572122 2 9 0 -3.568666 -1.110789 1.745518 3 9 0 -7.012480 -1.111377 -1.421976 4 8 0 -0.870879 0.268620 -1.268141 5 7 0 -2.116372 2.042199 0.709450 6 7 0 1.546302 -1.023605 0.239131 7 7 0 -1.807973 2.736009 -0.408254 8 7 0 -3.470214 3.763716 0.716449 9 7 0 8.641671 0.969543 -1.663916 10 6 0 -1.557700 -0.217218 -0.142856 11 6 0 -0.888939 -1.569580 0.262738 12 6 0 -1.426305 0.804077 1.011942 13 6 0 -3.036611 -0.461810 -0.473751 14 6 0 -0.805621 -2.526568 -0.929586 15 6 0 0.475065 -1.390096 0.874460 16 6 0 -3.968622 -0.892779 0.471572 17 6 0 -3.517900 -0.263995 -1.770259 18 6 0 2.648259 -0.974216 1.063730 19 6 0 -5.305126 -1.117971 0.185336 20 6 0 -4.850774 -0.476836 -2.109088 21 6 0 -3.108913 2.666776 1.363137 22 6 0 2.400799 -1.320546 2.369777 23 6 0 -5.723946 -0.900679 -1.119195 24 6 0 3.942808 -0.566296 0.498534 25 6 0 -2.650068 3.756349 -0.359988 26 6 0 5.123701 -0.597710 1.256085 27 6 0 4.007697 -0.131753 -0.833822 28 6 0 6.332103 -0.203662 0.705806 29 6 0 5.211375 0.264002 -1.395389 30 6 0 6.383510 0.231334 -0.627067 31 6 0 7.628227 0.638184 -1.199043 32 1 0 -1.532967 -2.012619 1.028646 33 1 0 -0.366509 1.026403 1.160729 34 1 0 -1.844480 0.412605 1.939190 35 1 0 -0.148432 -2.116439 -1.697671 36 1 0 -1.795881 -2.689942 -1.362430 37 1 0 -0.407200 -3.492168 -0.607325 38 1 0 -1.058944 1.225540 -1.330616 39 1 0 -2.811909 0.059098 -2.526915 40 1 0 -5.991245 -1.450691 0.954956 41 1 0 -5.211347 -0.319947 -3.119396 42 1 0 -3.524122 2.297218 2.290468 43 1 0 3.083841 -1.358039 3.206303 44 1 0 -2.663321 4.517486 -1.128064 45 1 0 5.106109 -0.939010 2.285871 46 1 0 3.095982 -0.108479 -1.420074 47 1 0 7.239287 -0.232857 1.299868 48 1 0 5.250633 0.599930 -2.426217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617833 4.273519 6.296612 0.000000 5 N 5.082425 3.622696 6.201604 2.933888 0.000000 6 N 2.562503 5.332888 8.718929 3.128015 4.799534 7 N 5.939310 4.747276 6.551100 2.775888 1.351201 8 N 7.163236 4.982918 6.394298 4.786526 2.190105 9 N 9.353916 12.846959 15.793708 9.546546 11.068828 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678914 2.965562 6.387353 2.407070 1.449358 13 C 5.018251 2.372638 4.138672 2.419706 2.918367 14 C 3.914631 4.098174 6.385164 2.816373 5.027737 15 C 1.750889 4.145903 7.836749 3.025498 4.303884 16 C 5.228884 1.352935 3.591432 3.737842 3.478722 17 C 6.258853 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255689 9.976344 4.400750 5.650308 19 C 6.534258 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965241 3.824603 6.104845 4.205184 1.342587 22 C 1.712817 6.005681 10.150417 5.144295 5.871079 23 C 7.495345 3.591094 1.340295 4.994167 5.001906 24 C 3.980068 7.633721 11.135700 5.195172 6.600181 25 C 7.080889 5.382008 6.622176 4.019267 2.089699 26 C 4.705557 8.721240 12.438760 6.561801 7.725709 27 C 4.975189 8.063050 11.079255 4.914208 6.679219 28 C 6.080284 9.996454 13.543607 7.483480 8.741889 29 C 6.293189 9.425734 12.301017 6.083587 7.828678 30 C 6.768107 10.318733 13.486560 7.282755 8.792810 31 C 8.193123 11.708960 14.746557 8.507417 10.028500 32 H 2.769297 2.339076 6.069832 3.304185 4.108989 33 H 3.283212 3.894018 7.443749 2.593845 2.073045 34 H 3.416213 2.308908 6.350448 3.354937 2.059554 35 H 4.380738 4.956298 6.942717 2.528821 5.192426 36 H 4.784360 3.910989 5.450534 3.101227 5.175766 37 H 3.818524 4.604531 7.068349 3.846454 5.940066 38 H 5.212967 4.606489 6.396415 0.977224 2.438638 39 H 6.468250 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755336 5.460647 42 H 5.871164 3.451589 6.129389 4.880431 2.132232 43 H 2.447697 6.815488 11.109344 6.189223 6.696126 44 H 8.014990 6.383933 7.119387 4.613603 3.130920 45 H 4.437184 8.693285 12.674306 7.057886 7.971006 46 H 4.904183 7.446015 10.158091 3.987640 6.027348 47 H 6.780323 10.852705 14.535924 8.521792 9.646389 48 H 7.116508 9.905047 12.422601 6.238895 8.135435 6 7 8 9 10 6 N 0.000000 7 N 5.079858 0.000000 8 N 6.950662 2.254814 0.000000 9 N 7.611734 10.672026 12.655880 0.000000 10 C 3.229706 2.975671 4.499328 10.380231 0.000000 11 C 2.495805 4.453419 5.942464 10.049461 1.562252 12 C 3.574080 2.427959 3.608926 10.418816 1.547212 13 C 4.671927 3.426352 4.411310 11.825715 1.535088 14 C 3.025944 5.382491 7.026889 10.100166 2.552973 15 C 1.298271 4.886957 6.492455 8.871567 2.557872 16 C 5.521370 4.314000 4.689490 12.924707 2.578071 17 C 5.500980 3.711998 4.733756 12.222442 2.548138 18 C 1.377212 5.982517 7.746246 6.865803 4.440607 19 C 6.852288 5.237899 5.242123 14.222890 3.868109 20 C 6.836349 4.740659 5.279384 13.577049 3.844191 21 C 6.045935 2.198878 1.323639 12.252341 3.604399 22 C 2.314734 6.472005 7.940530 7.775839 4.816677 23 C 7.397071 5.391269 5.495951 14.497082 4.333354 24 C 2.453501 6.693202 8.587747 5.395767 5.548768 25 C 6.388774 1.323839 1.353296 11.703414 4.126699 26 C 3.743443 7.869676 9.652389 4.833095 6.836880 27 C 2.829328 6.498244 8.573049 4.834835 5.608777 28 C 4.877908 8.726031 10.574763 3.510855 7.935326 29 C 4.214540 7.507096 9.595720 3.512382 6.900782 30 C 5.071859 8.568644 10.553608 2.592162 7.968593 31 C 6.466815 9.698870 11.688176 1.163175 9.285930 32 H 3.329170 4.968880 6.100528 10.939215 2.143943 33 H 2.951393 2.731717 4.162122 9.440824 2.159829 34 H 4.055897 3.303034 3.920211 11.101888 2.194045 35 H 2.795998 5.287998 7.172060 9.316133 2.830288 36 H 4.063479 5.509223 6.983898 11.064593 2.767391 37 H 3.259825 6.386860 7.986382 10.144226 3.502097 38 H 3.782864 1.921799 4.055495 9.709714 1.934187 39 H 5.274206 3.558435 4.967592 11.522073 2.707974 40 H 7.583497 6.073431 5.796768 15.061151 4.731064 41 H 7.578961 5.317153 5.866989 13.988828 4.713754 42 H 6.398832 3.228127 2.151990 12.861042 4.013760 43 H 3.358569 7.331854 8.682591 7.747654 5.836287 44 H 7.091815 2.103190 2.149761 11.860770 4.960892 45 H 4.107132 8.280615 9.906161 5.634145 7.129239 46 H 2.447841 5.758790 7.916664 5.654755 4.826994 47 H 5.844701 9.673921 11.445802 3.492344 8.914521 48 H 4.843760 7.645843 9.794849 3.495262 7.227369 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630761 4.920000 18 C 3.675298 4.446018 5.911358 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844868 5.827482 20 C 4.745080 4.807136 2.442487 4.685712 6.172533 21 C 4.907736 2.534592 3.628696 6.126382 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090938 2.798387 5.183569 6.530078 24 C 4.940441 5.564969 7.047592 5.331958 3.584022 25 C 5.644013 3.477888 4.237361 6.572784 6.146236 26 C 6.171151 6.702774 8.342751 6.607156 4.731102 27 C 5.219850 5.814722 7.061223 5.377020 4.120818 28 C 7.362437 7.829568 9.446205 7.682285 5.978375 29 C 6.582191 7.081364 8.330996 6.648947 5.506441 30 C 7.544770 8.000474 9.446832 7.705916 6.308196 31 C 8.919257 9.322044 10.745920 9.012106 7.718877 32 H 1.094381 2.818764 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145580 2.574812 34 H 2.766334 1.089913 2.829852 4.236489 3.124686 35 H 2.165782 4.183823 3.546457 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781972 3.749278 39 H 3.759331 3.872777 2.130098 3.641747 4.947091 40 H 5.150420 5.091749 3.427674 5.621362 6.467095 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099804 2.874880 3.935836 6.405303 5.620930 43 H 4.948970 5.461811 7.197635 5.796460 3.499176 44 H 6.491158 4.460857 5.035957 7.287602 6.982771 45 H 6.358560 6.879947 8.610872 6.914337 4.862317 46 H 4.565771 5.215222 6.215229 4.616301 3.711689 47 H 8.302441 8.732159 10.430351 8.657489 6.875672 48 H 7.044969 7.512929 8.580083 6.978044 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643824 6.823300 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768875 4.309856 6.818468 4.531543 4.997272 22 C 6.660007 7.299807 1.373659 8.012122 8.564893 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918210 7.803907 1.470274 9.269667 9.172502 25 C 4.903516 4.348007 7.244135 5.577250 5.081567 26 C 9.130874 9.162280 2.511288 10.496552 10.527542 27 C 8.118182 7.584788 2.481637 9.420190 8.956444 28 C 10.326407 10.156628 3.780551 11.684688 11.534946 29 C 9.439069 8.753259 3.761651 10.724054 10.114596 30 C 10.470782 9.979486 4.273669 11.794271 11.353723 31 C 11.816163 11.197158 5.702636 13.125250 12.561724 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619491 5.471715 5.749788 34 H 2.893080 4.125304 4.782719 4.170700 5.120300 35 H 4.560352 3.845794 4.092858 5.579798 4.996958 36 H 3.363653 3.002813 5.346059 4.145053 3.845479 37 H 4.539226 4.631411 4.297480 5.500436 5.576098 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653317 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698924 4.800974 7.092634 4.389428 5.367633 43 H 7.578421 8.339429 2.219835 8.919565 9.591039 44 H 5.790821 4.899519 7.948310 6.361017 5.539911 45 H 9.254435 9.554128 2.745158 10.622527 10.893521 46 H 7.355412 6.624971 2.668190 8.612493 7.985071 47 H 11.257832 11.186765 4.656491 12.624892 12.563840 48 H 9.778549 8.835372 4.629256 11.008880 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072189 8.852157 0.000000 24 C 7.805579 2.539338 9.806885 0.000000 25 C 2.089705 7.664055 5.631433 7.930217 0.000000 26 C 8.856876 3.029356 11.108788 1.403345 9.055441 27 C 7.956414 3.776029 9.766143 1.402929 7.724487 28 C 9.889604 4.412638 12.213303 2.425529 9.874057 29 C 9.089003 4.958489 11.000637 2.426025 8.664343 30 C 9.999919 5.220287 12.170215 2.803607 9.700649 31 C 11.223463 6.625640 13.440795 4.232593 10.773593 32 H 4.948962 4.213325 4.838795 5.688320 6.037981 33 H 3.201964 3.824651 6.133011 4.641703 3.870379 34 H 2.648003 4.605606 5.111623 6.043711 4.137127 35 H 6.404072 4.865815 5.735771 4.895355 6.522057 36 H 6.152007 5.780722 4.323230 6.395750 6.579452 37 H 7.008179 4.632919 5.936802 5.357819 7.591617 38 H 3.679109 5.669681 5.131057 5.619073 3.143055 39 H 4.692622 7.283772 3.373841 7.427695 4.288524 40 H 5.042617 8.511467 2.162420 9.983782 6.325014 41 H 5.782201 9.438060 2.144950 9.846251 5.548935 42 H 1.081164 6.942564 5.166389 8.195474 3.149278 43 H 7.612266 1.080614 9.823249 2.949016 8.470721 44 H 3.135245 8.483090 6.222863 8.493032 1.081409 45 H 9.018853 2.733370 11.352798 2.164892 9.444853 46 H 7.345000 4.039228 8.860544 2.146571 7.005553 47 H 10.746958 5.073336 13.203910 3.408825 10.792045 48 H 9.408138 5.900113 11.153542 3.409494 8.755191 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140472 8.076872 7.519647 8.393289 33 H 5.726189 4.945021 6.825790 6.182862 7.027880 34 H 7.074101 6.498761 8.292015 7.805548 8.620809 35 H 6.231099 4.686002 7.171663 5.872427 7.023140 36 H 7.688606 6.364376 8.747760 7.604506 8.716481 37 H 6.514680 5.552928 7.612935 6.804281 7.744585 38 H 6.945527 5.268766 7.798538 6.343946 7.541455 39 H 8.815690 7.029225 9.702189 8.105271 9.391209 40 H 11.151694 10.242957 12.388788 11.574238 12.588350 41 H 11.226540 9.500002 12.161288 10.580469 11.872503 42 H 9.177984 8.508195 10.291293 9.696825 10.532856 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617021 8.136613 10.323273 8.954017 10.023335 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344761 3.257870 0.000000 34 H 9.981561 2.609184 1.779648 0.000000 35 H 8.265167 3.059497 4.253876 4.743353 0.000000 36 H 9.995845 2.499027 4.713878 4.530877 1.776339 37 H 9.054171 2.476453 4.852335 4.878295 1.774386 38 H 8.707998 4.034412 2.593438 3.459705 3.483186 39 H 10.540162 4.309259 4.529279 4.583337 3.537615 40 H 13.946079 4.494157 6.149471 4.651479 6.451211 41 H 13.017696 5.796712 6.603376 6.120598 5.557139 42 H 11.802710 4.912391 3.586335 2.548796 6.839657 43 H 6.636521 5.146414 4.666353 5.387866 5.922138 44 H 10.998635 6.969316 4.764617 5.189277 7.117449 45 H 4.581838 6.841825 5.922697 7.089269 6.698145 46 H 4.598652 5.572176 4.465125 5.997028 3.825595 47 H 2.674798 8.955084 7.710592 9.129083 8.192161 48 H 2.675887 8.048522 6.678348 8.332616 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817124 0.000000 39 H 3.153657 4.698823 2.421695 0.000000 40 H 4.950465 6.147350 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778150 2.500402 4.299670 42 H 6.418897 7.185360 4.509750 5.359441 4.681571 43 H 6.816082 5.593356 6.664921 8.344934 9.350633 44 H 7.263222 8.337614 3.667692 4.675050 7.143751 45 H 8.000833 6.729471 7.468074 9.319556 11.188585 46 H 5.531509 4.937833 4.364747 6.013015 9.487887 47 H 9.734442 8.528145 8.826494 10.758998 13.290939 48 H 7.849093 7.215587 6.434476 8.081288 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242028 0.000000 43 H 10.483427 7.606894 0.000000 44 H 5.818814 4.166165 9.291846 0.000000 45 H 11.664049 9.217053 2.261050 10.089219 0.000000 46 H 8.481988 7.961236 4.792172 7.392861 4.297025 47 H 13.211955 11.101060 4.708317 11.248211 2.453834 48 H 10.525193 10.105653 6.344596 8.925419 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800652765 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.33D-15 for 2615. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 2615. Iteration 1 A^-1*A deviation from orthogonality is 2.77D-15 for 1625 721. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.22D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000487 -0.000002380 -0.000001580 2 9 0.000000330 -0.000001760 -0.000000288 3 9 -0.000000202 0.000001080 0.000000223 4 8 -0.000000222 0.000001098 0.000000499 5 7 -0.000000099 -0.000000654 0.000002461 6 7 0.000000039 -0.000000201 -0.000001139 7 7 -0.000000055 0.000000294 0.000002838 8 7 0.000000014 -0.000000973 0.000004297 9 7 -0.000000380 0.000001754 -0.000000436 10 6 -0.000000047 0.000000052 0.000000119 11 6 0.000000085 -0.000000317 -0.000001251 12 6 0.000000170 -0.000001048 0.000001062 13 6 -0.000000076 0.000000331 0.000000155 14 6 -0.000000086 0.000000834 -0.000002126 15 6 0.000000250 -0.000000787 -0.000001318 16 6 0.000000103 -0.000000540 -0.000000197 17 6 -0.000000260 0.000001508 0.000000476 18 6 0.000000175 -0.000000928 -0.000001305 19 6 0.000000056 -0.000000358 -0.000000078 20 6 -0.000000316 0.000001793 0.000000454 21 6 0.000000109 -0.000001343 0.000003077 22 6 0.000000407 -0.000002149 -0.000001504 23 6 -0.000000160 0.000000832 0.000000263 24 6 0.000000139 -0.000000359 -0.000001070 25 6 -0.000000172 0.000000297 0.000003942 26 6 0.000000228 -0.000001025 -0.000001319 27 6 -0.000000155 0.000000878 -0.000000734 28 6 0.000000091 -0.000000504 -0.000001115 29 6 -0.000000272 0.000001436 -0.000000581 30 6 -0.000000155 0.000000739 -0.000000752 31 6 -0.000000040 0.000001393 -0.000000690 32 1 0.000000248 -0.000001023 -0.000001519 33 1 0.000000184 -0.000001098 0.000001097 34 1 0.000000317 -0.000001861 0.000000766 35 1 -0.000000224 0.000001543 -0.000001847 36 1 -0.000000135 0.000001189 -0.000002102 37 1 0.000000007 0.000000533 -0.000003086 38 1 -0.000000268 0.000001203 0.000001392 39 1 -0.000000432 0.000002238 0.000000608 40 1 0.000000212 -0.000001087 -0.000000260 41 1 -0.000000518 0.000002713 0.000000648 42 1 0.000000363 -0.000002215 0.000002703 43 1 0.000000585 -0.000002897 -0.000001682 44 1 -0.000000324 0.000000968 0.000004691 45 1 0.000000415 -0.000001981 -0.000001653 46 1 -0.000000241 0.000001395 -0.000000540 47 1 0.000000245 -0.000001007 -0.000001342 48 1 -0.000000420 0.000002395 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004691 RMS 0.000001282 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 0.000000025 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= 6.73D-11 DEPred=-4.16D-12 R=-1.62D+01 Trust test=-1.62D+01 RLast= 2.67D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 229 228 227 226 225 224 223 222 221 220 RFO step: Lambda=-5.37240040D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 0.00000 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-0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000013 0.000004 NO Predicted change in Energy=-1.492430D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720572 2.572129 2 9 0 -3.568670 -1.110793 1.745515 3 9 0 -7.012473 -1.111389 -1.421992 4 8 0 -0.870878 0.268631 -1.268132 5 7 0 -2.116385 2.042201 0.709458 6 7 0 1.546305 -1.023600 0.239132 7 7 0 -1.807985 2.736015 -0.408243 8 7 0 -3.470239 3.763708 0.716454 9 7 0 8.641681 0.969511 -1.663930 10 6 0 -1.557701 -0.217211 -0.142851 11 6 0 -0.888936 -1.569572 0.262743 12 6 0 -1.426313 0.804082 1.011949 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805615 -2.526560 -0.929582 15 6 0 0.475067 -1.390084 0.874464 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517894 -0.263993 -1.770260 18 6 0 2.648262 -0.974207 1.063732 19 6 0 -5.305124 -1.117979 0.185326 20 6 0 -4.850767 -0.476838 -2.109095 21 6 0 -3.108934 2.666770 1.363141 22 6 0 2.400801 -1.320525 2.369782 23 6 0 -5.723940 -0.900686 -1.119205 24 6 0 3.942813 -0.566295 0.498532 25 6 0 -2.650087 3.756350 -0.359979 26 6 0 5.123707 -0.597718 1.256081 27 6 0 4.007701 -0.131751 -0.833823 28 6 0 6.332110 -0.203679 0.705799 29 6 0 5.211380 0.263995 -1.395394 30 6 0 6.383517 0.231318 -0.627074 31 6 0 7.628235 0.638159 -1.199054 32 1 0 -1.532962 -2.012613 1.028650 33 1 0 -0.366518 1.026412 1.160739 34 1 0 -1.844488 0.412606 1.939196 35 1 0 -0.148429 -2.116428 -1.697668 36 1 0 -1.795876 -2.689937 -1.362425 37 1 0 -0.407190 -3.492158 -0.607322 38 1 0 -1.058946 1.225550 -1.330607 39 1 0 -2.811902 0.059104 -2.526913 40 1 0 -5.991245 -1.450703 0.954943 41 1 0 -5.211336 -0.319949 -3.119404 42 1 0 -3.524145 2.297206 2.290469 43 1 0 3.083843 -1.358011 3.206308 44 1 0 -2.663341 4.517489 -1.128053 45 1 0 5.106115 -0.939020 2.285865 46 1 0 3.095984 -0.108471 -1.420073 47 1 0 7.239296 -0.232882 1.299858 48 1 0 5.250638 0.599923 -2.426221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082416 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332894 8.718929 3.128016 4.799546 7 N 5.939300 4.747275 6.551099 2.775890 1.351201 8 N 7.163228 4.982913 6.394290 4.786526 2.190105 9 N 9.353917 12.846971 15.793708 9.546552 11.068858 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098172 6.385159 2.816375 5.027737 15 C 1.750890 4.145907 7.836749 3.025496 4.303886 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746364 3.664936 18 C 2.538598 6.255696 9.976344 4.400748 5.650318 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824597 6.104839 4.205183 1.342587 22 C 1.712817 6.005687 10.150419 5.144290 5.871079 23 C 7.495347 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633729 11.135700 5.195173 6.600198 25 C 7.080880 5.382005 6.622172 4.019268 2.089699 26 C 4.705557 8.721250 12.438761 6.561803 7.725730 27 C 4.975189 8.063058 11.079253 4.914210 6.679237 28 C 6.080283 9.996465 13.543608 7.483483 8.741914 29 C 6.293189 9.425743 12.301015 6.083591 7.828701 30 C 6.768107 10.318744 13.486560 7.282760 8.792835 31 C 8.193123 11.708971 14.746557 8.507423 10.028528 32 H 2.769298 2.339077 6.069834 3.304185 4.108988 33 H 3.283202 3.894019 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350450 3.354936 2.059554 35 H 4.380742 4.956295 6.942708 2.528822 5.192427 36 H 4.784364 3.910983 5.450527 3.101232 5.175766 37 H 3.818532 4.604530 7.068346 3.846455 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935520 2.570878 2.609188 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755335 5.460646 42 H 5.871157 3.451581 6.129381 4.880429 2.132232 43 H 2.447697 6.815494 11.109346 6.189216 6.696124 44 H 8.014981 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693296 12.674309 7.057887 7.971026 46 H 4.904183 7.446020 10.158088 3.987642 6.027362 47 H 6.780323 10.852717 14.535926 8.521796 9.646416 48 H 7.116509 9.905055 12.422598 6.238900 8.135458 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950675 2.254814 0.000000 9 N 7.611734 10.672057 12.655923 0.000000 10 C 3.229710 2.975672 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574090 2.427960 3.608926 10.418838 1.547212 13 C 4.671929 3.426352 4.411305 11.825721 1.535088 14 C 3.025939 5.382493 7.026886 10.100158 2.552973 15 C 1.298270 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689484 12.924714 2.578071 17 C 5.500979 3.711998 4.733751 12.222443 2.548138 18 C 1.377212 5.982524 7.746258 6.865803 4.440609 19 C 6.852290 5.237899 5.242116 14.222895 3.868109 20 C 6.836347 4.740659 5.279377 13.577048 3.844191 21 C 6.045947 2.198878 1.323639 12.252379 3.604397 22 C 2.314734 6.472003 7.940531 7.775839 4.816675 23 C 7.397071 5.391269 5.495943 14.497084 4.333354 24 C 2.453501 6.693218 8.587768 5.395767 5.548773 25 C 6.388785 1.323839 1.353296 11.703452 4.126699 26 C 3.743443 7.869695 9.652417 4.833095 6.836885 27 C 2.829328 6.498261 8.573071 4.834835 5.608783 28 C 4.877908 8.726055 10.574797 3.510855 7.935333 29 C 4.214541 7.507119 9.595749 3.512382 6.900788 30 C 5.071859 8.568669 10.553642 2.592162 7.968600 31 C 6.466816 9.698898 11.688215 1.163175 9.285938 32 H 3.329169 4.968880 6.100524 10.939214 2.143944 33 H 2.951407 2.731716 4.162123 9.440850 2.159829 34 H 4.055907 3.303034 3.920211 11.101909 2.194045 35 H 2.795995 5.288000 7.172057 9.316125 2.830287 36 H 4.063475 5.509226 6.983894 11.064585 2.767392 37 H 3.259817 6.386862 7.986379 10.144209 3.502097 38 H 3.782868 1.921801 4.055495 9.709728 1.934187 39 H 5.274204 3.558436 4.967588 11.522072 2.707974 40 H 7.583499 6.073430 5.796760 15.061157 4.731064 41 H 7.578958 5.317153 5.866982 13.988824 4.713754 42 H 6.398844 3.228127 2.151990 12.861080 4.013757 43 H 3.358569 7.331849 8.682591 7.747654 5.836285 44 H 7.091825 2.103190 2.149761 11.860811 4.960892 45 H 4.107131 8.280633 9.906188 5.634146 7.129244 46 H 2.447842 5.758803 7.916680 5.654756 4.826998 47 H 5.844700 9.673946 11.445839 3.492344 8.914528 48 H 4.843761 7.645866 9.794878 3.495262 7.227376 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073811 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489545 17 C 3.570582 3.640905 1.397033 3.630758 4.919999 18 C 3.675298 4.446027 5.911360 4.279295 2.220710 19 C 4.439893 4.407131 2.451755 4.844863 5.827484 20 C 4.745080 4.807136 2.442487 4.685708 6.172532 21 C 4.907734 2.534592 3.628691 6.126379 5.435249 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183565 6.530078 24 C 4.940441 5.564983 7.047595 5.331953 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171150 6.702790 8.342755 6.607149 4.731102 27 C 5.219850 5.814736 7.061225 5.377015 4.120819 28 C 7.362437 7.829587 9.446210 7.682277 5.978374 29 C 6.582191 7.081381 8.330999 6.648941 5.506441 30 C 7.544770 8.000493 9.446836 7.705908 6.308196 31 C 8.919256 9.322065 10.745925 9.012097 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124689 35 H 2.165782 4.183824 3.546453 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737249 3.781974 3.749276 39 H 3.759330 3.872777 2.130098 3.641746 4.947088 40 H 5.150420 5.091749 3.427674 5.621357 6.467097 41 H 5.628820 5.714711 3.427687 5.392108 7.030744 42 H 5.099801 2.874880 3.935830 6.405298 5.620932 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358558 6.879962 8.610876 6.914329 4.862316 46 H 4.565772 5.215233 6.215230 4.616299 3.711690 47 H 8.302439 8.732179 10.430356 8.657480 6.875672 48 H 7.044970 7.512946 8.580086 6.978039 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643828 6.823298 0.000000 19 C 1.385239 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768869 4.309851 6.818480 4.531537 4.997267 22 C 6.660010 7.299806 1.373659 8.012126 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918215 7.803906 1.470274 9.269671 9.172500 25 C 4.903513 4.348005 7.244145 5.577246 5.081563 26 C 9.130880 9.162280 2.511288 10.496557 10.527542 27 C 8.118186 7.584786 2.481637 9.420192 8.956442 28 C 10.326414 10.156628 3.780551 11.684694 11.534946 29 C 9.439074 8.753258 3.761651 10.724057 10.114593 30 C 10.470788 9.979486 4.273669 11.794275 11.353722 31 C 11.816170 11.197159 5.702636 13.125255 12.561723 32 H 2.738029 3.851172 4.308382 3.967464 4.817871 33 H 4.139253 4.493002 3.619501 5.471716 5.749788 34 H 2.893081 4.125305 4.782728 4.170702 5.120301 35 H 4.560347 3.845787 4.092856 5.579792 4.996950 36 H 3.363647 3.002812 5.346057 4.145046 3.845476 37 H 4.539225 4.631410 4.297474 5.500434 5.576096 38 H 4.025093 2.908343 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653321 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698916 4.800969 7.092647 4.389419 5.367626 43 H 7.578424 8.339427 2.219835 8.919569 9.591038 44 H 5.790818 4.899517 7.948319 6.361013 5.539908 45 H 9.254441 9.554128 2.745158 10.622533 10.893521 46 H 7.355414 6.624969 2.668191 8.612493 7.985067 47 H 11.257840 11.186766 4.656491 12.624898 12.563840 48 H 9.778553 8.835371 4.629256 11.008882 10.163580 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072183 8.852159 0.000000 24 C 7.805599 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631429 7.930235 0.000000 26 C 8.856902 3.029356 11.108790 1.403345 9.055464 27 C 7.956435 3.776029 9.766143 1.402929 7.724507 28 C 9.889635 4.412638 12.213305 2.425529 9.874087 29 C 9.089030 4.958488 11.000636 2.426025 8.664369 30 C 9.999950 5.220286 12.170216 2.803607 9.700680 31 C 11.223498 6.625640 13.440797 4.232593 10.773629 32 H 4.948959 4.213325 4.838798 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641720 3.870379 34 H 2.648002 4.605608 5.111625 6.043724 4.137127 35 H 6.404070 4.865817 5.735763 4.895351 6.522057 36 H 6.152002 5.780722 4.323224 6.395745 6.579453 37 H 7.008176 4.632920 5.936799 5.357809 7.591617 38 H 3.679108 5.669676 5.131057 5.619079 3.143056 39 H 4.692618 7.283768 3.373841 7.427693 4.288522 40 H 5.042610 8.511472 2.162420 9.983786 6.325010 41 H 5.782196 9.438058 2.144950 9.846248 5.548931 42 H 1.081164 6.942568 5.166381 8.195495 3.149278 43 H 7.612267 1.080614 9.823251 2.949016 8.470717 44 H 3.135245 8.483089 6.222859 8.493050 1.081409 45 H 9.018879 2.733370 11.352801 2.164892 9.444876 46 H 7.345015 4.039227 8.860542 2.146571 7.005568 47 H 10.746992 5.073336 13.203913 3.408825 10.792077 48 H 9.408164 5.900113 11.153541 3.409494 8.755218 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140472 8.076871 7.519647 8.393288 33 H 5.726208 4.945039 6.825813 6.182883 7.027904 34 H 7.074117 6.498775 8.292034 7.805565 8.620828 35 H 6.231093 4.685998 7.171656 5.872421 7.023133 36 H 7.688600 6.364372 8.747753 7.604501 8.716475 37 H 6.514666 5.552918 7.612920 6.804269 7.744570 38 H 6.945535 5.268773 7.798548 6.343956 7.541466 39 H 8.815688 7.029222 9.702188 8.105268 9.391208 40 H 11.151700 10.242960 12.388794 11.574242 12.588356 41 H 11.226537 9.499997 12.161285 10.580464 11.872499 42 H 9.178011 8.508216 10.291325 9.696852 10.532888 43 H 2.922752 4.322024 4.258670 5.322873 5.301758 44 H 9.617045 8.136634 10.323303 8.954045 10.023367 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344786 3.257869 0.000000 34 H 9.981581 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253880 4.743353 0.000000 36 H 9.995838 2.499026 4.713880 4.530876 1.776339 37 H 9.054155 2.476454 4.852337 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540161 4.309261 4.529279 4.583338 3.537609 40 H 13.946085 4.494159 6.149471 4.651480 6.451204 41 H 13.017693 5.796715 6.603376 6.120599 5.557131 42 H 11.802745 4.912386 3.586337 2.548795 6.839653 43 H 6.636521 5.146415 4.666350 5.387866 5.922141 44 H 10.998672 6.969316 4.764618 5.189277 7.117450 45 H 4.581839 6.841823 5.922715 7.089285 6.698138 46 H 4.598652 5.572176 4.465140 5.997039 3.825593 47 H 2.674798 8.955083 7.710615 9.129104 8.192153 48 H 2.675887 8.048522 6.678369 8.332632 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950457 6.147348 6.059178 4.950865 0.000000 41 H 4.513224 6.281185 4.778149 2.500402 4.299670 42 H 6.418889 7.185356 4.509749 5.359437 4.681562 43 H 6.816084 5.593359 6.664914 8.344930 9.350639 44 H 7.263224 8.337615 3.667694 4.675049 7.143748 45 H 8.000826 6.729456 7.468080 9.319554 11.188592 46 H 5.531508 4.937827 4.364752 6.013011 9.487888 47 H 9.734433 8.528128 8.826504 10.758997 13.290947 48 H 7.849089 7.215576 6.434487 8.081285 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242022 0.000000 43 H 10.483425 7.606897 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664047 9.217081 2.261051 10.089241 0.000000 46 H 8.481982 7.961251 4.792171 7.392876 4.297025 47 H 13.211953 11.101095 4.708318 11.248244 2.453834 48 H 10.525187 10.105679 6.344595 8.925448 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797837008 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3149. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 3149. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3543 234. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.74D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000499 -0.000002406 -0.000001718 2 9 0.000000359 -0.000001731 -0.000000318 3 9 -0.000000223 0.000001092 0.000000236 4 8 -0.000000193 0.000001134 0.000000434 5 7 -0.000000166 -0.000000759 0.000002597 6 7 0.000000145 -0.000000191 -0.000001179 7 7 0.000000020 0.000000246 0.000002749 8 7 0.000000042 -0.000000926 0.000004303 9 7 -0.000000301 0.000001799 -0.000000472 10 6 -0.000000062 0.000000004 0.000000198 11 6 0.000000009 -0.000000222 -0.000001237 12 6 0.000000162 -0.000001030 0.000001058 13 6 -0.000000110 0.000000326 0.000000144 14 6 -0.000000060 0.000000806 -0.000002134 15 6 0.000000140 -0.000000843 -0.000001190 16 6 0.000000062 -0.000000585 -0.000000210 17 6 -0.000000218 0.000001505 0.000000534 18 6 0.000000137 -0.000000903 -0.000001282 19 6 0.000000141 -0.000000339 -0.000000000 20 6 -0.000000362 0.000001782 0.000000438 21 6 0.000000211 -0.000001290 0.000002967 22 6 0.000000465 -0.000002161 -0.000001478 23 6 -0.000000171 0.000000837 0.000000207 24 6 0.000000141 -0.000000358 -0.000001106 25 6 -0.000000293 0.000000332 0.000004024 26 6 0.000000263 -0.000001032 -0.000001320 27 6 -0.000000143 0.000000875 -0.000000739 28 6 0.000000140 -0.000000470 -0.000001153 29 6 -0.000000217 0.000001432 -0.000000549 30 6 -0.000000126 0.000000770 -0.000000777 31 6 -0.000000239 0.000001303 -0.000000592 32 1 0.000000236 -0.000001012 -0.000001534 33 1 0.000000152 -0.000001096 0.000001091 34 1 0.000000331 -0.000001854 0.000000744 35 1 -0.000000223 0.000001548 -0.000001844 36 1 -0.000000136 0.000001192 -0.000002106 37 1 0.000000004 0.000000526 -0.000003077 38 1 -0.000000246 0.000001206 0.000001381 39 1 -0.000000428 0.000002229 0.000000600 40 1 0.000000192 -0.000001081 -0.000000277 41 1 -0.000000525 0.000002714 0.000000639 42 1 0.000000353 -0.000002221 0.000002733 43 1 0.000000588 -0.000002893 -0.000001696 44 1 -0.000000308 0.000000935 0.000004688 45 1 0.000000402 -0.000001969 -0.000001648 46 1 -0.000000236 0.000001377 -0.000000531 47 1 0.000000217 -0.000000982 -0.000001358 48 1 -0.000000424 0.000002384 -0.000000236 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004688 RMS 0.000001283 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 0.000000035 Search for a local minimum. Step number 230 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 230 DE= -4.00D-11 DEPred=-1.49D-12 R= 2.68D+01 Trust test= 2.68D+01 RLast= 3.67D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 230 229 228 227 226 225 224 223 222 221 RFO step: Lambda=-1.78924345D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90089 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 -0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00280 -0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07291 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 -0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12112 D3 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13342 D5 -2.79782 0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 0.00001 0.00001 -0.98590 D11 1.09985 0.00000 0.00000 0.00001 0.00001 1.09986 D12 -3.12375 -0.00000 0.00000 0.00001 0.00001 -3.12375 D13 2.11949 0.00000 0.00000 0.00001 0.00001 2.11950 D14 -2.07793 0.00000 0.00000 0.00001 0.00001 -2.07792 D15 -0.01835 0.00000 0.00000 0.00001 0.00001 -0.01834 D16 -0.00461 -0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 -0.00000 0.00000 -0.00000 -0.00000 0.03547 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00696 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11995 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D26 0.00736 0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D30 -0.91569 0.00000 0.00000 0.00001 0.00001 -0.91568 D31 1.25266 0.00000 0.00000 0.00001 0.00001 1.25267 D32 -2.98203 -0.00000 0.00000 0.00001 0.00001 -2.98202 D33 -2.98591 0.00000 0.00000 0.00001 0.00001 -2.98590 D34 -0.81757 0.00000 0.00000 0.00001 0.00001 -0.81756 D35 1.23093 0.00000 0.00000 0.00001 0.00001 1.23094 D36 1.18052 0.00000 0.00000 0.00001 0.00001 1.18053 D37 -2.93432 0.00000 0.00000 0.00001 0.00001 -2.93431 D38 -0.88582 0.00000 0.00000 0.00001 0.00001 -0.88581 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 -0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 -0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09424 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16437 0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00001 0.00001 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00001 0.00001 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02074 D60 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11795 D61 1.06270 0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 0.00001 0.00001 -1.02642 D63 1.93530 -0.00000 0.00000 0.00002 0.00002 1.93531 D64 -1.23684 0.00000 0.00000 0.00002 0.00002 -1.23682 D65 -2.16756 0.00000 0.00000 0.00002 0.00002 -2.16754 D66 0.94349 0.00000 0.00000 0.00002 0.00002 0.94351 D67 -0.10284 0.00000 0.00000 0.00002 0.00002 -0.10283 D68 3.00821 0.00000 0.00000 0.00002 0.00002 3.00823 D69 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 0.00000 0.00000 0.00705 D75 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 -0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00001 -0.00001 0.00166 D89 -3.05096 -0.00000 0.00000 -0.00006 -0.00006 -3.05102 D90 0.09124 -0.00000 0.00000 -0.00006 -0.00006 0.09118 D91 0.09489 -0.00000 0.00000 -0.00006 -0.00006 0.09482 D92 -3.04611 -0.00000 0.00000 -0.00006 -0.00006 -3.04617 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13035 D105 3.13762 -0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 -0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 0.00001 0.00001 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000222 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-1.089050D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747690 -1.720628 2.572106 2 9 0 -3.568659 -1.110785 1.745520 3 9 0 -7.012490 -1.111358 -1.421956 4 8 0 -0.870883 0.268615 -1.268152 5 7 0 -2.116360 2.042194 0.709450 6 7 0 1.546299 -1.023610 0.239124 7 7 0 -1.807969 2.736004 -0.408256 8 7 0 -3.470195 3.763717 0.716464 9 7 0 8.641668 0.969565 -1.663900 10 6 0 -1.557700 -0.217222 -0.142865 11 6 0 -0.888941 -1.569587 0.262725 12 6 0 -1.426294 0.804070 1.011934 13 6 0 -3.036613 -0.461809 -0.473752 14 6 0 -0.805625 -2.526571 -0.929603 15 6 0 0.475063 -1.390109 0.874448 16 6 0 -3.968621 -0.892773 0.471576 17 6 0 -3.517907 -0.263992 -1.770257 18 6 0 2.648256 -0.974226 1.063725 19 6 0 -5.305127 -1.117960 0.185346 20 6 0 -4.850784 -0.476827 -2.109080 21 6 0 -3.108891 2.666775 1.363147 22 6 0 2.400795 -1.320571 2.369768 23 6 0 -5.723953 -0.900666 -1.119182 24 6 0 3.942805 -0.566297 0.498534 25 6 0 -2.650060 3.756348 -0.359981 26 6 0 5.123687 -0.597661 1.256104 27 6 0 4.007704 -0.131795 -0.833834 28 6 0 6.332089 -0.203609 0.705829 29 6 0 5.211382 0.263965 -1.395398 30 6 0 6.383507 0.231345 -0.627058 31 6 0 7.628224 0.638201 -1.199030 32 1 0 -1.532970 -2.012627 1.028630 33 1 0 -0.366497 1.026393 1.160714 34 1 0 -1.844463 0.412597 1.939185 35 1 0 -0.148432 -2.116442 -1.697685 36 1 0 -1.795885 -2.689938 -1.362450 37 1 0 -0.407209 -3.492174 -0.607345 38 1 0 -1.058946 1.225535 -1.330626 39 1 0 -2.811919 0.059098 -2.526917 40 1 0 -5.991244 -1.450676 0.954970 41 1 0 -5.211362 -0.319937 -3.119386 42 1 0 -3.524092 2.297218 2.290482 43 1 0 3.083837 -1.358076 3.206294 44 1 0 -2.663317 4.517485 -1.128056 45 1 0 5.106088 -0.938923 2.285902 46 1 0 3.095996 -0.108558 -1.420099 47 1 0 7.239265 -0.232765 1.299904 48 1 0 5.250647 0.599860 -2.426235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436893 0.000000 3 F 8.748951 4.678982 0.000000 4 O 4.617841 4.273518 6.296612 0.000000 5 N 5.082431 3.622691 6.201602 2.933890 0.000000 6 N 2.562503 5.332881 8.718931 3.128018 4.799525 7 N 5.939320 4.747269 6.551093 2.775889 1.351201 8 N 7.163240 4.982913 6.394298 4.786529 2.190105 9 N 9.353917 12.846948 15.793715 9.546547 11.068807 10 C 3.866021 2.899725 5.673649 1.405001 2.478609 11 C 2.834541 3.096783 6.367572 2.392258 3.840714 12 C 3.678919 2.965560 6.387353 2.407071 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918367 14 C 3.914627 4.098181 6.385172 2.816371 5.027738 15 C 1.750889 4.145898 7.836748 3.025504 4.303882 16 C 5.228878 1.352935 3.591432 3.737841 3.478720 17 C 6.258852 3.616673 3.612679 2.746365 3.664939 18 C 2.538598 6.255679 9.976343 4.400755 5.650298 19 C 6.534250 2.334420 2.344899 4.868036 4.519900 20 C 7.402937 4.111410 2.355364 4.135512 4.665475 21 C 5.965242 3.824599 6.104848 4.205186 1.342587 22 C 1.712817 6.005670 10.150413 5.144303 5.871076 23 C 7.495339 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633710 11.135702 5.195176 6.600166 25 C 7.080898 5.382002 6.622171 4.019269 2.089699 26 C 4.705557 8.721221 12.438758 6.561797 7.725669 27 C 4.975189 8.063049 11.079264 4.914221 6.679230 28 C 6.080284 9.996436 13.543606 7.483475 8.741850 29 C 6.293190 9.425731 12.301027 6.083597 7.828683 30 C 6.768107 10.318722 13.486565 7.282758 8.792791 31 C 8.193124 11.708949 14.746564 8.507419 10.028480 32 H 2.769295 2.339076 6.069827 3.304185 4.108990 33 H 3.283225 3.894017 7.443748 2.593844 2.073045 34 H 3.416212 2.308906 6.350449 3.354937 2.059554 35 H 4.380733 4.956305 6.942731 2.528820 5.192427 36 H 4.784357 3.911001 5.450544 3.101219 5.175766 37 H 3.818518 4.604536 7.068353 3.846453 5.940066 38 H 5.212978 4.606487 6.396413 0.977224 2.438641 39 H 6.468252 4.493884 4.498411 2.322931 3.858827 40 H 6.935506 2.570879 2.609187 5.840919 5.222562 41 H 8.358548 5.195308 2.598399 4.755336 5.460649 42 H 5.871161 3.451587 6.129397 4.880434 2.132231 43 H 2.447696 6.815475 11.109337 6.189232 6.696127 44 H 8.015001 6.383926 7.119379 4.613604 3.130920 45 H 4.437185 8.693261 12.674300 7.057877 7.970949 46 H 4.904184 7.446021 10.158105 3.987666 6.027385 47 H 6.780323 10.852682 14.535920 8.521784 9.646336 48 H 7.116509 9.905049 12.422616 6.238911 8.135456 6 7 8 9 10 6 N 0.000000 7 N 5.079854 0.000000 8 N 6.950653 2.254814 0.000000 9 N 7.611734 10.672013 12.655854 0.000000 10 C 3.229704 2.975670 4.499329 10.380227 0.000000 11 C 2.495806 4.453419 5.942464 10.049462 1.562252 12 C 3.574068 2.427959 3.608926 10.418797 1.547212 13 C 4.671927 3.426348 4.411312 11.825715 1.535088 14 C 3.025948 5.382490 7.026891 10.100173 2.552973 15 C 1.298271 4.886959 6.492452 8.871568 2.557872 16 C 5.521367 4.313995 4.689488 12.924703 2.578071 17 C 5.500984 3.711996 4.733762 12.222448 2.548138 18 C 1.377212 5.982514 7.746234 6.865803 4.440605 19 C 6.852287 5.237893 5.242121 14.222889 3.868109 20 C 6.836352 4.740656 5.279389 13.577058 3.844191 21 C 6.045922 2.198878 1.323639 12.252314 3.604401 22 C 2.314734 6.472010 7.940524 7.775841 4.816678 23 C 7.397072 5.391263 5.495952 14.497087 4.333354 24 C 2.453501 6.693195 8.587729 5.395767 5.548765 25 C 6.388768 1.323839 1.353296 11.703397 4.126700 26 C 3.743446 7.869643 9.652339 4.833095 6.836869 27 C 2.829326 6.498264 8.573063 4.834835 5.608783 28 C 4.877910 8.725999 10.574714 3.510855 7.935316 29 C 4.214539 7.507110 9.595728 3.512382 6.900786 30 C 5.071859 8.568632 10.553585 2.592162 7.968589 31 C 6.466815 9.698857 11.688151 1.163175 9.285926 32 H 3.329171 4.968880 6.100528 10.939216 2.143943 33 H 2.951377 2.731718 4.162121 9.440800 2.159828 34 H 4.055881 3.303033 3.920211 11.101864 2.194045 35 H 2.796001 5.287998 7.172064 9.316138 2.830290 36 H 4.063482 5.509218 6.983900 11.064598 2.767390 37 H 3.259834 6.386859 7.986383 10.144240 3.502097 38 H 3.782866 1.921800 4.055499 9.709712 1.934187 39 H 5.274211 3.558436 4.967600 11.522083 2.707974 40 H 7.583494 6.073423 5.796763 15.061147 4.731064 41 H 7.578966 5.317150 5.866996 13.988842 4.713754 42 H 6.398816 3.228127 2.151989 12.861008 4.013762 43 H 3.358569 7.331863 8.682589 7.747657 5.836289 44 H 7.091812 2.103190 2.149762 11.860757 4.960892 45 H 4.107136 8.280565 9.906089 5.634145 7.129223 46 H 2.447836 5.758839 7.916709 5.654756 4.827010 47 H 5.844703 9.673874 11.445734 3.492344 8.914506 48 H 4.843757 7.645875 9.794879 3.495262 7.227378 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904865 3.073818 0.000000 15 C 1.505631 2.906627 3.874435 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825852 4.489540 17 C 3.570582 3.640906 1.397033 3.630763 4.920001 18 C 3.675299 4.446006 5.911357 4.279302 2.220710 19 C 4.439893 4.407130 2.451755 4.844876 5.827479 20 C 4.745080 4.807137 2.442487 4.685716 6.172534 21 C 4.907736 2.534592 3.628700 6.126385 5.435243 22 C 3.914589 4.583058 6.195844 4.756198 2.439111 23 C 5.072914 5.090938 2.798387 5.183576 6.530077 24 C 4.940442 5.564954 7.047591 5.331964 3.584022 25 C 5.644013 3.477887 4.237359 6.572784 6.146237 26 C 6.171154 6.702740 8.342743 6.607174 4.731104 27 C 5.219849 5.814726 7.061230 5.377012 4.120817 28 C 7.362440 7.829536 9.446198 7.682301 5.978376 29 C 6.582190 7.081363 8.331002 6.648942 5.506440 30 C 7.544771 8.000456 9.446831 7.705923 6.308197 31 C 8.919257 9.322026 10.745920 9.012112 7.718877 32 H 1.094381 2.818766 2.631185 2.151244 2.107960 33 H 2.796148 1.093038 3.466373 4.145578 2.574810 34 H 2.766332 1.089913 2.829853 4.236489 3.124678 35 H 2.165782 4.183821 3.546465 1.090898 2.744481 36 H 2.172309 4.240565 2.700695 1.093005 3.442452 37 H 2.164585 4.703011 4.014315 1.093149 2.718969 38 H 3.221859 2.408354 2.737248 3.781970 3.749284 39 H 3.759329 3.872778 2.130098 3.641746 4.947093 40 H 5.150421 5.091748 3.427674 5.621371 6.467092 41 H 5.628820 5.714713 3.427687 5.392115 7.030747 42 H 5.099804 2.874880 3.935842 6.405307 5.620923 43 H 4.948970 5.461810 7.197634 5.796459 3.499176 44 H 6.491158 4.460856 5.035954 7.287602 6.982773 45 H 6.358566 6.879901 8.610860 6.914365 4.862321 46 H 4.565767 5.215246 6.215244 4.616278 3.711686 47 H 8.302444 8.732117 10.430340 8.657512 6.875674 48 H 7.044966 7.512939 8.580094 6.978030 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643819 6.823302 0.000000 19 C 1.385238 2.783487 8.003031 0.000000 20 C 2.758806 1.391640 8.157800 2.425257 0.000000 21 C 3.768875 4.309863 6.818452 4.531544 4.997279 22 C 6.660000 7.299809 1.373659 8.012115 8.564893 23 C 2.368916 2.386606 8.652420 1.387237 1.386348 24 C 7.918205 7.803911 1.470274 9.269664 9.172507 25 C 4.903511 4.348008 7.244130 5.577243 5.081566 26 C 9.130862 9.162279 2.511289 10.496542 10.527543 27 C 8.118185 7.584800 2.481637 9.420195 8.956456 28 C 10.326396 10.156628 3.780552 11.684680 11.534948 29 C 9.439072 8.753271 3.761651 10.724058 10.114609 30 C 10.470777 9.979492 4.273669 11.794269 11.353730 31 C 11.816159 11.197164 5.702636 13.125249 12.561732 32 H 2.738024 3.851165 4.308382 3.967458 4.817863 33 H 4.139252 4.493003 3.619477 5.471715 5.749788 34 H 2.893080 4.125306 4.782701 4.170701 5.120302 35 H 4.560362 3.845803 4.092860 5.579810 4.996969 36 H 3.363664 3.002812 5.346062 4.145066 3.845482 37 H 4.539230 4.631411 4.297488 5.500441 5.576100 38 H 4.025092 2.908343 4.931046 5.081358 4.228719 39 H 3.351862 1.084131 6.616191 3.867548 2.149134 40 H 2.153121 3.866843 8.653311 1.083410 3.411368 41 H 3.842857 2.165887 8.927491 3.401013 1.084135 42 H 3.698929 4.800984 7.092613 4.389433 5.367643 43 H 7.578413 8.339430 2.219836 8.919556 9.591038 44 H 5.790815 4.899518 7.948308 6.361009 5.539908 45 H 9.254418 9.554123 2.745160 10.622513 10.893517 46 H 7.355423 6.624990 2.668190 8.612504 7.985089 47 H 11.257817 11.186761 4.656492 12.624880 12.563839 48 H 9.778556 8.835389 4.629256 11.008889 10.163600 21 22 23 24 25 21 C 0.000000 22 C 6.875235 0.000000 23 C 5.072193 8.852153 0.000000 24 C 7.805558 2.539339 9.806886 0.000000 25 C 2.089705 7.664057 5.631428 7.930207 0.000000 26 C 8.856826 3.029355 11.108785 1.403346 9.055401 27 C 7.956422 3.776032 9.766152 1.402929 7.724507 28 C 9.889555 4.412638 12.213301 2.425529 9.874017 29 C 9.089005 4.958491 11.000646 2.426026 8.664358 30 C 9.999893 5.220288 12.170218 2.803608 9.700634 31 C 11.223436 6.625641 13.440800 4.232594 10.773577 32 H 4.948963 4.213324 4.838790 5.688320 6.037980 33 H 3.201963 3.824651 6.133011 4.641683 3.870379 34 H 2.648002 4.605594 5.111624 6.043689 4.137127 35 H 6.404076 4.865814 5.735784 4.895360 6.522059 36 H 6.152012 5.780722 4.323239 6.395755 6.579450 37 H 7.008180 4.632920 5.936805 5.357831 7.591617 38 H 3.679112 5.669690 5.131055 5.619075 3.143057 39 H 4.692630 7.283777 3.373841 7.427703 4.288528 40 H 5.042616 8.511457 2.162420 9.983777 6.325006 41 H 5.782209 9.438062 2.144950 9.846259 5.548935 42 H 1.081164 6.942548 5.166397 8.195447 3.149278 43 H 7.612260 1.080614 9.823244 2.949017 8.470727 44 H 3.135245 8.483096 6.222856 8.493026 1.081409 45 H 9.018782 2.733368 11.352790 2.164893 9.444793 46 H 7.345037 4.039230 8.860558 2.146571 7.005606 47 H 10.746892 5.073335 13.203905 3.408825 10.791988 48 H 9.408159 5.900116 11.153556 3.409494 8.755227 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809182 6.140470 8.076875 7.519645 8.393290 33 H 5.726148 4.945023 6.825751 6.182858 7.027857 34 H 7.074062 6.498758 8.291977 7.805542 8.620786 35 H 6.231116 4.685992 7.171678 5.872420 7.023145 36 H 7.688623 6.364367 8.747776 7.604500 8.716487 37 H 6.514711 5.552918 7.612965 6.804276 7.744598 38 H 6.945515 5.268784 7.798526 6.343960 7.541454 39 H 8.815692 7.029241 9.702193 8.105286 9.391219 40 H 11.151682 10.242960 12.388777 11.574241 12.588346 41 H 11.226544 9.500017 12.161294 10.580485 11.872514 42 H 9.177928 8.508197 10.291238 9.696821 10.532825 43 H 2.922749 4.322028 4.258669 5.322878 5.301761 44 H 9.616984 8.136639 10.323236 8.954038 10.023324 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344737 3.257875 0.000000 34 H 9.981537 2.609186 1.779648 0.000000 35 H 8.265173 3.059496 4.253870 4.743351 0.000000 36 H 9.995851 2.499028 4.713876 4.530880 1.776339 37 H 9.054185 2.476452 4.852333 4.878294 1.774386 38 H 8.707996 4.034413 2.593438 3.459706 3.483185 39 H 10.540172 4.309254 4.529280 4.583339 3.537621 40 H 13.946076 4.494154 6.149470 4.651479 6.451223 41 H 13.017709 5.796706 6.603376 6.120600 5.557151 42 H 11.802677 4.912393 3.586333 2.548796 6.839661 43 H 6.636524 5.146412 4.666357 5.387856 5.922135 44 H 10.998623 6.969315 4.764618 5.189277 7.117452 45 H 4.581838 6.841832 5.922643 7.089216 6.698171 46 H 4.598652 5.572171 4.465151 5.997044 3.825567 47 H 2.674798 8.955089 7.710543 9.129036 8.192182 48 H 2.675887 8.048518 6.678356 8.332620 6.087622 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984347 4.817124 0.000000 39 H 3.153650 4.698821 2.421694 0.000000 40 H 4.950479 6.147356 6.059176 4.950865 0.000000 41 H 4.513226 6.281188 4.778149 2.500402 4.299670 42 H 6.418905 7.185362 4.509754 5.359451 4.681575 43 H 6.816081 5.593355 6.664933 8.344940 9.350622 44 H 7.263218 8.337614 3.667694 4.675052 7.143742 45 H 8.000860 6.729518 7.468052 9.319555 11.188568 46 H 5.531487 4.937801 4.364786 6.013037 9.487896 47 H 9.734463 8.528184 8.826474 10.758999 13.290924 48 H 7.849078 7.215570 6.434500 8.081308 11.917104 41 42 43 44 45 41 H 0.000000 42 H 6.242039 0.000000 43 H 10.483429 7.606879 0.000000 44 H 5.818813 4.166165 9.291856 0.000000 45 H 11.664050 9.216976 2.261042 10.089161 0.000000 46 H 8.482008 7.961266 4.792177 7.392919 4.297025 47 H 13.211959 11.100988 4.708315 11.248156 2.453833 48 H 10.525214 10.105667 6.344601 8.925463 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625455 0.0595601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802945353 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 912. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1632 999. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.23D-15 for 1527 839. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000488 -0.000002311 -0.000001473 2 9 0.000000291 -0.000001795 -0.000000297 3 9 -0.000000191 0.000001081 0.000000201 4 8 -0.000000246 0.000001129 0.000000538 5 7 0.000000315 -0.000000844 0.000002167 6 7 -0.000000099 -0.000000136 -0.000001005 7 7 -0.000000432 0.000000425 0.000003064 8 7 0.000000013 -0.000000666 0.000003950 9 7 -0.000000341 0.000001751 -0.000000455 10 6 0.000000019 0.000000175 0.000000103 11 6 0.000000238 -0.000000403 -0.000001224 12 6 0.000000188 -0.000001017 0.000001055 13 6 0.000000021 0.000000313 0.000000285 14 6 -0.000000116 0.000000878 -0.000002080 15 6 0.000000266 -0.000000788 -0.000001528 16 6 0.000000198 -0.000000508 -0.000000056 17 6 -0.000000403 0.000001525 0.000000257 18 6 0.000000400 -0.000000990 -0.000001222 19 6 -0.000000126 -0.000000381 -0.000000196 20 6 -0.000000277 0.000001807 0.000000442 21 6 0.000000080 -0.000001415 0.000003087 22 6 0.000000358 -0.000002123 -0.000001651 23 6 -0.000000130 0.000000824 0.000000310 24 6 0.000000035 -0.000000372 -0.000001122 25 6 -0.000000031 0.000000229 0.000003944 26 6 0.000000176 -0.000001009 -0.000001365 27 6 -0.000000117 0.000000874 -0.000000621 28 6 0.000000115 -0.000000471 -0.000001273 29 6 -0.000000239 0.000001442 -0.000000525 30 6 -0.000000115 0.000000717 -0.000000723 31 6 -0.000000184 0.000001378 -0.000000628 32 1 0.000000228 -0.000001040 -0.000001506 33 1 0.000000182 -0.000001114 0.000001096 34 1 0.000000296 -0.000001891 0.000000802 35 1 -0.000000214 0.000001541 -0.000001875 36 1 -0.000000162 0.000001175 -0.000002123 37 1 0.000000017 0.000000526 -0.000003103 38 1 -0.000000280 0.000001118 0.000001457 39 1 -0.000000431 0.000002249 0.000000603 40 1 0.000000243 -0.000001090 -0.000000223 41 1 -0.000000494 0.000002707 0.000000689 42 1 0.000000257 -0.000002318 0.000002920 43 1 0.000000570 -0.000002904 -0.000001699 44 1 -0.000000354 0.000000952 0.000004759 45 1 0.000000423 -0.000002002 -0.000001624 46 1 -0.000000243 0.000001407 -0.000000559 47 1 0.000000230 -0.000001026 -0.000001333 48 1 -0.000000424 0.000002392 -0.000000241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004759 RMS 0.000001284 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 0.000000050 Search for a local minimum. Step number 231 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 231 DE= -3.82D-11 DEPred=-1.09D-11 R= 3.51D+00 Trust test= 3.51D+00 RLast= 1.34D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 231 230 229 228 227 226 225 224 223 222 RFO step: Lambda=-3.30517858D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.43270 0.56730 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002066 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 -0.00000 0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 -0.00000 0.00000 -0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 -0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 0.00000 2.10889 A38 2.19240 -0.00000 -0.00000 0.00000 -0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 -0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 -0.00000 0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 -0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 0.00000 1.99994 A46 2.07635 -0.00000 -0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 -0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 -0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12153 -0.00000 -0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 -0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 -0.00000 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2.10997 A73 2.07291 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 -0.00000 0.00000 -0.00000 2.10030 A75 2.09165 0.00000 -0.00000 0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 -0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 -0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 -0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 0.00000 2.09123 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 -0.00000 -0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 -0.00000 -0.00000 0.00000 -0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 -0.00000 -0.00000 -0.00000 0.00660 D2 3.12112 -0.00000 -0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 -0.00000 0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 -0.00000 -0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 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D114 -3.13988 -0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000127 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-1.241977D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720599 2.572119 2 9 0 -3.568665 -1.110789 1.745518 3 9 0 -7.012481 -1.111374 -1.421974 4 8 0 -0.870880 0.268622 -1.268142 5 7 0 -2.116372 2.042198 0.709453 6 7 0 1.546302 -1.023605 0.239129 7 7 0 -1.807975 2.736009 -0.408251 8 7 0 -3.470216 3.763713 0.716456 9 7 0 8.641674 0.969539 -1.663915 10 6 0 -1.557700 -0.217217 -0.142857 11 6 0 -0.888939 -1.569579 0.262735 12 6 0 -1.426303 0.804076 1.011942 13 6 0 -3.036611 -0.461809 -0.473751 14 6 0 -0.805620 -2.526566 -0.929591 15 6 0 0.475065 -1.390096 0.874457 16 6 0 -3.968622 -0.892778 0.471572 17 6 0 -3.517901 -0.263993 -1.770259 18 6 0 2.648259 -0.974217 1.063729 19 6 0 -5.305126 -1.117970 0.185336 20 6 0 -4.850775 -0.476834 -2.109088 21 6 0 -3.108913 2.666773 1.363142 22 6 0 2.400798 -1.320547 2.369776 23 6 0 -5.723947 -0.900677 -1.119194 24 6 0 3.942809 -0.566296 0.498533 25 6 0 -2.650072 3.756349 -0.359982 26 6 0 5.123698 -0.597695 1.256091 27 6 0 4.007701 -0.131768 -0.833827 28 6 0 6.332101 -0.203648 0.705812 29 6 0 5.211379 0.263986 -1.395394 30 6 0 6.383511 0.231332 -0.627066 31 6 0 7.628229 0.638181 -1.199042 32 1 0 -1.532966 -2.012620 1.028642 33 1 0 -0.366508 1.026402 1.160727 34 1 0 -1.844476 0.412602 1.939190 35 1 0 -0.148431 -2.116436 -1.697675 36 1 0 -1.795880 -2.689939 -1.362436 37 1 0 -0.407199 -3.492167 -0.607332 38 1 0 -1.058945 1.225542 -1.330616 39 1 0 -2.811910 0.059100 -2.526915 40 1 0 -5.991245 -1.450689 0.954957 41 1 0 -5.211349 -0.319944 -3.119395 42 1 0 -3.524120 2.297213 2.290473 43 1 0 3.083840 -1.358043 3.206301 44 1 0 -2.663327 4.517487 -1.128057 45 1 0 5.106104 -0.938981 2.285881 46 1 0 3.095988 -0.108506 -1.420083 47 1 0 7.239282 -0.232832 1.299878 48 1 0 5.250640 0.599902 -2.426225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748956 4.678983 0.000000 4 O 4.617833 4.273519 6.296612 0.000000 5 N 5.082424 3.622693 6.201603 2.933889 0.000000 6 N 2.562503 5.332888 8.718930 3.128016 4.799535 7 N 5.939310 4.747273 6.551097 2.775889 1.351201 8 N 7.163234 4.982914 6.394294 4.786527 2.190105 9 N 9.353917 12.846959 15.793711 9.546549 11.068831 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678912 2.965561 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098176 6.385165 2.816373 5.027737 15 C 1.750890 4.145903 7.836749 3.025499 4.303884 16 C 5.228882 1.352935 3.591432 3.737841 3.478720 17 C 6.258852 3.616673 3.612679 2.746364 3.664938 18 C 2.538598 6.255688 9.976344 4.400751 5.650308 19 C 6.534256 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824599 6.104844 4.205184 1.342587 22 C 1.712817 6.005679 10.150416 5.144296 5.871078 23 C 7.495344 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633720 11.135701 5.195174 6.600182 25 C 7.080889 5.382005 6.622173 4.019268 2.089699 26 C 4.705557 8.721237 12.438760 6.561800 7.725702 27 C 4.975189 8.063053 11.079258 4.914213 6.679230 28 C 6.080284 9.996452 13.543608 7.483479 8.741884 29 C 6.293189 9.425736 12.301020 6.083592 7.828688 30 C 6.768107 10.318733 13.486562 7.282758 8.792812 31 C 8.193124 11.708960 14.746560 8.507420 10.028503 32 H 2.769297 2.339077 6.069831 3.304185 4.108989 33 H 3.283213 3.894018 7.443749 2.593844 2.073045 34 H 3.416209 2.308908 6.350449 3.354936 2.059554 35 H 4.380738 4.956300 6.942719 2.528821 5.192426 36 H 4.784360 3.910991 5.450536 3.101226 5.175766 37 H 3.818525 4.604533 7.068350 3.846454 5.940066 38 H 5.212967 4.606488 6.396414 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858825 40 H 6.935513 2.570878 2.609187 5.840919 5.222563 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871160 3.451585 6.129388 4.880431 2.132232 43 H 2.447697 6.815486 11.109342 6.189224 6.696125 44 H 8.014991 6.383930 7.119383 4.613604 3.130920 45 H 4.437184 8.693280 12.674305 7.057883 7.970992 46 H 4.904183 7.446019 10.158095 3.987650 6.027367 47 H 6.780323 10.852701 14.535924 8.521790 9.646379 48 H 7.116509 9.905051 12.422605 6.238903 8.135451 6 7 8 9 10 6 N 0.000000 7 N 5.079860 0.000000 8 N 6.950663 2.254814 0.000000 9 N 7.611734 10.672032 12.655886 0.000000 10 C 3.229707 2.975671 4.499327 10.380233 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574079 2.427959 3.608926 10.418817 1.547212 13 C 4.671928 3.426351 4.411309 11.825717 1.535088 14 C 3.025944 5.382492 7.026889 10.100165 2.552973 15 C 1.298271 4.886958 6.492454 8.871568 2.557872 16 C 5.521370 4.313998 4.689487 12.924708 2.578071 17 C 5.500981 3.711998 4.733756 12.222445 2.548138 18 C 1.377212 5.982518 7.746246 6.865803 4.440607 19 C 6.852289 5.237897 5.242119 14.222891 3.868109 20 C 6.836350 4.740658 5.279383 13.577052 3.844191 21 C 6.045934 2.198878 1.323639 12.252345 3.604399 22 C 2.314734 6.472006 7.940528 7.775840 4.816677 23 C 7.397071 5.391267 5.495948 14.497085 4.333354 24 C 2.453501 6.693205 8.587748 5.395767 5.548769 25 C 6.388776 1.323839 1.353296 11.703421 4.126700 26 C 3.743444 7.869670 9.652381 4.833095 6.836878 27 C 2.829327 6.498258 8.573062 4.834835 5.608781 28 C 4.877908 8.726028 10.574757 3.510855 7.935325 29 C 4.214540 7.507109 9.595734 3.512382 6.900786 30 C 5.071859 8.568649 10.553612 2.592162 7.968594 31 C 6.466815 9.698875 11.688181 1.163175 9.285931 32 H 3.329170 4.968880 6.100527 10.939215 2.143943 33 H 2.951392 2.731717 4.162122 9.440824 2.159829 34 H 4.055894 3.303034 3.920211 11.101886 2.194045 35 H 2.795998 5.287999 7.172060 9.316132 2.830288 36 H 4.063479 5.509222 6.983897 11.064592 2.767391 37 H 3.259825 6.386860 7.986381 10.144224 3.502097 38 H 3.782866 1.921800 4.055496 9.709718 1.934187 39 H 5.274207 3.558436 4.967594 11.522077 2.707974 40 H 7.583497 6.073428 5.796763 15.061152 4.731064 41 H 7.578962 5.317152 5.866989 13.988832 4.713754 42 H 6.398830 3.228127 2.151989 12.861043 4.013759 43 H 3.358569 7.331856 8.682590 7.747655 5.836287 44 H 7.091817 2.103190 2.149762 11.860780 4.960892 45 H 4.107133 8.280603 9.906144 5.634145 7.129235 46 H 2.447840 5.758813 7.916686 5.654756 4.827001 47 H 5.844701 9.673913 11.445790 3.492344 8.914518 48 H 4.843759 7.645863 9.794870 3.495262 7.227375 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073815 0.000000 15 C 1.505631 2.906629 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825847 4.489543 17 C 3.570582 3.640905 1.397033 3.630761 4.920000 18 C 3.675298 4.446017 5.911358 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844869 5.827482 20 C 4.745080 4.807136 2.442487 4.685712 6.172533 21 C 4.907735 2.534592 3.628695 6.126382 5.435246 22 C 3.914589 4.583061 6.195845 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183570 6.530078 24 C 4.940442 5.564968 7.047592 5.331958 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171152 6.702767 8.342749 6.607160 4.731103 27 C 5.219850 5.814728 7.061226 5.377015 4.120818 28 C 7.362438 7.829563 9.446204 7.682288 5.978375 29 C 6.582191 7.081369 8.331000 6.648943 5.506440 30 C 7.544770 8.000474 9.446833 7.705916 6.308196 31 C 8.919257 9.322045 10.745922 9.012105 7.718877 32 H 1.094381 2.818764 2.631188 2.151244 2.107960 33 H 2.796148 1.093038 3.466373 4.145580 2.574813 34 H 2.766333 1.089913 2.829853 4.236489 3.124684 35 H 2.165782 4.183822 3.546459 1.090898 2.744482 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947091 40 H 5.150421 5.091749 3.427674 5.621364 6.467095 41 H 5.628820 5.714712 3.427687 5.392112 7.030745 42 H 5.099803 2.874880 3.935836 6.405303 5.620928 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358562 6.879935 8.610869 6.914345 4.862318 46 H 4.565770 5.215234 6.215235 4.616292 3.711688 47 H 8.302442 8.732151 10.430349 8.657494 6.875673 48 H 7.044968 7.512939 8.580088 6.978037 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643824 6.823300 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768873 4.309857 6.818466 4.531540 4.997272 22 C 6.660006 7.299807 1.373659 8.012121 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918210 7.803908 1.470274 9.269667 9.172503 25 C 4.903513 4.348007 7.244137 5.577246 5.081565 26 C 9.130872 9.162280 2.511289 10.496550 10.527542 27 C 8.118185 7.584792 2.481637 9.420193 8.956448 28 C 10.326405 10.156628 3.780551 11.684687 11.534947 29 C 9.439072 8.753263 3.761651 10.724057 10.114600 30 C 10.470783 9.979489 4.273669 11.794272 11.353725 31 C 11.816164 11.197161 5.702636 13.125252 12.561727 32 H 2.738027 3.851169 4.308382 3.967462 4.817867 33 H 4.139253 4.493003 3.619489 5.471715 5.749788 34 H 2.893081 4.125305 4.782715 4.170702 5.120301 35 H 4.560354 3.845795 4.092858 5.579800 4.996959 36 H 3.363655 3.002813 5.346059 4.145056 3.845479 37 H 4.539227 4.631411 4.297481 5.500438 5.576098 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616186 3.867548 2.149133 40 H 2.153121 3.866843 8.653316 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698922 4.800975 7.092631 4.389426 5.367633 43 H 7.578419 8.339429 2.219836 8.919564 9.591038 44 H 5.790818 4.899518 7.948313 6.361013 5.539909 45 H 9.254431 9.554126 2.745159 10.622524 10.893519 46 H 7.355417 6.624977 2.668190 8.612497 7.985076 47 H 11.257830 11.186764 4.656491 12.624890 12.563840 48 H 9.778553 8.835378 4.629256 11.008884 10.163588 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072188 8.852157 0.000000 24 C 7.805579 2.539339 9.806886 0.000000 25 C 2.089705 7.664056 5.631430 7.930220 0.000000 26 C 8.856867 3.029355 11.108788 1.403345 9.055434 27 C 7.956425 3.776030 9.766146 1.402929 7.724501 28 C 9.889597 4.412638 12.213303 2.425529 9.874053 29 C 9.089013 4.958489 11.000640 2.426026 8.664358 30 C 9.999921 5.220287 12.170217 2.803607 9.700655 31 C 11.223466 6.625640 13.440798 4.232593 10.773600 32 H 4.948961 4.213325 4.838794 5.688320 6.037980 33 H 3.201964 3.824651 6.133011 4.641702 3.870379 34 H 2.648002 4.605602 5.111624 6.043707 4.137127 35 H 6.404072 4.865816 5.735773 4.895356 6.522058 36 H 6.152007 5.780722 4.323231 6.395750 6.579452 37 H 7.008178 4.632920 5.936803 5.357819 7.591617 38 H 3.679110 5.669682 5.131057 5.619076 3.143056 39 H 4.692624 7.283772 3.373841 7.427697 4.288525 40 H 5.042613 8.511465 2.162420 9.983782 6.325010 41 H 5.782202 9.438060 2.144950 9.846253 5.548934 42 H 1.081164 6.942559 5.166388 8.195471 3.149278 43 H 7.612264 1.080614 9.823248 2.949016 8.470722 44 H 3.135245 8.483092 6.222859 8.493037 1.081409 45 H 9.018836 2.733369 11.352796 2.164892 9.444839 46 H 7.345019 4.039228 8.860548 2.146571 7.005578 47 H 10.746946 5.073336 13.203909 3.408825 10.792035 48 H 9.408155 5.900114 11.153547 3.409494 8.755214 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076873 7.519646 8.393289 33 H 5.726181 4.945028 6.825784 6.182868 7.027880 34 H 7.074092 6.498764 8.292008 7.805551 8.620807 35 H 6.231103 4.685997 7.171666 5.872422 7.023139 36 H 7.688610 6.364371 8.747763 7.604502 8.716481 37 H 6.514686 5.552920 7.612940 6.804275 7.744584 38 H 6.945525 5.268775 7.798537 6.343954 7.541458 39 H 8.815690 7.029230 9.702190 8.105276 9.391212 40 H 11.151692 10.242959 12.388786 11.574241 12.588351 41 H 11.226540 9.500006 12.161289 10.580473 11.872505 42 H 9.177973 8.508203 10.291285 9.696833 10.532856 43 H 2.922751 4.322026 4.258670 5.322875 5.301759 44 H 9.617016 8.136630 10.323270 8.954035 10.023342 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344761 3.257872 0.000000 34 H 9.981559 2.609184 1.779648 0.000000 35 H 8.265167 3.059497 4.253875 4.743352 0.000000 36 H 9.995845 2.499027 4.713878 4.530878 1.776339 37 H 9.054170 2.476453 4.852335 4.878295 1.774386 38 H 8.708002 4.034412 2.593437 3.459705 3.483186 39 H 10.540165 4.309258 4.529279 4.583338 3.537615 40 H 13.946080 4.494157 6.149471 4.651480 6.451213 41 H 13.017700 5.796711 6.603376 6.120599 5.557140 42 H 11.802711 4.912390 3.586335 2.548796 6.839656 43 H 6.636522 5.146414 4.666353 5.387862 5.922138 44 H 10.998644 6.969316 4.764618 5.189277 7.117450 45 H 4.581838 6.841827 5.922683 7.089255 6.698152 46 H 4.598652 5.572174 4.465140 5.997037 3.825584 47 H 2.674798 8.955085 7.710582 9.129073 8.192166 48 H 2.675887 8.048521 6.678358 8.332623 6.087630 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984354 4.817124 0.000000 39 H 3.153656 4.698822 2.421695 0.000000 40 H 4.950468 6.147352 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418897 7.185359 4.509751 5.359443 4.681568 43 H 6.816082 5.593357 6.664923 8.344935 9.350631 44 H 7.263222 8.337615 3.667694 4.675051 7.143746 45 H 8.000840 6.729483 7.468068 9.319555 11.188581 46 H 5.531501 4.937818 4.364763 6.013022 9.487891 47 H 9.734446 8.528153 8.826490 10.758998 13.290936 48 H 7.849086 7.215576 6.434489 8.081295 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242029 0.000000 43 H 10.483427 7.606889 0.000000 44 H 5.818813 4.166165 9.291848 0.000000 45 H 11.664049 9.217035 2.261048 10.089205 0.000000 46 H 8.481993 7.961252 4.792173 7.392888 4.297025 47 H 13.211956 11.101046 4.708317 11.248203 2.453834 48 H 10.525199 10.105668 6.344598 8.925446 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800505286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1892. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1636 1439. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3337. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3219 618. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000469 -0.000002400 -0.000001598 2 9 0.000000319 -0.000001746 -0.000000366 3 9 -0.000000213 0.000001081 0.000000224 4 8 -0.000000223 0.000001151 0.000000483 5 7 0.000000114 -0.000000684 0.000002201 6 7 0.000000066 -0.000000194 -0.000001069 7 7 -0.000000241 0.000000298 0.000003020 8 7 -0.000000069 -0.000000675 0.000004147 9 7 -0.000000350 0.000001776 -0.000000447 10 6 -0.000000021 0.000000087 0.000000141 11 6 0.000000102 -0.000000305 -0.000001216 12 6 0.000000124 -0.000000964 0.000001082 13 6 -0.000000061 0.000000320 0.000000153 14 6 -0.000000079 0.000000816 -0.000002122 15 6 0.000000246 -0.000000794 -0.000001342 16 6 0.000000145 -0.000000576 -0.000000036 17 6 -0.000000303 0.000001513 0.000000408 18 6 0.000000210 -0.000000922 -0.000001300 19 6 0.000000042 -0.000000360 -0.000000065 20 6 -0.000000318 0.000001793 0.000000454 21 6 0.000000200 -0.000001491 0.000003116 22 6 0.000000450 -0.000002125 -0.000001584 23 6 -0.000000152 0.000000852 0.000000191 24 6 0.000000100 -0.000000364 -0.000001085 25 6 -0.000000058 0.000000142 0.000003944 26 6 0.000000149 -0.000001026 -0.000001344 27 6 -0.000000165 0.000000844 -0.000000658 28 6 0.000000096 -0.000000526 -0.000001010 29 6 -0.000000385 0.000001420 -0.000000629 30 6 -0.000000194 0.000000730 -0.000000739 31 6 0.000000054 0.000001413 -0.000000734 32 1 0.000000232 -0.000001019 -0.000001522 33 1 0.000000157 -0.000001115 0.000001093 34 1 0.000000312 -0.000001879 0.000000783 35 1 -0.000000218 0.000001550 -0.000001856 36 1 -0.000000147 0.000001189 -0.000002108 37 1 0.000000005 0.000000534 -0.000003087 38 1 -0.000000258 0.000001162 0.000001389 39 1 -0.000000430 0.000002233 0.000000614 40 1 0.000000204 -0.000001089 -0.000000247 41 1 -0.000000510 0.000002710 0.000000667 42 1 0.000000292 -0.000002249 0.000002836 43 1 0.000000577 -0.000002899 -0.000001692 44 1 -0.000000342 0.000000963 0.000004718 45 1 0.000000423 -0.000001959 -0.000001650 46 1 -0.000000210 0.000001379 -0.000000544 47 1 0.000000263 -0.000000980 -0.000001337 48 1 -0.000000400 0.000002387 -0.000000277 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004718 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000032 Search for a local minimum. Step number 232 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 232 DE= 5.18D-11 DEPred=-1.24D-11 R=-4.17D+00 Trust test=-4.17D+00 RLast= 7.58D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 232 231 230 229 228 227 226 225 224 223 RFO step: Lambda=-1.40893807D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.50854 0.49146 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001791 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 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-0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000114 0.000006 NO RMS Displacement 0.000018 0.000004 NO Predicted change in Energy=-6.787694D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720586 2.572120 2 9 0 -3.568668 -1.110798 1.745513 3 9 0 -7.012476 -1.111379 -1.421988 4 8 0 -0.870879 0.268635 -1.268134 5 7 0 -2.116382 2.042198 0.709465 6 7 0 1.546305 -1.023602 0.239128 7 7 0 -1.807984 2.736016 -0.408235 8 7 0 -3.470234 3.763707 0.716471 9 7 0 8.641682 0.969511 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262734 12 6 0 -1.426310 0.804077 1.011950 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805616 -2.526557 -0.929595 15 6 0 0.475067 -1.390089 0.874457 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517897 -0.263986 -1.770260 18 6 0 2.648261 -0.974211 1.063728 19 6 0 -5.305125 -1.117977 0.185327 20 6 0 -4.850770 -0.476828 -2.109093 21 6 0 -3.108928 2.666766 1.363153 22 6 0 2.400799 -1.320536 2.369776 23 6 0 -5.723943 -0.900679 -1.119203 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650086 3.756352 -0.359965 26 6 0 5.123697 -0.597671 1.256096 27 6 0 4.007709 -0.131797 -0.833838 28 6 0 6.332101 -0.203632 0.705815 29 6 0 5.211389 0.263949 -1.395408 30 6 0 6.383517 0.231318 -0.627073 31 6 0 7.628236 0.638159 -1.199052 32 1 0 -1.532963 -2.012618 1.028640 33 1 0 -0.366515 1.026406 1.160739 34 1 0 -1.844484 0.412598 1.939196 35 1 0 -0.148429 -2.116422 -1.697678 36 1 0 -1.795876 -2.689931 -1.362439 37 1 0 -0.407192 -3.492157 -0.607339 38 1 0 -1.058948 1.225553 -1.330605 39 1 0 -2.811906 0.059113 -2.526913 40 1 0 -5.991245 -1.450702 0.954944 41 1 0 -5.211342 -0.319935 -3.119401 42 1 0 -3.524137 2.297200 2.290481 43 1 0 3.083841 -1.358031 3.206302 44 1 0 -2.663341 4.517493 -1.128036 45 1 0 5.106099 -0.938932 2.285894 46 1 0 3.096000 -0.108552 -1.420100 47 1 0 7.239279 -0.232797 1.299886 48 1 0 5.250654 0.599841 -2.426247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622694 6.201602 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799543 7 N 5.939301 4.747274 6.551097 2.775889 1.351201 8 N 7.163227 4.982913 6.394290 4.786527 2.190105 9 N 9.353918 12.846969 15.793711 9.546554 11.068857 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914635 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478720 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400750 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965231 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144292 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600194 25 C 7.080880 5.382005 6.622170 4.019268 2.089699 26 C 4.705557 8.721241 12.438759 6.561796 7.725702 27 C 4.975189 8.063063 11.079259 4.914223 6.679262 28 C 6.080284 9.996457 13.543607 7.483477 8.741890 29 C 6.293190 9.425747 12.301021 6.083602 7.828722 30 C 6.768108 10.318742 13.486562 7.282762 8.792833 31 C 8.193124 11.708970 14.746560 8.507425 10.028527 32 H 2.769297 2.339077 6.069834 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416204 2.308909 6.350450 3.354936 2.059554 35 H 4.380742 4.956297 6.942713 2.528821 5.192427 36 H 4.784363 3.910986 5.450531 3.101229 5.175765 37 H 3.818532 4.604532 7.068348 3.846454 5.940066 38 H 5.212960 4.606488 6.396413 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609188 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451582 6.129384 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189219 6.696124 44 H 8.014982 6.383930 7.119381 4.613604 3.130920 45 H 4.437184 8.693281 12.674304 7.057875 7.970979 46 H 4.904184 7.446032 10.158098 3.987668 6.027413 47 H 6.780323 10.852704 14.535922 8.521786 9.646378 48 H 7.116509 9.905064 12.422607 6.238917 8.135496 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672059 12.655921 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427960 3.608926 10.418836 1.547212 13 C 4.671929 3.426351 4.411306 11.825722 1.535088 14 C 3.025941 5.382493 7.026887 10.100157 2.552973 15 C 1.298270 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313998 4.689484 12.924714 2.578071 17 C 5.500981 3.711997 4.733753 12.222446 2.548138 18 C 1.377212 5.982523 7.746253 6.865803 4.440609 19 C 6.852291 5.237897 5.242116 14.222896 3.868109 20 C 6.836349 4.740657 5.279378 13.577052 3.844191 21 C 6.045944 2.198878 1.323639 12.252376 3.604398 22 C 2.314734 6.472003 7.940528 7.775841 4.816675 23 C 7.397072 5.391266 5.495944 14.497086 4.333354 24 C 2.453501 6.693216 8.587763 5.395768 5.548773 25 C 6.388784 1.323839 1.353296 11.703453 4.126699 26 C 3.743445 7.869668 9.652382 4.833095 6.836877 27 C 2.829326 6.498291 8.573101 4.834835 5.608792 28 C 4.877909 8.726032 10.574766 3.510855 7.935326 29 C 4.214539 7.507145 9.595776 3.512382 6.900796 30 C 5.071859 8.568670 10.553639 2.592162 7.968601 31 C 6.466815 9.698900 11.688213 1.163175 9.285939 32 H 3.329169 4.968880 6.100525 10.939214 2.143944 33 H 2.951403 2.731716 4.162122 9.440847 2.159829 34 H 4.055903 3.303034 3.920211 11.101906 2.194045 35 H 2.795996 5.287999 7.172059 9.316124 2.830288 36 H 4.063476 5.509224 6.983895 11.064584 2.767392 37 H 3.259819 6.386861 7.986380 10.144209 3.502097 38 H 3.782869 1.921801 4.055496 9.709731 1.934187 39 H 5.274206 3.558436 4.967590 11.522077 2.707975 40 H 7.583499 6.073428 5.796760 15.061157 4.731064 41 H 7.578960 5.317151 5.866984 13.988829 4.713754 42 H 6.398840 3.228127 2.151990 12.861075 4.013758 43 H 3.358569 7.331852 8.682590 7.747657 5.836285 44 H 7.091825 2.103190 2.149761 11.860814 4.960892 45 H 4.107135 8.280587 9.906129 5.634145 7.129230 46 H 2.447838 5.758863 7.916739 5.654756 4.827018 47 H 5.844702 9.673909 11.445790 3.492344 8.914516 48 H 4.843758 7.645913 9.794928 3.495262 7.227389 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940441 5.564979 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171153 6.702768 8.342749 6.607163 4.731103 27 C 5.219848 5.814754 7.061233 5.377001 4.120817 28 C 7.362438 7.829568 9.446205 7.682288 5.978375 29 C 6.582189 7.081396 8.331007 6.648929 5.506440 30 C 7.544770 8.000491 9.446837 7.705909 6.308196 31 C 8.919256 9.322063 10.745927 9.012097 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150421 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620930 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358564 6.879926 8.610866 6.914354 4.862320 46 H 4.565768 5.215271 6.215245 4.616270 3.711687 47 H 8.302442 8.732151 10.430348 8.657497 6.875673 48 H 7.044966 7.512973 8.580098 6.978018 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385239 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309853 6.818475 4.531537 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903512 4.348005 7.244143 5.577244 5.081562 26 C 9.130873 9.162277 2.511289 10.496551 10.527540 27 C 8.118192 7.584795 2.481637 9.420198 8.956449 28 C 10.326408 10.156626 3.780551 11.684689 11.534945 29 C 9.439080 8.753266 3.761651 10.724062 10.114601 30 C 10.470788 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197162 5.702636 13.125256 12.561727 32 H 2.738029 3.851171 4.308382 3.967464 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845790 4.092858 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539226 4.631410 4.297477 5.500436 5.576097 38 H 4.025093 2.908343 4.931044 5.081359 4.228719 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367629 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790817 4.899516 7.948318 6.361011 5.539907 45 H 9.254430 9.554122 2.745159 10.622524 10.893516 46 H 7.355427 6.624983 2.668190 8.612504 7.985080 47 H 11.257830 11.186761 4.656491 12.624891 12.563837 48 H 9.778563 8.835383 4.629256 11.008891 10.163591 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805594 2.539339 9.806887 0.000000 25 C 2.089705 7.664053 5.631427 7.930233 0.000000 26 C 8.856869 3.029355 11.108787 1.403345 9.055433 27 C 7.956460 3.776031 9.766149 1.402929 7.724538 28 C 9.889606 4.412638 12.213302 2.425529 9.874059 29 C 9.089052 4.958490 11.000643 2.426026 8.664399 30 C 9.999946 5.220288 12.170218 2.803608 9.700680 31 C 11.223495 6.625641 13.440799 4.232594 10.773629 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641715 3.870379 34 H 2.648002 4.605603 5.111625 6.043719 4.137127 35 H 6.404071 4.865818 5.735767 4.895353 6.522057 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936801 5.357812 7.591617 38 H 3.679109 5.669677 5.131056 5.619080 3.143056 39 H 4.692621 7.283769 3.373841 7.427696 4.288522 40 H 5.042611 8.511468 2.162420 9.983785 6.325009 41 H 5.782198 9.438059 2.144950 9.846251 5.548931 42 H 1.081164 6.942562 5.166384 8.195488 3.149278 43 H 7.612265 1.080614 9.823249 2.949017 8.470719 44 H 3.135245 8.483088 6.222857 8.493049 1.081409 45 H 9.018824 2.733369 11.352795 2.164893 9.444822 46 H 7.345068 4.039229 8.860553 2.146571 7.005631 47 H 10.746947 5.073335 13.203908 3.408825 10.792032 48 H 9.408206 5.900115 11.153551 3.409494 8.755271 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393288 33 H 5.726181 4.945060 6.825790 6.182900 7.027900 34 H 7.074095 6.498789 8.292015 7.805577 8.620824 35 H 6.231107 4.685983 7.171667 5.872408 7.023133 36 H 7.688613 6.364360 8.747764 7.604490 8.716475 37 H 6.514689 5.552898 7.612939 6.804252 7.744571 38 H 6.945521 5.268794 7.798537 6.343974 7.541468 39 H 8.815686 7.029232 9.702187 8.105278 9.391212 40 H 11.151694 10.242965 12.388789 11.574247 12.588356 41 H 11.226537 9.500005 12.161286 10.580472 11.872503 42 H 9.177977 8.508238 10.291295 9.696871 10.532882 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617014 8.136668 10.323275 8.954077 10.023368 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344783 3.257870 0.000000 34 H 9.981578 2.609183 1.779648 0.000000 35 H 8.265159 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499026 4.713879 4.530877 1.776339 37 H 9.054156 2.476453 4.852336 4.878295 1.774386 38 H 8.708013 4.034412 2.593437 3.459705 3.483186 39 H 10.540165 4.309260 4.529279 4.583338 3.537611 40 H 13.946085 4.494158 6.149471 4.651480 6.451208 41 H 13.017697 5.796714 6.603376 6.120599 5.557135 42 H 11.802740 4.912387 3.586336 2.548795 6.839655 43 H 6.636524 5.146413 4.666351 5.387863 5.922140 44 H 10.998674 6.969316 4.764618 5.189277 7.117450 45 H 4.581838 6.841829 5.922671 7.089248 6.698163 46 H 4.598652 5.572171 4.465185 5.997070 3.825560 47 H 2.674798 8.955086 7.710582 9.129075 8.192171 48 H 2.675887 8.048518 6.678399 8.332654 6.087609 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950461 6.147350 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778148 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681564 43 H 6.816083 5.593359 6.664918 8.344932 9.350635 44 H 7.263222 8.337615 3.667694 4.675049 7.143745 45 H 8.000849 6.729497 7.468056 9.319550 11.188582 46 H 5.531482 4.937784 4.364795 6.013028 9.487898 47 H 9.734450 8.528157 8.826485 10.758993 13.290938 48 H 7.849068 7.215545 6.434518 8.081299 11.917108 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818810 4.166165 9.291844 0.000000 45 H 11.664045 9.217025 2.261044 10.089187 0.000000 46 H 8.481994 7.961298 4.792175 7.392943 4.297025 47 H 13.211951 11.101049 4.708316 11.248198 2.453833 48 H 10.525198 10.105716 6.344600 8.925506 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797476736 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2319 1853. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 760. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2233 2208. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000494 -0.000002374 -0.000001722 2 9 0.000000341 -0.000001723 -0.000000391 3 9 -0.000000176 0.000001089 0.000000248 4 8 -0.000000238 0.000001137 0.000000474 5 7 0.000000100 -0.000000748 0.000002293 6 7 0.000000150 -0.000000198 -0.000001180 7 7 -0.000000120 0.000000310 0.000002867 8 7 0.000000038 -0.000000765 0.000004116 9 7 -0.000000252 0.000001813 -0.000000494 10 6 0.000000008 0.000000042 0.000000117 11 6 0.000000071 -0.000000247 -0.000001220 12 6 0.000000121 -0.000000976 0.000001059 13 6 -0.000000052 0.000000350 0.000000154 14 6 -0.000000058 0.000000795 -0.000002119 15 6 0.000000104 -0.000000883 -0.000001184 16 6 0.000000049 -0.000000638 -0.000000012 17 6 -0.000000294 0.000001517 0.000000416 18 6 0.000000188 -0.000000909 -0.000001240 19 6 0.000000123 -0.000000337 -0.000000043 20 6 -0.000000375 0.000001768 0.000000483 21 6 0.000000089 -0.000001354 0.000003136 22 6 0.000000474 -0.000002140 -0.000001524 23 6 -0.000000180 0.000000849 0.000000135 24 6 0.000000110 -0.000000353 -0.000001121 25 6 -0.000000213 0.000000199 0.000004070 26 6 0.000000218 -0.000001043 -0.000001324 27 6 -0.000000134 0.000000872 -0.000000690 28 6 0.000000170 -0.000000471 -0.000001177 29 6 -0.000000216 0.000001441 -0.000000550 30 6 -0.000000100 0.000000763 -0.000000795 31 6 -0.000000322 0.000001285 -0.000000551 32 1 0.000000214 -0.000001010 -0.000001537 33 1 0.000000162 -0.000001095 0.000001097 34 1 0.000000308 -0.000001890 0.000000790 35 1 -0.000000219 0.000001558 -0.000001850 36 1 -0.000000150 0.000001192 -0.000002108 37 1 0.000000003 0.000000537 -0.000003077 38 1 -0.000000247 0.000001190 0.000001393 39 1 -0.000000417 0.000002233 0.000000617 40 1 0.000000194 -0.000001086 -0.000000273 41 1 -0.000000509 0.000002712 0.000000667 42 1 0.000000310 -0.000002263 0.000002807 43 1 0.000000573 -0.000002886 -0.000001697 44 1 -0.000000311 0.000000929 0.000004708 45 1 0.000000409 -0.000001982 -0.000001657 46 1 -0.000000236 0.000001400 -0.000000528 47 1 0.000000220 -0.000001004 -0.000001364 48 1 -0.000000422 0.000002394 -0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004708 RMS 0.000001282 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 233 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 233 DE= -1.36D-12 DEPred=-6.79D-12 R= 2.01D-01 Trust test= 2.01D-01 RLast= 4.69D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 233 232 231 230 229 228 227 226 225 224 RFO step: Lambda=-4.10745748D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825939D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002495 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 -0.00000 -0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 -0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 0.00000 0.00000 0.00000 0.00000 1.09985 D12 -3.12375 0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 D14 -2.07793 0.00000 0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 0.00000 0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 -0.00000 0.00000 -0.00000 -0.00000 -0.00461 D17 -3.13929 -0.00000 0.00000 -0.00000 -0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 -0.00000 -0.00000 -3.11303 D19 0.03548 -0.00000 0.00000 -0.00000 -0.00000 0.03548 D20 -0.00695 -0.00000 0.00000 0.00000 0.00000 -0.00695 D21 -3.11994 -0.00000 0.00000 0.00000 0.00000 -3.11994 D22 0.00362 0.00000 0.00000 -0.00000 -0.00000 0.00362 D23 -3.13421 0.00000 0.00000 0.00000 0.00000 -3.13421 D24 0.00544 0.00000 0.00000 -0.00000 -0.00000 0.00544 D25 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D26 0.00736 0.00000 0.00000 0.00000 0.00000 0.00736 D27 -3.14147 0.00000 0.00000 0.00000 0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 -0.00000 0.00000 -0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 -0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98202 0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 -0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16052 -0.00000 0.00000 -0.00000 -0.00000 1.16051 D40 -0.92406 0.00000 0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 0.00000 -0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 0.00000 -0.00000 -0.00000 1.12663 D44 -0.97334 0.00000 0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 0.00000 -0.00000 -0.00000 1.13228 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 0.00000 0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 -0.00000 0.00000 -0.00000 -0.00000 -0.98340 D53 2.16437 -0.00000 0.00000 -0.00000 -0.00000 2.16436 D54 1.12674 0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 0.00000 0.00000 0.00000 0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 -0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 -0.00000 -0.00000 -3.11796 D61 1.06270 -0.00000 0.00000 -0.00000 -0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 -0.00000 -0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00001 0.00001 1.93530 D64 -1.23684 0.00000 0.00000 0.00001 0.00001 -1.23683 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16755 D66 0.94349 0.00000 0.00000 0.00001 0.00001 0.94350 D67 -0.10284 0.00000 0.00000 0.00001 0.00001 -0.10284 D68 3.00821 0.00000 0.00000 0.00001 0.00001 3.00822 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 0.00000 0.00000 0.00000 0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 -0.00000 -0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05100 0.00000 0.00000 0.00004 0.00004 -3.05097 D90 0.09119 0.00000 0.00000 0.00004 0.00004 0.09123 D91 0.09484 0.00000 0.00000 0.00004 0.00004 0.09488 D92 -3.04615 0.00000 0.00000 0.00004 0.00004 -3.04611 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D102 0.01184 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000167 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-3.702302D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720590 2.572124 2 9 0 -3.568667 -1.110790 1.745518 3 9 0 -7.012479 -1.111380 -1.421980 4 8 0 -0.870879 0.268623 -1.268139 5 7 0 -2.116375 2.042199 0.709452 6 7 0 1.546302 -1.023604 0.239131 7 7 0 -1.807976 2.736010 -0.408252 8 7 0 -3.470220 3.763714 0.716450 9 7 0 8.641674 0.969535 -1.663920 10 6 0 -1.557700 -0.217216 -0.142855 11 6 0 -0.888939 -1.569578 0.262739 12 6 0 -1.426306 0.804078 1.011943 13 6 0 -3.036611 -0.461810 -0.473751 14 6 0 -0.805620 -2.526567 -0.929585 15 6 0 0.475065 -1.390093 0.874461 16 6 0 -3.968622 -0.892780 0.471571 17 6 0 -3.517898 -0.263995 -1.770259 18 6 0 2.648260 -0.974214 1.063730 19 6 0 -5.305126 -1.117973 0.185333 20 6 0 -4.850772 -0.476837 -2.109090 21 6 0 -3.108918 2.666775 1.363138 22 6 0 2.400799 -1.320540 2.369779 23 6 0 -5.723945 -0.900681 -1.119197 24 6 0 3.942809 -0.566295 0.498533 25 6 0 -2.650072 3.756350 -0.359986 26 6 0 5.123702 -0.597712 1.256084 27 6 0 4.007698 -0.131752 -0.833822 28 6 0 6.332105 -0.203667 0.705804 29 6 0 5.211376 0.264001 -1.395390 30 6 0 6.383512 0.231330 -0.627069 31 6 0 7.628229 0.638178 -1.199046 32 1 0 -1.532966 -2.012617 1.028647 33 1 0 -0.366511 1.026405 1.160731 34 1 0 -1.844481 0.412605 1.939191 35 1 0 -0.148431 -2.116436 -1.697670 36 1 0 -1.795880 -2.689941 -1.362428 37 1 0 -0.407197 -3.492166 -0.607324 38 1 0 -1.058944 1.225542 -1.330613 39 1 0 -2.811907 0.059099 -2.526914 40 1 0 -5.991245 -1.450693 0.954953 41 1 0 -5.211344 -0.319948 -3.119398 42 1 0 -3.524127 2.297215 2.290468 43 1 0 3.083841 -1.358030 3.206304 44 1 0 -2.663325 4.517487 -1.128061 45 1 0 5.106111 -0.939014 2.285869 46 1 0 3.095982 -0.108476 -1.420073 47 1 0 7.239289 -0.232865 1.299865 48 1 0 5.250634 0.599930 -2.426217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082422 3.622696 6.201604 2.933888 0.000000 6 N 2.562503 5.332890 8.718929 3.128015 4.799537 7 N 5.939307 4.747276 6.551100 2.775888 1.351201 8 N 7.163233 4.982917 6.394296 4.786526 2.190105 9 N 9.353917 12.846962 15.793708 9.546548 11.068835 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385163 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025498 4.303884 16 C 5.228884 1.352935 3.591432 3.737841 3.478722 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255691 9.976344 4.400749 5.650310 19 C 6.534259 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965238 3.824602 6.104844 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144294 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633723 11.135700 5.195172 6.600185 25 C 7.080886 5.382008 6.622176 4.019268 2.089699 26 C 4.705557 8.721243 12.438761 6.561802 7.725714 27 C 4.975188 8.063052 11.079255 4.914208 6.679223 28 C 6.080284 9.996457 13.543608 7.483481 8.741896 29 C 6.293189 9.425736 12.301016 6.083588 7.828683 30 C 6.768107 10.318736 13.486560 7.282757 8.792816 31 C 8.193123 11.708963 14.746558 8.507419 10.028507 32 H 2.769297 2.339076 6.069832 3.304185 4.108989 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416210 2.308909 6.350449 3.354936 2.059554 35 H 4.380739 4.956297 6.942715 2.528821 5.192426 36 H 4.784361 3.910987 5.450532 3.101228 5.175766 37 H 3.818527 4.604531 7.068348 3.846454 5.940066 38 H 5.212964 4.606489 6.396415 0.977224 2.438638 39 H 6.468249 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222565 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871161 3.451587 6.129387 4.880430 2.132232 43 H 2.447697 6.815489 11.109344 6.189221 6.696124 44 H 8.014987 6.383933 7.119387 4.613603 3.130920 45 H 4.437184 8.693288 12.674307 7.057887 7.971011 46 H 4.904183 7.446016 10.158090 3.987640 6.027350 47 H 6.780323 10.852708 14.535925 8.521793 9.646396 48 H 7.116508 9.905049 12.422600 6.238896 8.135440 6 7 8 9 10 6 N 0.000000 7 N 5.079861 0.000000 8 N 6.950665 2.254814 0.000000 9 N 7.611734 10.672034 12.655890 0.000000 10 C 3.229707 2.975671 4.499327 10.380234 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574082 2.427960 3.608926 10.418822 1.547212 13 C 4.671928 3.426352 4.411309 11.825717 1.535088 14 C 3.025943 5.382492 7.026888 10.100165 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521371 4.314000 4.689489 12.924709 2.578071 17 C 5.500980 3.711998 4.733755 12.222442 2.548138 18 C 1.377212 5.982518 7.746248 6.865803 4.440607 19 C 6.852289 5.237899 5.242122 14.222891 3.868109 20 C 6.836348 4.740659 5.279382 13.577049 3.844191 21 C 6.045938 2.198878 1.323639 12.252350 3.604399 22 C 2.314734 6.472004 7.940529 7.775840 4.816676 23 C 7.397071 5.391269 5.495950 14.497083 4.333354 24 C 2.453501 6.693206 8.587751 5.395767 5.548770 25 C 6.388776 1.323839 1.353296 11.703423 4.126700 26 C 3.743443 7.869681 9.652396 4.833095 6.836882 27 C 2.829328 6.498247 8.573054 4.834835 5.608778 28 C 4.877908 8.726037 10.574772 3.510855 7.935328 29 C 4.214541 7.507101 9.595726 3.512382 6.900783 30 C 5.071859 8.568650 10.553616 2.592162 7.968595 31 C 6.466816 9.698877 11.688185 1.163175 9.285932 32 H 3.329170 4.968880 6.100527 10.939215 2.143943 33 H 2.951396 2.731716 4.162122 9.440830 2.159829 34 H 4.055899 3.303034 3.920211 11.101893 2.194045 35 H 2.795998 5.287998 7.172059 9.316131 2.830288 36 H 4.063478 5.509224 6.983897 11.064592 2.767392 37 H 3.259822 6.386860 7.986381 10.144222 3.502097 38 H 3.782865 1.921799 4.055495 9.709717 1.934187 39 H 5.274206 3.558436 4.967591 11.522073 2.707974 40 H 7.583497 6.073430 5.796766 15.061153 4.731064 41 H 7.578960 5.317153 5.866988 13.988827 4.713754 42 H 6.398834 3.228127 2.151990 12.861051 4.013759 43 H 3.358569 7.331852 8.682589 7.747654 5.836286 44 H 7.091817 2.103190 2.149762 11.860780 4.960892 45 H 4.107131 8.280620 9.906168 5.634146 7.129241 46 H 2.447841 5.758792 7.916666 5.654756 4.826994 47 H 5.844701 9.673928 11.445811 3.492344 8.914523 48 H 4.843760 7.645848 9.794855 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446020 5.911359 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844867 5.827483 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183568 6.530078 24 C 4.940441 5.564972 7.047592 5.331957 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702778 8.342752 6.607154 4.731102 27 C 5.219850 5.814725 7.061223 5.377019 4.120818 28 C 7.362437 7.829573 9.446207 7.682283 5.978374 29 C 6.582191 7.081367 8.330997 6.648946 5.506441 30 C 7.544770 8.000479 9.446833 7.705914 6.308196 31 C 8.919257 9.322049 10.745922 9.012104 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766334 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714711 3.427687 5.392111 7.030745 42 H 5.099803 2.874880 3.935834 6.405302 5.620930 43 H 4.948970 5.461810 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035957 7.287603 6.982771 45 H 6.358560 6.879951 8.610873 6.914335 4.862317 46 H 4.565772 5.215223 6.215229 4.616301 3.711689 47 H 8.302440 8.732165 10.430352 8.657487 6.875672 48 H 7.044970 7.512932 8.580084 6.978043 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768874 4.309855 6.818470 4.531542 4.997271 22 C 6.660008 7.299807 1.373659 8.012123 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918211 7.803907 1.470274 9.269668 9.172501 25 C 4.903516 4.348007 7.244137 5.577249 5.081566 26 C 9.130876 9.162280 2.511288 10.496553 10.527542 27 C 8.118183 7.584787 2.481637 9.420190 8.956444 28 C 10.326409 10.156628 3.780551 11.684690 11.534946 29 C 9.439070 8.753259 3.761651 10.724055 10.114595 30 C 10.470783 9.979486 4.273669 11.794272 11.353723 31 C 11.816165 11.197158 5.702636 13.125252 12.561724 32 H 2.738027 3.851170 4.308382 3.967462 4.817868 33 H 4.139253 4.493003 3.619493 5.471716 5.749788 34 H 2.893080 4.125304 4.782721 4.170701 5.120300 35 H 4.560351 3.845792 4.092858 5.579796 4.996956 36 H 3.363652 3.002813 5.346059 4.145052 3.845478 37 H 4.539226 4.631411 4.297479 5.500436 5.576098 38 H 4.025094 2.908344 4.931041 5.081360 4.228721 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698922 4.800973 7.092637 4.389426 5.367631 43 H 7.578421 8.339428 2.219835 8.919566 9.591038 44 H 5.790821 4.899519 7.948312 6.361016 5.539911 45 H 9.254436 9.554128 2.745158 10.622529 10.893521 46 H 7.355412 6.624970 2.668190 8.612493 7.985070 47 H 11.257834 11.186765 4.656491 12.624894 12.563840 48 H 9.778550 8.835372 4.629256 11.008880 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072188 8.852158 0.000000 24 C 7.805584 2.539338 9.806885 0.000000 25 C 2.089705 7.664054 5.631432 7.930221 0.000000 26 C 8.856882 3.029356 11.108789 1.403345 9.055447 27 C 7.956418 3.776029 9.766143 1.402929 7.724491 28 C 9.889612 4.412638 12.213304 2.425529 9.874064 29 C 9.089009 4.958488 11.000636 2.426025 8.664348 30 C 9.999926 5.220287 12.170215 2.803607 9.700656 31 C 11.223471 6.625640 13.440796 4.232594 10.773602 32 H 4.948961 4.213325 4.838795 5.688320 6.037981 33 H 3.201964 3.824651 6.133011 4.641707 3.870379 34 H 2.648003 4.605605 5.111624 6.043714 4.137127 35 H 6.404072 4.865816 5.735769 4.895355 6.522057 36 H 6.152006 5.780722 4.323229 6.395749 6.579453 37 H 7.008178 4.632920 5.936801 5.357816 7.591617 38 H 3.679108 5.669679 5.131058 5.619074 3.143055 39 H 4.692621 7.283771 3.373841 7.427695 4.288523 40 H 5.042615 8.511468 2.162420 9.983783 6.325014 41 H 5.782200 9.438060 2.144950 9.846250 5.548934 42 H 1.081164 6.942564 5.166387 8.195478 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470719 44 H 3.135245 8.483089 6.222862 8.493036 1.081409 45 H 9.018860 2.733370 11.352799 2.164892 9.444859 46 H 7.345003 4.039227 8.860543 2.146571 7.005556 47 H 10.746967 5.073336 13.203911 3.408825 10.792053 48 H 9.408143 5.900113 11.153542 3.409494 8.755196 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076872 7.519647 8.393289 33 H 5.726194 4.945025 6.825796 6.182866 7.027886 34 H 7.074105 6.498763 8.292020 7.805552 8.620813 35 H 6.231098 4.686002 7.171661 5.872426 7.023138 36 H 7.688605 6.364375 8.747759 7.604505 8.716480 37 H 6.514676 5.552926 7.612931 6.804278 7.744581 38 H 6.945529 5.268767 7.798541 6.343947 7.541457 39 H 8.815689 7.029225 9.702189 8.105270 9.391209 40 H 11.151696 10.242958 12.388789 11.574239 12.588352 41 H 11.226539 9.500001 12.161287 10.580468 11.872502 42 H 9.177991 8.508199 10.291301 9.696831 10.532863 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617027 8.136617 10.323280 8.954023 10.023342 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344767 3.257870 0.000000 34 H 9.981566 2.609183 1.779648 0.000000 35 H 8.265166 3.059497 4.253877 4.743353 0.000000 36 H 9.995844 2.499026 4.713879 4.530877 1.776339 37 H 9.054167 2.476453 4.852335 4.878295 1.774386 38 H 8.708001 4.034412 2.593437 3.459705 3.483186 39 H 10.540162 4.309260 4.529279 4.583337 3.537613 40 H 13.946081 4.494157 6.149471 4.651479 6.451209 41 H 13.017696 5.796712 6.603376 6.120598 5.557137 42 H 11.802718 4.912389 3.586336 2.548796 6.839656 43 H 6.636521 5.146414 4.666351 5.387865 5.922139 44 H 10.998644 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841825 5.922702 7.089273 6.698143 46 H 4.598653 5.572176 4.465128 5.997030 3.825596 47 H 2.674798 8.955084 7.710598 9.129088 8.192159 48 H 2.675887 8.048522 6.678353 8.332619 6.087637 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421695 0.000000 40 H 4.950463 6.147350 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778150 2.500402 4.299670 42 H 6.418895 7.185359 4.509750 5.359440 4.681569 43 H 6.816083 5.593358 6.664918 8.344933 9.350635 44 H 7.263223 8.337615 3.667693 4.675050 7.143751 45 H 8.000831 6.729466 7.468075 9.319556 11.188586 46 H 5.531510 4.937832 4.364747 6.013014 9.487887 47 H 9.734440 8.528140 8.826496 10.758998 13.290941 48 H 7.849092 7.215585 6.434478 8.081287 11.917097 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818814 4.166165 9.291843 0.000000 45 H 11.664049 9.217060 2.261051 10.089225 0.000000 46 H 8.481987 7.961238 4.792171 7.392863 4.297025 47 H 13.211955 11.101069 4.708318 11.248219 2.453834 48 H 10.525192 10.105658 6.344596 8.925425 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799910215 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 2098. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 1315 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2098. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000433 -0.000002428 -0.000001582 2 9 0.000000314 -0.000001746 -0.000000355 3 9 -0.000000270 0.000001069 0.000000211 4 8 -0.000000205 0.000001137 0.000000477 5 7 -0.000000165 -0.000000586 0.000002409 6 7 0.000000056 -0.000000248 -0.000001086 7 7 -0.000000061 0.000000198 0.000003014 8 7 -0.000000123 -0.000000845 0.000004337 9 7 -0.000000338 0.000001776 -0.000000454 10 6 -0.000000089 0.000000051 0.000000173 11 6 0.000000035 -0.000000305 -0.000001224 12 6 0.000000139 -0.000000966 0.000001077 13 6 -0.000000160 0.000000300 0.000000067 14 6 -0.000000081 0.000000806 -0.000002161 15 6 0.000000349 -0.000000705 -0.000001318 16 6 0.000000179 -0.000000528 -0.000000173 17 6 -0.000000176 0.000001502 0.000000591 18 6 0.000000032 -0.000000904 -0.000001422 19 6 0.000000121 -0.000000368 0.000000018 20 6 -0.000000307 0.000001806 0.000000417 21 6 0.000000334 -0.000001530 0.000003026 22 6 0.000000459 -0.000002145 -0.000001476 23 6 -0.000000153 0.000000848 0.000000212 24 6 0.000000158 -0.000000357 -0.000001053 25 6 -0.000000112 0.000000250 0.000003872 26 6 0.000000306 -0.000001003 -0.000001318 27 6 -0.000000141 0.000000891 -0.000000816 28 6 0.000000084 -0.000000459 -0.000001199 29 6 -0.000000164 0.000001419 -0.000000508 30 6 -0.000000067 0.000000782 -0.000000806 31 6 -0.000000304 0.000001288 -0.000000571 32 1 0.000000271 -0.000001021 -0.000001521 33 1 0.000000154 -0.000001121 0.000001096 34 1 0.000000332 -0.000001843 0.000000737 35 1 -0.000000228 0.000001541 -0.000001840 36 1 -0.000000120 0.000001192 -0.000002098 37 1 0.000000001 0.000000534 -0.000003087 38 1 -0.000000255 0.000001185 0.000001353 39 1 -0.000000446 0.000002234 0.000000614 40 1 0.000000191 -0.000001095 -0.000000255 41 1 -0.000000533 0.000002715 0.000000634 42 1 0.000000342 -0.000002180 0.000002708 43 1 0.000000602 -0.000002902 -0.000001664 44 1 -0.000000339 0.000000985 0.000004692 45 1 0.000000406 -0.000001967 -0.000001635 46 1 -0.000000229 0.000001370 -0.000000532 47 1 0.000000209 -0.000000993 -0.000001337 48 1 -0.000000439 0.000002366 -0.000000246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004692 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000224 RMS 0.000000042 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= 0.00D+00 DEPred=-3.70D-12 R=-0.00D+00 Trust test=-0.00D+00 RLast= 7.92D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 234 233 232 231 230 229 228 227 226 225 RFO step: Lambda=-2.41559082D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006310 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12153 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12112 D3 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D5 -2.79782 0.00000 0.00000 -0.00001 -0.00001 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00001 -0.00001 -0.71854 D7 1.40478 -0.00000 0.00000 -0.00001 -0.00001 1.40477 D8 3.11190 -0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 -0.00000 -0.00000 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3.13751 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000422 0.000006 NO RMS Displacement 0.000063 0.000004 NO Predicted change in Energy=-2.339219D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720582 2.572114 2 9 0 -3.568667 -1.110810 1.745505 3 9 0 -7.012473 -1.111377 -1.421998 4 8 0 -0.870880 0.268652 -1.268129 5 7 0 -2.116392 2.042195 0.709484 6 7 0 1.546308 -1.023599 0.239122 7 7 0 -1.807997 2.736023 -0.408210 8 7 0 -3.470253 3.763697 0.716502 9 7 0 8.641694 0.969476 -1.663935 10 6 0 -1.557702 -0.217205 -0.142852 11 6 0 -0.888934 -1.569569 0.262725 12 6 0 -1.426315 0.804075 1.011959 13 6 0 -3.036610 -0.461801 -0.473754 14 6 0 -0.805611 -2.526543 -0.929610 15 6 0 0.475069 -1.390085 0.874450 16 6 0 -3.968621 -0.892786 0.471560 17 6 0 -3.517896 -0.263972 -1.770261 18 6 0 2.648263 -0.974207 1.063724 19 6 0 -5.305123 -1.117982 0.185318 20 6 0 -4.850769 -0.476815 -2.109097 21 6 0 -3.108941 2.666753 1.363176 22 6 0 2.400798 -1.320532 2.369772 23 6 0 -5.723941 -0.900676 -1.119211 24 6 0 3.942816 -0.566295 0.498528 25 6 0 -2.650104 3.756354 -0.359933 26 6 0 5.123689 -0.597607 1.256115 27 6 0 4.007728 -0.131867 -0.833864 28 6 0 6.332094 -0.203577 0.705832 29 6 0 5.211410 0.263870 -1.395435 30 6 0 6.383525 0.231301 -0.627079 31 6 0 7.628246 0.638132 -1.199059 32 1 0 -1.532959 -2.012620 1.028628 33 1 0 -0.366521 1.026407 1.160749 34 1 0 -1.844487 0.412588 1.939202 35 1 0 -0.148425 -2.116401 -1.697691 36 1 0 -1.795871 -2.689916 -1.362456 37 1 0 -0.407186 -3.492145 -0.607361 38 1 0 -1.058953 1.225570 -1.330594 39 1 0 -2.811905 0.059134 -2.526911 40 1 0 -5.991243 -1.450715 0.954932 41 1 0 -5.211340 -0.319916 -3.119403 42 1 0 -3.524148 2.297178 2.290502 43 1 0 3.083839 -1.358032 3.206298 44 1 0 -2.663364 4.517501 -1.127998 45 1 0 5.106079 -0.938806 2.285933 46 1 0 3.096027 -0.108670 -1.420142 47 1 0 7.239263 -0.232692 1.299921 48 1 0 5.250685 0.599706 -2.426291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436898 0.000000 3 F 8.748956 4.678983 0.000000 4 O 4.617823 4.273519 6.296612 0.000000 5 N 5.082407 3.622691 6.201600 2.933890 0.000000 6 N 2.562503 5.332895 8.718931 3.128020 4.799552 7 N 5.939294 4.747270 6.551093 2.775891 1.351201 8 N 7.163217 4.982906 6.394283 4.786528 2.190105 9 N 9.353918 12.846977 15.793715 9.546564 11.068887 10 C 3.866009 2.899725 5.673649 1.405001 2.478609 11 C 2.834541 3.096783 6.367571 2.392257 3.840714 12 C 3.678897 2.965561 6.387353 2.407070 1.449358 13 C 5.018246 2.372638 4.138672 2.419707 2.918364 14 C 3.914639 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303886 16 C 5.228880 1.352935 3.591432 3.737841 3.478718 17 C 6.258848 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976345 4.400750 5.650319 19 C 6.534256 2.334420 2.344899 4.868036 4.519898 20 C 7.402936 4.111410 2.355364 4.135513 4.665472 21 C 5.965221 3.824592 6.104836 4.205184 1.342587 22 C 1.712817 6.005682 10.150416 5.144289 5.871073 23 C 7.495343 3.591094 1.340295 4.994167 5.001902 24 C 3.980068 7.633729 11.135703 5.195178 6.600206 25 C 7.080872 5.381999 6.622163 4.019270 2.089699 26 C 4.705557 8.721235 12.438757 6.561788 7.725680 27 C 4.975191 8.063079 11.079268 4.914246 6.679320 28 C 6.080284 9.996453 13.543606 7.483472 8.741878 29 C 6.293192 9.425763 12.301029 6.083624 7.828780 30 C 6.768109 10.318748 13.486566 7.282770 8.792857 31 C 8.193125 11.708977 14.746564 8.507434 10.028555 32 H 2.769297 2.339077 6.069834 3.304185 4.108987 33 H 3.283195 3.894019 7.443748 2.593843 2.073045 34 H 3.416194 2.308909 6.350451 3.354937 2.059553 35 H 4.380745 4.956296 6.942712 2.528823 5.192428 36 H 4.784366 3.910985 5.450529 3.101230 5.175765 37 H 3.818539 4.604530 7.068346 3.846455 5.940066 38 H 5.212956 4.606487 6.396411 0.977224 2.438642 39 H 6.468244 4.493885 4.498411 2.322932 3.858824 40 H 6.935514 2.570878 2.609188 5.840919 5.222560 41 H 8.358546 5.195308 2.598399 4.755336 5.460645 42 H 5.871143 3.451577 6.129381 4.880430 2.132231 43 H 2.447696 6.815488 11.109343 6.189216 6.696121 44 H 8.014974 6.383924 7.119372 4.613606 3.130920 45 H 4.437185 8.693266 12.674299 7.057858 7.970926 46 H 4.904186 7.446057 10.158111 3.987710 6.027507 47 H 6.780323 10.852695 14.535918 8.521775 9.646347 48 H 7.116511 9.905086 12.422619 6.238950 8.135582 6 7 8 9 10 6 N 0.000000 7 N 5.079878 0.000000 8 N 6.950682 2.254814 0.000000 9 N 7.611734 10.672094 12.655964 0.000000 10 C 3.229714 2.975671 4.499325 10.380250 0.000000 11 C 2.495805 4.453420 5.942461 10.049460 1.562252 12 C 3.574095 2.427959 3.608926 10.418857 1.547212 13 C 4.671932 3.426349 4.411303 11.825730 1.535087 14 C 3.025938 5.382494 7.026886 10.100147 2.552973 15 C 1.298270 4.886960 6.492456 8.871567 2.557872 16 C 5.521375 4.313995 4.689478 12.924722 2.578070 17 C 5.500983 3.711995 4.733749 12.222452 2.548138 18 C 1.377212 5.982529 7.746260 6.865803 4.440610 19 C 6.852292 5.237893 5.242108 14.222902 3.868108 20 C 6.836351 4.740655 5.279373 13.577057 3.844191 21 C 6.045952 2.198878 1.323639 12.252412 3.604397 22 C 2.314734 6.472000 7.940525 7.775842 4.816673 23 C 7.397073 5.391263 5.495937 14.497092 4.333354 24 C 2.453501 6.693230 8.587778 5.395767 5.548777 25 C 6.388794 1.323839 1.353296 11.703497 4.126698 26 C 3.743447 7.869646 9.652357 4.833095 6.836870 27 C 2.829324 6.498356 8.573171 4.834834 5.608813 28 C 4.877910 8.726020 10.574753 3.510855 7.935322 29 C 4.214537 7.507212 9.595850 3.512382 6.900816 30 C 5.071859 8.568698 10.553672 2.592161 7.968609 31 C 6.466815 9.698932 11.688252 1.163175 9.285947 32 H 3.329169 4.968879 6.100522 10.939212 2.143943 33 H 2.951412 2.731716 4.162123 9.440870 2.159829 34 H 4.055908 3.303033 3.920210 11.101924 2.194046 35 H 2.795993 5.288002 7.172059 9.316114 2.830288 36 H 4.063474 5.509223 6.983891 11.064575 2.767391 37 H 3.259814 6.386862 7.986378 10.144193 3.502097 38 H 3.782876 1.921804 4.055498 9.709751 1.934187 39 H 5.274208 3.558435 4.967589 11.522083 2.707975 40 H 7.583500 6.073424 5.796751 15.061163 4.731063 41 H 7.578962 5.317149 5.866979 13.988834 4.713754 42 H 6.398847 3.228127 2.151989 12.861108 4.013757 43 H 3.358569 7.331850 8.682588 7.747659 5.836283 44 H 7.091836 2.103191 2.149762 11.860862 4.960891 45 H 4.107140 8.280534 9.906066 5.634144 7.129214 46 H 2.447832 5.758971 7.916850 5.654755 4.827053 47 H 5.844704 9.673877 11.445752 3.492344 8.914506 48 H 4.843755 7.646012 9.795038 3.495262 7.227418 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446026 5.911360 4.279296 2.220710 19 C 4.439893 4.407130 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907733 2.534592 3.628690 6.126379 5.435248 22 C 3.914589 4.583056 6.195843 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530078 24 C 4.940442 5.564987 7.047598 5.331952 3.584022 25 C 5.644012 3.477887 4.237354 6.572783 6.146238 26 C 6.171156 6.702751 8.342743 6.607177 4.731105 27 C 5.219846 5.814797 7.061249 5.376976 4.120816 28 C 7.362441 7.829559 9.446202 7.682297 5.978376 29 C 6.582187 7.081437 8.331022 6.648905 5.506439 30 C 7.544770 8.000507 9.446844 7.705901 6.308196 31 C 8.919256 9.322082 10.745934 9.012088 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107960 33 H 2.796150 1.093038 3.466373 4.145583 2.574816 34 H 2.766333 1.089913 2.829854 4.236489 3.124687 35 H 2.165782 4.183825 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221859 2.408354 2.737247 3.781973 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091748 3.427674 5.621359 6.467097 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099800 2.874880 3.935831 6.405298 5.620930 43 H 4.948969 5.461805 7.197633 5.796463 3.499176 44 H 6.491158 4.460857 5.035950 7.287603 6.982774 45 H 6.358570 6.879885 8.610854 6.914385 4.862324 46 H 4.565762 5.215343 6.215271 4.616223 3.711684 47 H 8.302446 8.732127 10.430340 8.657515 6.875675 48 H 7.044962 7.513033 8.580120 6.977981 6.136829 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783488 8.003038 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768865 4.309852 6.818479 4.531533 4.997266 22 C 6.660006 7.299804 1.373660 8.012122 8.564891 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918217 7.803911 1.470274 9.269673 9.172504 25 C 4.903506 4.348001 7.244149 5.577237 5.081557 26 C 9.130868 9.162273 2.511289 10.496548 10.527537 27 C 8.118206 7.584807 2.481637 9.420209 8.956459 28 C 10.326405 10.156623 3.780552 11.684687 11.534943 29 C 9.439094 8.753279 3.761651 10.724074 10.114611 30 C 10.470794 9.979494 4.273670 11.794281 11.353729 31 C 11.816176 11.197167 5.702637 13.125261 12.561731 32 H 2.738029 3.851172 4.308381 3.967464 4.817870 33 H 4.139253 4.493002 3.619501 5.471715 5.749787 34 H 2.893082 4.125306 4.782725 4.170703 5.120303 35 H 4.560350 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002811 5.346058 4.145048 3.845476 37 H 4.539225 4.631409 4.297477 5.500434 5.576096 38 H 4.025092 2.908340 4.931047 5.081357 4.228717 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698915 4.800971 7.092644 4.389418 5.367628 43 H 7.578420 8.339426 2.219836 8.919565 9.591036 44 H 5.790811 4.899512 7.948326 6.361004 5.539900 45 H 9.254418 9.554113 2.745161 10.622515 10.893510 46 H 7.355450 6.625005 2.668190 8.612523 7.985096 47 H 11.257823 11.186754 4.656492 12.624884 12.563832 48 H 9.778583 8.835402 4.629256 11.008908 10.163606 21 22 23 24 25 21 C 0.000000 22 C 6.875239 0.000000 23 C 5.072181 8.852156 0.000000 24 C 7.805606 2.539339 9.806889 0.000000 25 C 2.089705 7.664051 5.631421 7.930249 0.000000 26 C 8.856845 3.029354 11.108784 1.403346 9.055410 27 C 7.956522 3.776034 9.766159 1.402929 7.724610 28 C 9.889593 4.412638 12.213301 2.425529 9.874047 29 C 9.089116 4.958493 11.000653 2.426026 8.664474 30 C 9.999973 5.220289 12.170222 2.803608 9.700713 31 C 11.223527 6.625642 13.440804 4.232594 10.773669 32 H 4.948957 4.213324 4.838797 5.688319 6.037978 33 H 3.201965 3.824646 6.133010 4.641726 3.870380 34 H 2.648001 4.605599 5.111626 6.043726 4.137126 35 H 6.404072 4.865820 5.735766 4.895350 6.522059 36 H 6.152001 5.780724 4.323226 6.395745 6.579450 37 H 7.008175 4.632926 5.936799 5.357807 7.591616 38 H 3.679111 5.669676 5.131054 5.619089 3.143058 39 H 4.692621 7.283767 3.373841 7.427698 4.288521 40 H 5.042605 8.511467 2.162420 9.983788 6.325001 41 H 5.782196 9.438057 2.144951 9.846253 5.548926 42 H 1.081164 6.942557 5.166381 8.195498 3.149278 43 H 7.612261 1.080614 9.823248 2.949018 8.470718 44 H 3.135245 8.483087 6.222849 8.493066 1.081409 45 H 9.018764 2.733366 11.352788 2.164894 9.444762 46 H 7.345166 4.039233 8.860568 2.146571 7.005747 47 H 10.746912 5.073334 13.203903 3.408825 10.791997 48 H 9.408300 5.900118 11.153565 3.409494 8.755384 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426883 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719465 2.452977 2.453515 1.428987 32 H 6.809183 6.140465 8.076874 7.519641 8.393287 33 H 5.726161 4.945112 6.825779 6.182948 7.027919 34 H 7.074077 6.498826 8.292005 7.805613 8.620838 35 H 6.231122 4.685955 7.171677 5.872382 7.023125 36 H 7.688626 6.364337 8.747772 7.604467 8.716468 37 H 6.514711 5.552858 7.612953 6.804213 7.744559 38 H 6.945509 5.268836 7.798530 6.344014 7.541485 39 H 8.815682 7.029245 9.702184 8.105291 9.391217 40 H 11.151691 10.242976 12.388787 11.574258 12.588361 41 H 11.226535 9.500013 12.161284 10.580481 11.872507 42 H 9.177953 8.508294 10.291281 9.696929 10.532907 43 H 2.922747 4.322032 4.258669 5.322882 5.301763 44 H 9.616991 8.136744 10.323264 8.954159 10.023404 45 H 1.085013 3.404506 2.130820 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793710 0.000000 33 H 8.344804 3.257870 0.000000 34 H 9.981594 2.609181 1.779648 0.000000 35 H 8.265150 3.059497 4.253880 4.743354 0.000000 36 H 9.995829 2.499027 4.713880 4.530876 1.776339 37 H 9.054141 2.476453 4.852337 4.878294 1.774386 38 H 8.708032 4.034413 2.593438 3.459707 3.483187 39 H 10.540171 4.309261 4.529278 4.583339 3.537611 40 H 13.946091 4.494159 6.149471 4.651481 6.451207 41 H 13.017701 5.796714 6.603375 6.120601 5.557134 42 H 11.802770 4.912384 3.586336 2.548794 6.839654 43 H 6.636526 5.146412 4.666348 5.387859 5.922142 44 H 10.998718 6.969314 4.764619 5.189277 7.117453 45 H 4.581837 6.841836 5.922622 7.089207 6.698194 46 H 4.598652 5.572164 4.465270 5.997131 3.825505 47 H 2.674798 8.955089 7.710554 9.129051 8.192189 48 H 2.675887 8.048512 6.678468 8.332707 6.087568 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698822 2.421691 0.000000 40 H 4.950459 6.147348 6.059176 4.950865 0.000000 41 H 4.513224 6.281185 4.778146 2.500402 4.299670 42 H 6.418889 7.185354 4.509753 5.359440 4.681560 43 H 6.816084 5.593361 6.664917 8.344930 9.350634 44 H 7.263220 8.337615 3.667695 4.675046 7.143737 45 H 8.000878 6.729545 7.468027 9.319541 11.188573 46 H 5.531440 4.937714 4.364868 6.013050 9.487915 47 H 9.734467 8.528185 8.826467 10.758987 13.290932 48 H 7.849033 7.215487 6.434578 8.081319 11.917124 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483424 7.606888 0.000000 44 H 5.818804 4.166165 9.291844 0.000000 45 H 11.664040 9.216965 2.261035 10.089126 0.000000 46 H 8.482008 7.961388 4.792182 7.393064 4.297026 47 H 13.211947 11.101014 4.708313 11.248162 2.453832 48 H 10.525211 10.105803 6.344606 8.925629 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740332 0.0625451 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5794429461 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3151. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 2532 2095. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3151. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3055 1660. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000521 -0.000002280 -0.000001719 2 9 0.000000338 -0.000001736 -0.000000381 3 9 -0.000000156 0.000001102 0.000000252 4 8 -0.000000311 0.000001178 0.000000498 5 7 0.000000327 -0.000000874 0.000002184 6 7 0.000000143 -0.000000087 -0.000001117 7 7 -0.000000376 0.000000374 0.000002909 8 7 0.000000105 -0.000000587 0.000003891 9 7 -0.000000185 0.000001820 -0.000000529 10 6 0.000000082 0.000000109 0.000000106 11 6 0.000000149 -0.000000242 -0.000001208 12 6 0.000000135 -0.000000944 0.000001039 13 6 0.000000021 0.000000360 0.000000272 14 6 -0.000000064 0.000000831 -0.000002065 15 6 -0.000000011 -0.000001007 -0.000001281 16 6 0.000000060 -0.000000649 0.000000023 17 6 -0.000000367 0.000001531 0.000000300 18 6 0.000000367 -0.000000954 -0.000001164 19 6 0.000000025 -0.000000333 -0.000000122 20 6 -0.000000387 0.000001757 0.000000477 21 6 0.000000066 -0.000001432 0.000003171 22 6 0.000000489 -0.000002136 -0.000001609 23 6 -0.000000163 0.000000827 0.000000169 24 6 0.000000021 -0.000000369 -0.000001195 25 6 -0.000000142 0.000000252 0.000004053 26 6 0.000000137 -0.000001063 -0.000001345 27 6 -0.000000140 0.000000852 -0.000000510 28 6 0.000000245 -0.000000453 -0.000001271 29 6 -0.000000234 0.000001465 -0.000000541 30 6 -0.000000087 0.000000732 -0.000000755 31 6 -0.000000360 0.000001310 -0.000000520 32 1 0.000000171 -0.000001028 -0.000001546 33 1 0.000000151 -0.000001089 0.000001100 34 1 0.000000314 -0.000001926 0.000000795 35 1 -0.000000212 0.000001560 -0.000001861 36 1 -0.000000180 0.000001177 -0.000002133 37 1 0.000000017 0.000000522 -0.000003078 38 1 -0.000000226 0.000001099 0.000001490 39 1 -0.000000415 0.000002233 0.000000603 40 1 0.000000205 -0.000001078 -0.000000280 41 1 -0.000000491 0.000002706 0.000000699 42 1 0.000000238 -0.000002349 0.000002947 43 1 0.000000550 -0.000002886 -0.000001721 44 1 -0.000000318 0.000000904 0.000004739 45 1 0.000000403 -0.000002002 -0.000001653 46 1 -0.000000255 0.000001412 -0.000000533 47 1 0.000000214 -0.000001013 -0.000001377 48 1 -0.000000413 0.000002403 -0.000000201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004739 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000266 RMS 0.000000058 Search for a local minimum. Step number 235 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 235 DE= 3.64D-11 DEPred=-2.34D-11 R=-1.56D+00 Trust test=-1.56D+00 RLast= 2.01D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 235 234 233 232 231 230 229 228 227 226 RFO step: Lambda=-5.06991752D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.39760 0.60240 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 -0.00000 0.00000 2.90089 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 0.00000 2.64918 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000246 0.000006 NO RMS Displacement 0.000037 0.000004 NO Predicted change in Energy=-3.296583D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720582 2.572121 2 9 0 -3.568668 -1.110800 1.745512 3 9 0 -7.012475 -1.111381 -1.421991 4 8 0 -0.870879 0.268636 -1.268133 5 7 0 -2.116384 2.042198 0.709466 6 7 0 1.546305 -1.023601 0.239128 7 7 0 -1.807985 2.736017 -0.408232 8 7 0 -3.470236 3.763707 0.716472 9 7 0 8.641683 0.969506 -1.663929 10 6 0 -1.557701 -0.217211 -0.142853 11 6 0 -0.888936 -1.569573 0.262735 12 6 0 -1.426312 0.804077 1.011951 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805616 -2.526556 -0.929594 15 6 0 0.475067 -1.390088 0.874457 16 6 0 -3.968622 -0.892784 0.471566 17 6 0 -3.517897 -0.263985 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305124 -1.117979 0.185325 20 6 0 -4.850770 -0.476828 -2.109094 21 6 0 -3.108931 2.666765 1.363154 22 6 0 2.400799 -1.320533 2.369777 23 6 0 -5.723942 -0.900680 -1.119205 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650087 3.756352 -0.359963 26 6 0 5.123698 -0.597670 1.256096 27 6 0 4.007710 -0.131799 -0.833840 28 6 0 6.332102 -0.203632 0.705814 29 6 0 5.211390 0.263946 -1.395409 30 6 0 6.383518 0.231316 -0.627075 31 6 0 7.628237 0.638156 -1.199053 32 1 0 -1.532962 -2.012618 1.028640 33 1 0 -0.366517 1.026407 1.160741 34 1 0 -1.844486 0.412598 1.939197 35 1 0 -0.148428 -2.116420 -1.697678 36 1 0 -1.795876 -2.689930 -1.362438 37 1 0 -0.407191 -3.492156 -0.607339 38 1 0 -1.058947 1.225555 -1.330603 39 1 0 -2.811906 0.059115 -2.526913 40 1 0 -5.991244 -1.450706 0.954941 41 1 0 -5.211341 -0.319934 -3.119402 42 1 0 -3.524140 2.297198 2.290481 43 1 0 3.083841 -1.358027 3.206303 44 1 0 -2.663342 4.517494 -1.128033 45 1 0 5.106099 -0.938930 2.285894 46 1 0 3.096001 -0.108555 -1.420102 47 1 0 7.239280 -0.232797 1.299886 48 1 0 5.250655 0.599837 -2.426248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082414 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332893 8.718930 3.128017 4.799545 7 N 5.939299 4.747275 6.551098 2.775889 1.351201 8 N 7.163225 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846970 15.793711 9.546555 11.068861 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678904 2.965562 6.387353 2.407070 1.449358 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914636 4.098172 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400749 5.650315 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965230 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871076 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135701 5.195174 6.600196 25 C 7.080878 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721241 12.438759 6.561796 7.725703 27 C 4.975189 8.063064 11.079259 4.914224 6.679265 28 C 6.080284 9.996458 13.543607 7.483477 8.741892 29 C 6.293190 9.425749 12.301021 6.083603 7.828726 30 C 6.768107 10.318743 13.486562 7.282762 8.792836 31 C 8.193124 11.708971 14.746560 8.507426 10.028530 32 H 2.769297 2.339076 6.069834 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593844 2.073045 34 H 3.416203 2.308909 6.350449 3.354936 2.059554 35 H 4.380742 4.956296 6.942712 2.528822 5.192427 36 H 4.784364 3.910984 5.450530 3.101230 5.175766 37 H 3.818533 4.604530 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609188 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871154 3.451583 6.129384 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189218 6.696123 44 H 8.014980 6.383931 7.119382 4.613604 3.130920 45 H 4.437184 8.693281 12.674304 7.057874 7.970979 46 H 4.904184 7.446034 10.158098 3.987669 6.027417 47 H 6.780323 10.852705 14.535922 8.521786 9.646380 48 H 7.116509 9.905066 12.422607 6.238919 8.135501 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672062 12.655926 0.000000 10 C 3.229710 2.975671 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418840 1.547212 13 C 4.671929 3.426351 4.411307 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100156 2.552973 15 C 1.298270 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689485 12.924715 2.578070 17 C 5.500981 3.711997 4.733752 12.222446 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242117 14.222896 3.868109 20 C 6.836349 4.740658 5.279378 13.577052 3.844191 21 C 6.045946 2.198878 1.323639 12.252381 3.604398 22 C 2.314734 6.472001 7.940527 7.775840 4.816675 23 C 7.397072 5.391267 5.495945 14.497086 4.333354 24 C 2.453501 6.693217 8.587765 5.395767 5.548773 25 C 6.388785 1.323839 1.353296 11.703457 4.126699 26 C 3.743445 7.869668 9.652383 4.833095 6.836878 27 C 2.829326 6.498294 8.573104 4.834835 5.608793 28 C 4.877909 8.726033 10.574768 3.510855 7.935327 29 C 4.214539 7.507149 9.595781 3.512382 6.900798 30 C 5.071859 8.568672 10.553643 2.592162 7.968602 31 C 6.466815 9.698902 11.688217 1.163175 9.285940 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440851 2.159829 34 H 4.055905 3.303033 3.920211 11.101910 2.194045 35 H 2.795995 5.288000 7.172059 9.316123 2.830288 36 H 4.063476 5.509224 6.983895 11.064583 2.767392 37 H 3.259818 6.386861 7.986380 10.144207 3.502097 38 H 3.782869 1.921801 4.055496 9.709732 1.934187 39 H 5.274206 3.558435 4.967589 11.522076 2.707974 40 H 7.583499 6.073429 5.796762 15.061158 4.731064 41 H 7.578960 5.317152 5.866984 13.988829 4.713754 42 H 6.398842 3.228127 2.151990 12.861080 4.013758 43 H 3.358569 7.331849 8.682588 7.747656 5.836284 44 H 7.091826 2.103190 2.149762 11.860817 4.960892 45 H 4.107135 8.280586 9.906130 5.634145 7.129230 46 H 2.447838 5.758867 7.916744 5.654755 4.827019 47 H 5.844702 9.673910 11.445792 3.492344 8.914517 48 H 4.843758 7.645918 9.794933 3.495262 7.227391 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570582 3.640904 1.397033 3.630759 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907734 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756200 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940442 5.564981 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702770 8.342749 6.607162 4.731103 27 C 5.219848 5.814757 7.061234 5.377000 4.120817 28 C 7.362439 7.829570 9.446205 7.682287 5.978375 29 C 6.582190 7.081399 8.331007 6.648928 5.506440 30 C 7.544770 8.000494 9.446838 7.705908 6.308196 31 C 8.919256 9.322066 10.745927 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183824 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358564 6.879927 8.610866 6.914354 4.862320 46 H 4.565768 5.215275 6.215246 4.616269 3.711687 47 H 8.302442 8.732152 10.430348 8.657497 6.875673 48 H 7.044967 7.512977 8.580099 6.978017 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818476 4.531538 4.997268 22 C 6.660008 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244143 5.577246 5.081563 26 C 9.130874 9.162277 2.511289 10.496552 10.527540 27 C 8.118193 7.584795 2.481637 9.420198 8.956449 28 C 10.326408 10.156626 3.780552 11.684689 11.534945 29 C 9.439081 8.753266 3.761651 10.724063 10.114601 30 C 10.470789 9.979489 4.273669 11.794276 11.353725 31 C 11.816170 11.197162 5.702636 13.125256 12.561726 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471716 5.749787 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389422 5.367628 43 H 7.578421 8.339427 2.219836 8.919567 9.591037 44 H 5.790819 4.899516 7.948318 6.361013 5.539908 45 H 9.254430 9.554121 2.745159 10.622524 10.893516 46 H 7.355428 6.624984 2.668190 8.612505 7.985080 47 H 11.257831 11.186761 4.656491 12.624891 12.563836 48 H 9.778564 8.835384 4.629256 11.008891 10.163591 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631429 7.930234 0.000000 26 C 8.856871 3.029355 11.108787 1.403345 9.055434 27 C 7.956464 3.776031 9.766149 1.402929 7.724542 28 C 9.889609 4.412638 12.213303 2.425529 9.874060 29 C 9.089057 4.958490 11.000643 2.426026 8.664403 30 C 9.999950 5.220288 12.170218 2.803607 9.700683 31 C 11.223499 6.625641 13.440799 4.232593 10.773633 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641718 3.870379 34 H 2.648002 4.605604 5.111624 6.043722 4.137127 35 H 6.404071 4.865818 5.735766 4.895352 6.522058 36 H 6.152004 5.780723 4.323226 6.395746 6.579452 37 H 7.008177 4.632922 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619080 3.143056 39 H 4.692620 7.283769 3.373841 7.427696 4.288522 40 H 5.042612 8.511469 2.162420 9.983786 6.325010 41 H 5.782197 9.438059 2.144950 9.846250 5.548931 42 H 1.081164 6.942563 5.166384 8.195490 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483087 6.222859 8.493050 1.081409 45 H 9.018824 2.733368 11.352795 2.164893 9.444821 46 H 7.345072 4.039229 8.860553 2.146571 7.005635 47 H 10.746949 5.073335 13.203908 3.408825 10.792033 48 H 9.408211 5.900115 11.153551 3.409494 8.755276 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809180 6.140469 8.076873 7.519644 8.393288 33 H 5.726183 4.945064 6.825793 6.182904 7.027904 34 H 7.074097 6.498792 8.292017 7.805580 8.620827 35 H 6.231107 4.685982 7.171666 5.872407 7.023132 36 H 7.688613 6.364359 8.747763 7.604489 8.716474 37 H 6.514688 5.552896 7.612938 6.804250 7.744570 38 H 6.945521 5.268795 7.798537 6.343975 7.541469 39 H 8.815686 7.029232 9.702187 8.105278 9.391211 40 H 11.151695 10.242966 12.388790 11.574247 12.588356 41 H 11.226537 9.500005 12.161285 10.580472 11.872503 42 H 9.177980 8.508242 10.291299 9.696876 10.532886 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617014 8.136671 10.323276 8.954081 10.023370 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344787 3.257870 0.000000 34 H 9.981581 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253879 4.743353 0.000000 36 H 9.995837 2.499026 4.713880 4.530876 1.776339 37 H 9.054154 2.476453 4.852336 4.878295 1.774386 38 H 8.708014 4.034412 2.593437 3.459705 3.483187 39 H 10.540165 4.309261 4.529279 4.583338 3.537612 40 H 13.946086 4.494158 6.149471 4.651480 6.451206 41 H 13.017697 5.796714 6.603376 6.120599 5.557134 42 H 11.802745 4.912387 3.586336 2.548795 6.839655 43 H 6.636523 5.146414 4.666349 5.387863 5.922141 44 H 10.998677 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841829 5.922672 7.089249 6.698163 46 H 4.598652 5.572171 4.465190 5.997074 3.825558 47 H 2.674798 8.955086 7.710584 9.129077 8.192170 48 H 2.675887 8.048518 6.678404 8.332658 6.087608 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153660 4.698823 2.421694 0.000000 40 H 4.950459 6.147348 6.059178 4.950865 0.000000 41 H 4.513225 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667694 4.675048 7.143747 45 H 8.000849 6.729497 7.468055 9.319549 11.188582 46 H 5.531481 4.937782 4.364797 6.013028 9.487899 47 H 9.734449 8.528156 8.826485 10.758993 13.290939 48 H 7.849067 7.215543 6.434520 8.081299 11.917108 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606892 0.000000 44 H 5.818811 4.166165 9.291842 0.000000 45 H 11.664045 9.217026 2.261044 10.089186 0.000000 46 H 8.481994 7.961303 4.792175 7.392946 4.297025 47 H 13.211951 11.101052 4.708316 11.248198 2.453833 48 H 10.525198 10.105722 6.344600 8.925511 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797105237 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 361. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2346 2259. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2312 1788. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000513 -0.000002371 -0.000001688 2 9 0.000000340 -0.000001746 -0.000000326 3 9 -0.000000173 0.000001088 0.000000242 4 8 -0.000000213 0.000001103 0.000000460 5 7 -0.000000056 -0.000000738 0.000002454 6 7 0.000000081 -0.000000189 -0.000001201 7 7 -0.000000035 0.000000351 0.000002743 8 7 0.000000055 -0.000000935 0.000004244 9 7 -0.000000334 0.000001773 -0.000000457 10 6 -0.000000000 0.000000047 0.000000128 11 6 0.000000094 -0.000000291 -0.000001248 12 6 0.000000165 -0.000001050 0.000001058 13 6 -0.000000038 0.000000354 0.000000152 14 6 -0.000000069 0.000000815 -0.000002131 15 6 0.000000151 -0.000000832 -0.000001199 16 6 0.000000043 -0.000000598 -0.000000059 17 6 -0.000000307 0.000001515 0.000000400 18 6 0.000000183 -0.000000935 -0.000001234 19 6 0.000000077 -0.000000350 -0.000000066 20 6 -0.000000357 0.000001776 0.000000478 21 6 0.000000057 -0.000001250 0.000003072 22 6 0.000000425 -0.000002152 -0.000001476 23 6 -0.000000164 0.000000847 0.000000180 24 6 0.000000157 -0.000000355 -0.000001078 25 6 -0.000000216 0.000000246 0.000004034 26 6 0.000000246 -0.000001023 -0.000001300 27 6 -0.000000151 0.000000873 -0.000000749 28 6 0.000000100 -0.000000481 -0.000001134 29 6 -0.000000221 0.000001429 -0.000000568 30 6 -0.000000120 0.000000760 -0.000000787 31 6 -0.000000158 0.000001349 -0.000000631 32 1 0.000000225 -0.000001019 -0.000001518 33 1 0.000000190 -0.000001095 0.000001095 34 1 0.000000306 -0.000001878 0.000000781 35 1 -0.000000222 0.000001551 -0.000001846 36 1 -0.000000148 0.000001190 -0.000002108 37 1 0.000000003 0.000000536 -0.000003079 38 1 -0.000000268 0.000001211 0.000001407 39 1 -0.000000418 0.000002239 0.000000608 40 1 0.000000205 -0.000001086 -0.000000267 41 1 -0.000000509 0.000002712 0.000000664 42 1 0.000000341 -0.000002242 0.000002751 43 1 0.000000572 -0.000002891 -0.000001708 44 1 -0.000000314 0.000000937 0.000004703 45 1 0.000000405 -0.000001968 -0.000001660 46 1 -0.000000253 0.000001384 -0.000000543 47 1 0.000000233 -0.000000993 -0.000001345 48 1 -0.000000425 0.000002383 -0.000000247 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004703 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000161 RMS 0.000000024 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= -2.55D-11 DEPred=-3.30D-11 R= 7.72D-01 Trust test= 7.72D-01 RLast= 1.21D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 236 235 234 233 232 231 230 229 228 227 RFO step: Lambda=-6.83952405D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.74945 0.25055 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000916 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 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-0.00000 3.14088 D98 -0.00243 0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 -0.00000 0.00000 -0.00186 D100 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D101 -3.13679 -0.00000 -0.00000 0.00000 -0.00000 -3.13679 D102 0.01184 -0.00000 -0.00000 0.00000 -0.00000 0.01184 D103 0.00421 0.00000 -0.00000 -0.00000 -0.00000 0.00421 D104 -3.13035 -0.00000 -0.00000 -0.00000 -0.00000 -3.13035 D105 3.13763 0.00000 0.00000 -0.00000 0.00000 3.13763 D106 -0.00198 -0.00000 0.00000 -0.00000 0.00000 -0.00198 D107 -0.00338 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000060 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.972202D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572119 2 9 0 -3.568668 -1.110803 1.745510 3 9 0 -7.012475 -1.111379 -1.421991 4 8 0 -0.870880 0.268639 -1.268133 5 7 0 -2.116385 2.042197 0.709470 6 7 0 1.546305 -1.023602 0.239126 7 7 0 -1.807987 2.736018 -0.408228 8 7 0 -3.470238 3.763705 0.716479 9 7 0 8.641685 0.969501 -1.663930 10 6 0 -1.557701 -0.217210 -0.142853 11 6 0 -0.888936 -1.569573 0.262732 12 6 0 -1.426312 0.804076 1.011953 13 6 0 -3.036611 -0.461805 -0.473753 14 6 0 -0.805615 -2.526553 -0.929599 15 6 0 0.475067 -1.390088 0.874455 16 6 0 -3.968622 -0.892784 0.471565 17 6 0 -3.517897 -0.263982 -1.770260 18 6 0 2.648261 -0.974209 1.063727 19 6 0 -5.305124 -1.117980 0.185324 20 6 0 -4.850770 -0.476825 -2.109094 21 6 0 -3.108932 2.666762 1.363159 22 6 0 2.400799 -1.320534 2.369776 23 6 0 -5.723942 -0.900679 -1.119205 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650089 3.756353 -0.359956 26 6 0 5.123695 -0.597654 1.256101 27 6 0 4.007714 -0.131816 -0.833845 28 6 0 6.332099 -0.203617 0.705819 29 6 0 5.211395 0.263928 -1.395415 30 6 0 6.383519 0.231313 -0.627075 31 6 0 7.628239 0.638152 -1.199054 32 1 0 -1.532962 -2.012619 1.028637 33 1 0 -0.366517 1.026406 1.160742 34 1 0 -1.844485 0.412595 1.939198 35 1 0 -0.148428 -2.116417 -1.697681 36 1 0 -1.795875 -2.689927 -1.362443 37 1 0 -0.407190 -3.492154 -0.607345 38 1 0 -1.058948 1.225558 -1.330601 39 1 0 -2.811906 0.059120 -2.526912 40 1 0 -5.991244 -1.450707 0.954940 41 1 0 -5.211342 -0.319929 -3.119401 42 1 0 -3.524141 2.297194 2.290486 43 1 0 3.083840 -1.358029 3.206302 44 1 0 -2.663345 4.517496 -1.128025 45 1 0 5.106094 -0.938898 2.285905 46 1 0 3.096007 -0.108584 -1.420111 47 1 0 7.239275 -0.232769 1.299895 48 1 0 5.250662 0.599805 -2.426259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082412 3.622694 6.201602 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799546 7 N 5.939298 4.747274 6.551097 2.775890 1.351201 8 N 7.163223 4.982913 6.394290 4.786527 2.190105 9 N 9.353918 12.846971 15.793712 9.546557 11.068865 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678902 2.965562 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400750 5.650315 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665473 21 C 5.965227 3.824598 6.104839 4.205183 1.342587 22 C 1.712817 6.005682 10.150417 5.144291 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195176 6.600197 25 C 7.080876 5.382005 6.622171 4.019269 2.089699 26 C 4.705557 8.721239 12.438759 6.561794 7.725696 27 C 4.975190 8.063067 11.079262 4.914229 6.679277 28 C 6.080284 9.996456 13.543607 7.483476 8.741887 29 C 6.293190 9.425751 12.301023 6.083608 7.828738 30 C 6.768108 10.318743 13.486563 7.282764 8.792839 31 C 8.193124 11.708971 14.746561 8.507427 10.028534 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283199 3.894019 7.443749 2.593844 2.073045 34 H 3.416201 2.308909 6.350449 3.354936 2.059554 35 H 4.380743 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450530 3.101230 5.175766 37 H 3.818534 4.604530 7.068347 3.846455 5.940066 38 H 5.212957 4.606488 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609187 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871151 3.451582 6.129382 4.880430 2.132232 43 H 2.447696 6.815489 11.109343 6.189218 6.696121 44 H 8.014978 6.383930 7.119381 4.613604 3.130920 45 H 4.437185 8.693277 12.674303 7.057870 7.970964 46 H 4.904184 7.446039 10.158101 3.987679 6.027438 47 H 6.780323 10.852702 14.535921 8.521783 9.646369 48 H 7.116510 9.905070 12.422610 6.238926 8.135519 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950675 2.254814 0.000000 9 N 7.611734 10.672067 12.655932 0.000000 10 C 3.229711 2.975671 4.499326 10.380243 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574090 2.427959 3.608926 10.418842 1.547212 13 C 4.671930 3.426351 4.411306 11.825724 1.535088 14 C 3.025940 5.382493 7.026887 10.100154 2.552973 15 C 1.298270 4.886959 6.492456 8.871567 2.557872 16 C 5.521373 4.313998 4.689484 12.924716 2.578070 17 C 5.500982 3.711997 4.733752 12.222448 2.548138 18 C 1.377212 5.982524 7.746254 6.865803 4.440609 19 C 6.852291 5.237897 5.242116 14.222897 3.868109 20 C 6.836350 4.740657 5.279377 13.577053 3.844191 21 C 6.045946 2.198878 1.323639 12.252386 3.604398 22 C 2.314734 6.472000 7.940526 7.775841 4.816674 23 C 7.397072 5.391267 5.495944 14.497088 4.333354 24 C 2.453501 6.693219 8.587767 5.395767 5.548774 25 C 6.388786 1.323839 1.353296 11.703463 4.126699 26 C 3.743446 7.869661 9.652374 4.833095 6.836875 27 C 2.829326 6.498307 8.573119 4.834835 5.608798 28 C 4.877909 8.726028 10.574762 3.510855 7.935325 29 C 4.214539 7.507162 9.595796 3.512382 6.900802 30 C 5.071859 8.568676 10.553647 2.592162 7.968603 31 C 6.466815 9.698907 11.688222 1.163175 9.285941 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951406 2.731716 4.162122 9.440854 2.159829 34 H 4.055905 3.303034 3.920211 11.101912 2.194045 35 H 2.795995 5.288000 7.172059 9.316121 2.830288 36 H 4.063476 5.509224 6.983894 11.064582 2.767392 37 H 3.259817 6.386862 7.986380 10.144204 3.502097 38 H 3.782870 1.921801 4.055496 9.709735 1.934187 39 H 5.274207 3.558435 4.967589 11.522078 2.707975 40 H 7.583499 6.073428 5.796760 15.061159 4.731064 41 H 7.578961 5.317151 5.866983 13.988830 4.713754 42 H 6.398842 3.228127 2.151989 12.861084 4.013757 43 H 3.358569 7.331849 8.682587 7.747657 5.836284 44 H 7.091828 2.103190 2.149762 11.860824 4.960892 45 H 4.107136 8.280572 9.906112 5.634145 7.129226 46 H 2.447836 5.758891 7.916768 5.654755 4.827027 47 H 5.844703 9.673899 11.445779 3.492344 8.914514 48 H 4.843757 7.645939 9.794957 3.495262 7.227397 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564981 7.047596 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171154 6.702764 8.342747 6.607167 4.731104 27 C 5.219848 5.814766 7.061237 5.376995 4.120817 28 C 7.362439 7.829566 9.446204 7.682290 5.978376 29 C 6.582189 7.081407 8.331011 6.648923 5.506440 30 C 7.544770 8.000496 9.446839 7.705907 6.308196 31 C 8.919256 9.322069 10.745928 9.012095 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620930 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358566 6.879915 8.610863 6.914362 4.862321 46 H 4.565766 5.215290 6.215252 4.616257 3.711686 47 H 8.302443 8.732145 10.430346 8.657502 6.875674 48 H 7.044965 7.512989 8.580104 6.978008 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309853 6.818476 4.531537 4.997267 22 C 6.660007 7.299805 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803909 1.470274 9.269671 9.172503 25 C 4.903512 4.348004 7.244143 5.577245 5.081562 26 C 9.130872 9.162276 2.511289 10.496551 10.527540 27 C 8.118196 7.584798 2.481637 9.420201 8.956452 28 C 10.326407 10.156625 3.780552 11.684689 11.534945 29 C 9.439084 8.753270 3.761651 10.724065 10.114604 30 C 10.470789 9.979491 4.273669 11.794277 11.353726 31 C 11.816171 11.197163 5.702636 13.125257 12.561728 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092858 5.579795 4.996954 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025093 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800970 7.092642 4.389421 5.367628 43 H 7.578420 8.339427 2.219836 8.919566 9.591037 44 H 5.790818 4.899516 7.948319 6.361012 5.539907 45 H 9.254427 9.554120 2.745160 10.622522 10.893515 46 H 7.355433 6.624989 2.668190 8.612509 7.985084 47 H 11.257829 11.186759 4.656492 12.624889 12.563835 48 H 9.778568 8.835389 4.629256 11.008895 10.163595 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805597 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631427 7.930236 0.000000 26 C 8.856863 3.029355 11.108787 1.403345 9.055425 27 C 7.956476 3.776032 9.766152 1.402929 7.724557 28 C 9.889603 4.412638 12.213302 2.425529 9.874054 29 C 9.089069 4.958491 11.000645 2.426026 8.664418 30 C 9.999954 5.220288 12.170219 2.803608 9.700688 31 C 11.223503 6.625641 13.440800 4.232594 10.773639 32 H 4.948959 4.213325 4.838797 5.688319 6.037979 33 H 3.201965 3.824647 6.133011 4.641718 3.870379 34 H 2.648002 4.605602 5.111624 6.043721 4.137127 35 H 6.404071 4.865818 5.735767 4.895352 6.522058 36 H 6.152004 5.780724 4.323227 6.395746 6.579452 37 H 7.008177 4.632924 5.936800 5.357811 7.591617 38 H 3.679109 5.669675 5.131057 5.619081 3.143057 39 H 4.692620 7.283769 3.373841 7.427697 4.288522 40 H 5.042611 8.511468 2.162420 9.983786 6.325009 41 H 5.782197 9.438059 2.144950 9.846252 5.548930 42 H 1.081164 6.942560 5.166383 8.195491 3.149278 43 H 7.612262 1.080614 9.823248 2.949017 8.470716 44 H 3.135245 8.483086 6.222857 8.493052 1.081409 45 H 9.018808 2.733368 11.352793 2.164893 9.444805 46 H 7.345094 4.039230 8.860557 2.146571 7.005661 47 H 10.746937 5.073335 13.203907 3.408825 10.792021 48 H 9.408231 5.900116 11.153555 3.409494 8.755300 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140468 8.076874 7.519644 8.393288 33 H 5.726176 4.945074 6.825788 6.182913 7.027906 34 H 7.074091 6.498799 8.292013 7.805587 8.620828 35 H 6.231111 4.685976 7.171669 5.872401 7.023131 36 H 7.688617 6.364353 8.747766 7.604484 8.716473 37 H 6.514695 5.552887 7.612943 6.804241 7.744568 38 H 6.945517 5.268804 7.798534 6.343984 7.541472 39 H 8.815685 7.029236 9.702186 8.105282 9.391213 40 H 11.151693 10.242968 12.388789 11.574250 12.588357 41 H 11.226537 9.500007 12.161285 10.580475 11.872504 42 H 9.177971 8.508253 10.291292 9.696887 10.532889 43 H 2.922749 4.322028 4.258670 5.322878 5.301761 44 H 9.617006 8.136687 10.323270 8.954097 10.023376 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344789 3.257870 0.000000 34 H 9.981583 2.609182 1.779648 0.000000 35 H 8.265157 3.059497 4.253878 4.743353 0.000000 36 H 9.995835 2.499026 4.713879 4.530876 1.776339 37 H 9.054152 2.476453 4.852336 4.878295 1.774386 38 H 8.708017 4.034412 2.593437 3.459705 3.483187 39 H 10.540167 4.309261 4.529279 4.583338 3.537612 40 H 13.946086 4.494158 6.149471 4.651480 6.451207 41 H 13.017698 5.796714 6.603375 6.120599 5.557135 42 H 11.802749 4.912386 3.586336 2.548795 6.839654 43 H 6.636524 5.146414 4.666348 5.387861 5.922141 44 H 10.998684 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841832 5.922658 7.089237 6.698171 46 H 4.598652 5.572169 4.465208 5.997087 3.825545 47 H 2.674798 8.955087 7.710575 9.129069 8.192176 48 H 2.675887 8.048516 6.678418 8.332669 6.087598 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185356 4.509750 5.359438 4.681564 43 H 6.816084 5.593360 6.664916 8.344931 9.350634 44 H 7.263223 8.337615 3.667694 4.675048 7.143746 45 H 8.000857 6.729510 7.468047 9.319548 11.188580 46 H 5.531471 4.937765 4.364814 6.013034 9.487903 47 H 9.734455 8.528164 8.826479 10.758992 13.290937 48 H 7.849059 7.215530 6.434533 8.081304 11.917112 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818810 4.166165 9.291841 0.000000 45 H 11.664044 9.217009 2.261042 10.089169 0.000000 46 H 8.481998 7.961322 4.792177 7.392974 4.297025 47 H 13.211950 11.101040 4.708316 11.248186 2.453833 48 H 10.525202 10.105740 6.344601 8.925537 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796614738 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2794. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 3221 2901. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2794. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2893 1267. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000485 -0.000002386 -0.000001654 2 9 0.000000326 -0.000001742 -0.000000356 3 9 -0.000000201 0.000001084 0.000000233 4 8 -0.000000232 0.000001136 0.000000478 5 7 0.000000075 -0.000000751 0.000002300 6 7 0.000000119 -0.000000182 -0.000001145 7 7 -0.000000173 0.000000320 0.000002932 8 7 -0.000000007 -0.000000755 0.000004145 9 7 -0.000000327 0.000001782 -0.000000460 10 6 -0.000000007 0.000000074 0.000000155 11 6 0.000000103 -0.000000287 -0.000001232 12 6 0.000000147 -0.000000989 0.000001067 13 6 -0.000000057 0.000000325 0.000000156 14 6 -0.000000074 0.000000819 -0.000002126 15 6 0.000000163 -0.000000817 -0.000001228 16 6 0.000000091 -0.000000588 -0.000000066 17 6 -0.000000288 0.000001515 0.000000424 18 6 0.000000220 -0.000000933 -0.000001270 19 6 0.000000074 -0.000000349 -0.000000063 20 6 -0.000000350 0.000001780 0.000000463 21 6 0.000000150 -0.000001389 0.000003090 22 6 0.000000437 -0.000002119 -0.000001565 23 6 -0.000000160 0.000000844 0.000000192 24 6 0.000000100 -0.000000361 -0.000001111 25 6 -0.000000142 0.000000188 0.000003997 26 6 0.000000162 -0.000001041 -0.000001344 27 6 -0.000000161 0.000000859 -0.000000649 28 6 0.000000119 -0.000000524 -0.000001057 29 6 -0.000000353 0.000001442 -0.000000602 30 6 -0.000000172 0.000000740 -0.000000748 31 6 -0.000000031 0.000001385 -0.000000688 32 1 0.000000233 -0.000001023 -0.000001524 33 1 0.000000157 -0.000001103 0.000001097 34 1 0.000000313 -0.000001871 0.000000772 35 1 -0.000000221 0.000001548 -0.000001852 36 1 -0.000000146 0.000001189 -0.000002109 37 1 0.000000006 0.000000529 -0.000003084 38 1 -0.000000249 0.000001180 0.000001388 39 1 -0.000000422 0.000002234 0.000000613 40 1 0.000000202 -0.000001087 -0.000000259 41 1 -0.000000510 0.000002710 0.000000660 42 1 0.000000304 -0.000002258 0.000002818 43 1 0.000000574 -0.000002895 -0.000001696 44 1 -0.000000328 0.000000950 0.000004710 45 1 0.000000423 -0.000001991 -0.000001657 46 1 -0.000000222 0.000001407 -0.000000533 47 1 0.000000257 -0.000001010 -0.000001352 48 1 -0.000000410 0.000002413 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004710 RMS 0.000001282 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 0.000000024 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= 4.09D-12 DEPred=-2.97D-12 R=-1.38D+00 Trust test=-1.38D+00 RLast= 3.04D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 ITU= 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 237 236 235 234 233 232 231 230 229 228 RFO step: Lambda=-1.01124805D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004410 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 -0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 -0.00000 -0.00000 -0.98591 D11 1.09985 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0.00001 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00000 0.00001 0.00001 -3.13034 D105 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00001 -0.00001 3.13250 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000291 0.000006 NO RMS Displacement 0.000044 0.000004 NO Predicted change in Energy=-1.180448D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720578 2.572129 2 9 0 -3.568669 -1.110790 1.745517 3 9 0 -7.012476 -1.111387 -1.421986 4 8 0 -0.870878 0.268624 -1.268136 5 7 0 -2.116379 2.042201 0.709451 6 7 0 1.546303 -1.023603 0.239133 7 7 0 -1.807978 2.736011 -0.408252 8 7 0 -3.470226 3.763714 0.716445 9 7 0 8.641675 0.969527 -1.663925 10 6 0 -1.557701 -0.217215 -0.142853 11 6 0 -0.888938 -1.569575 0.262744 12 6 0 -1.426310 0.804080 1.011945 13 6 0 -3.036611 -0.461810 -0.473750 14 6 0 -0.805618 -2.526566 -0.929579 15 6 0 0.475066 -1.390088 0.874465 16 6 0 -3.968623 -0.892781 0.471570 17 6 0 -3.517896 -0.263997 -1.770260 18 6 0 2.648261 -0.974210 1.063732 19 6 0 -5.305125 -1.117977 0.185330 20 6 0 -4.850769 -0.476841 -2.109093 21 6 0 -3.108924 2.666775 1.363134 22 6 0 2.400800 -1.320530 2.369782 23 6 0 -5.723943 -0.900686 -1.119201 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650076 3.756350 -0.359989 26 6 0 5.123707 -0.597732 1.256077 27 6 0 4.007695 -0.131734 -0.833817 28 6 0 6.332110 -0.203689 0.705796 29 6 0 5.211373 0.264017 -1.395386 30 6 0 6.383513 0.231327 -0.627071 31 6 0 7.628231 0.638172 -1.199049 32 1 0 -1.532964 -2.012614 1.028652 33 1 0 -0.366515 1.026409 1.160734 34 1 0 -1.844486 0.412608 1.939192 35 1 0 -0.148431 -2.116436 -1.697665 36 1 0 -1.795878 -2.689942 -1.362422 37 1 0 -0.407194 -3.492164 -0.607317 38 1 0 -1.058943 1.225543 -1.330611 39 1 0 -2.811905 0.059098 -2.526914 40 1 0 -5.991246 -1.450698 0.954949 41 1 0 -5.211340 -0.319953 -3.119401 42 1 0 -3.524136 2.297215 2.290463 43 1 0 3.083842 -1.358016 3.206308 44 1 0 -2.663328 4.517487 -1.128064 45 1 0 5.106118 -0.939049 2.285857 46 1 0 3.095977 -0.108444 -1.420063 47 1 0 7.239297 -0.232902 1.299851 48 1 0 5.250628 0.599959 -2.426209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082420 3.622697 6.201604 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128015 4.799541 7 N 5.939303 4.747277 6.551101 2.775888 1.351201 8 N 7.163231 4.982918 6.394297 4.786526 2.190105 9 N 9.353916 12.846966 15.793707 9.546549 11.068843 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965563 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478723 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255694 9.976344 4.400748 5.650314 19 C 6.534261 2.334420 2.344899 4.868036 4.519903 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824602 6.104843 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144292 5.871079 23 C 7.495347 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633726 11.135700 5.195172 6.600191 25 C 7.080883 5.382010 6.622178 4.019267 2.089699 26 C 4.705557 8.721249 12.438762 6.561805 7.725730 27 C 4.975188 8.063052 11.079252 4.914204 6.679218 28 C 6.080283 9.996463 13.543609 7.483484 8.741911 29 C 6.293189 9.425737 12.301013 6.083585 7.828680 30 C 6.768106 10.318740 13.486559 7.282757 8.792822 31 C 8.193123 11.708967 14.746557 8.507420 10.028514 32 H 2.769298 2.339076 6.069834 3.304185 4.108988 33 H 3.283205 3.894019 7.443749 2.593844 2.073045 34 H 3.416210 2.308909 6.350449 3.354936 2.059554 35 H 4.380741 4.956295 6.942711 2.528821 5.192426 36 H 4.784362 3.910984 5.450530 3.101230 5.175766 37 H 3.818529 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396416 0.977224 2.438637 39 H 6.468248 4.493885 4.498411 2.322931 3.858822 40 H 6.935519 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871161 3.451586 6.129385 4.880429 2.132232 43 H 2.447697 6.815493 11.109346 6.189218 6.696124 44 H 8.014984 6.383935 7.119389 4.613603 3.130920 45 H 4.437183 8.693296 12.674309 7.057891 7.971034 46 H 4.904182 7.446013 10.158086 3.987631 6.027334 47 H 6.780323 10.852716 14.535927 8.521798 9.646417 48 H 7.116508 9.905048 12.422596 6.238891 8.135430 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950669 2.254814 0.000000 9 N 7.611735 10.672040 12.655900 0.000000 10 C 3.229708 2.975671 4.499327 10.380236 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574086 2.427959 3.608926 10.418828 1.547212 13 C 4.671928 3.426353 4.411309 11.825718 1.535088 14 C 3.025941 5.382492 7.026888 10.100162 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521372 4.314001 4.689490 12.924711 2.578071 17 C 5.500979 3.711999 4.733755 12.222441 2.548138 18 C 1.377212 5.982520 7.746252 6.865803 4.440608 19 C 6.852290 5.237901 5.242123 14.222892 3.868109 20 C 6.836347 4.740660 5.279382 13.577048 3.844191 21 C 6.045941 2.198878 1.323639 12.252360 3.604399 22 C 2.314734 6.472002 7.940530 7.775839 4.816676 23 C 7.397070 5.391270 5.495950 14.497083 4.333354 24 C 2.453501 6.693209 8.587757 5.395767 5.548771 25 C 6.388779 1.323839 1.353296 11.703430 4.126700 26 C 3.743442 7.869694 9.652414 4.833096 6.836886 27 C 2.829329 6.498240 8.573047 4.834835 5.608776 28 C 4.877907 8.726051 10.574790 3.510856 7.935332 29 C 4.214541 7.507095 9.595722 3.512382 6.900782 30 C 5.071859 8.568655 10.553624 2.592162 7.968597 31 C 6.466816 9.698882 11.688194 1.163175 9.285934 32 H 3.329170 4.968880 6.100527 10.939215 2.143944 33 H 2.951401 2.731716 4.162121 9.440838 2.159829 34 H 4.055903 3.303034 3.920211 11.101900 2.194045 35 H 2.795996 5.287998 7.172058 9.316129 2.830287 36 H 4.063477 5.509225 6.983897 11.064590 2.767392 37 H 3.259819 6.386861 7.986381 10.144217 3.502097 38 H 3.782864 1.921799 4.055495 9.709719 1.934187 39 H 5.274204 3.558436 4.967590 11.522071 2.707974 40 H 7.583498 6.073432 5.796768 15.061154 4.731064 41 H 7.578959 5.317154 5.866987 13.988824 4.713754 42 H 6.398839 3.228127 2.151990 12.861062 4.013758 43 H 3.358569 7.331849 8.682589 7.747653 5.836285 44 H 7.091819 2.103190 2.149762 11.860787 4.960893 45 H 4.107129 8.280641 9.906196 5.634146 7.129247 46 H 2.447843 5.758772 7.916647 5.654756 4.826988 47 H 5.844700 9.673947 11.445837 3.492344 8.914529 48 H 4.843761 7.645835 9.794842 3.495262 7.227367 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825842 4.489544 17 C 3.570582 3.640904 1.397033 3.630759 4.919999 18 C 3.675298 4.446024 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844864 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564977 7.047593 5.331954 3.584022 25 C 5.644013 3.477888 4.237361 6.572784 6.146236 26 C 6.171150 6.702790 8.342755 6.607147 4.731101 27 C 5.219851 5.814722 7.061221 5.377022 4.120819 28 C 7.362436 7.829585 9.446210 7.682276 5.978374 29 C 6.582192 7.081366 8.330995 6.648948 5.506441 30 C 7.544770 8.000484 9.446834 7.705912 6.308196 31 C 8.919257 9.322056 10.745923 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546454 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737250 3.781973 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091750 3.427674 5.621359 6.467097 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620932 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035958 7.287604 6.982771 45 H 6.358557 6.879969 8.610878 6.914323 4.862315 46 H 4.565773 5.215212 6.215223 4.616311 3.711690 47 H 8.302439 8.732180 10.430357 8.657478 6.875672 48 H 7.044971 7.512927 8.580080 6.978049 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823298 0.000000 19 C 1.385239 2.783487 8.003037 0.000000 20 C 2.758805 1.391640 8.157796 2.425257 0.000000 21 C 3.768874 4.309854 6.818475 4.531542 4.997270 22 C 6.660010 7.299806 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803906 1.470274 9.269669 9.172500 25 C 4.903517 4.348007 7.244139 5.577251 5.081567 26 C 9.130880 9.162281 2.511288 10.496557 10.527543 27 C 8.118181 7.584784 2.481637 9.420189 8.956440 28 C 10.326413 10.156629 3.780551 11.684693 11.534947 29 C 9.439070 8.753255 3.761651 10.724053 10.114592 30 C 10.470785 9.979485 4.273669 11.794273 11.353721 31 C 11.816167 11.197157 5.702636 13.125253 12.561722 32 H 2.738028 3.851172 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125304 4.782726 4.170702 5.120300 35 H 4.560349 3.845790 4.092857 5.579793 4.996952 36 H 3.363649 3.002813 5.346057 4.145049 3.845477 37 H 4.539225 4.631411 4.297476 5.500435 5.576097 38 H 4.025095 2.908345 4.931040 5.081361 4.228722 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698921 4.800971 7.092642 4.389424 5.367629 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790823 4.899520 7.948313 6.361019 5.539913 45 H 9.254442 9.554130 2.745157 10.622534 10.893522 46 H 7.355408 6.624964 2.668190 8.612489 7.985064 47 H 11.257840 11.186767 4.656491 12.624898 12.563842 48 H 9.778547 8.835367 4.629256 11.008877 10.163577 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072188 8.852159 0.000000 24 C 7.805590 2.539338 9.806885 0.000000 25 C 2.089705 7.664053 5.631434 7.930225 0.000000 26 C 8.856901 3.029356 11.108791 1.403345 9.055463 27 C 7.956414 3.776028 9.766141 1.402929 7.724482 28 C 9.889630 4.412638 12.213305 2.425529 9.874080 29 C 9.089006 4.958488 11.000634 2.426025 8.664342 30 C 9.999935 5.220286 12.170215 2.803607 9.700662 31 C 11.223480 6.625640 13.440796 4.232594 10.773608 32 H 4.948961 4.213326 4.838797 5.688319 6.037981 33 H 3.201964 3.824651 6.133011 4.641713 3.870378 34 H 2.648003 4.605608 5.111624 6.043720 4.137127 35 H 6.404071 4.865816 5.735765 4.895353 6.522057 36 H 6.152005 5.780722 4.323226 6.395747 6.579454 37 H 7.008178 4.632920 5.936800 5.357812 7.591617 38 H 3.679108 5.669676 5.131059 5.619074 3.143055 39 H 4.692619 7.283769 3.373841 7.427693 4.288523 40 H 5.042616 8.511471 2.162420 9.983785 6.325016 41 H 5.782198 9.438059 2.144950 9.846248 5.548935 42 H 1.081164 6.942567 5.166385 8.195486 3.149278 43 H 7.612266 1.080614 9.823251 2.949015 8.470716 44 H 3.135245 8.483087 6.222865 8.493040 1.081409 45 H 9.018886 2.733371 11.352802 2.164892 9.444883 46 H 7.344986 4.039226 8.860538 2.146571 7.005534 47 H 10.746991 5.073336 13.203914 3.408825 10.792076 48 H 9.408133 5.900112 11.153538 3.409494 8.755181 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726209 4.945022 6.825810 6.182866 7.027893 34 H 7.074118 6.498762 8.292032 7.805552 8.620820 35 H 6.231091 4.686006 7.171655 5.872429 7.023136 36 H 7.688598 6.364379 8.747753 7.604508 8.716478 37 H 6.514663 5.552930 7.612920 6.804281 7.744577 38 H 6.945535 5.268760 7.798546 6.343942 7.541458 39 H 8.815689 7.029220 9.702189 8.105266 9.391207 40 H 11.151700 10.242957 12.388793 11.574239 12.588354 41 H 11.226539 9.499996 12.161286 10.580463 11.872499 42 H 9.178010 8.508196 10.291320 9.696830 10.532873 43 H 2.922752 4.322022 4.258670 5.322872 5.301757 44 H 9.617043 8.136608 10.323296 8.954015 10.023347 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344775 3.257869 0.000000 34 H 9.981573 2.609182 1.779648 0.000000 35 H 8.265164 3.059497 4.253878 4.743353 0.000000 36 H 9.995842 2.499026 4.713880 4.530876 1.776339 37 H 9.054163 2.476454 4.852336 4.878295 1.774386 38 H 8.708002 4.034412 2.593436 3.459704 3.483186 39 H 10.540160 4.309261 4.529279 4.583337 3.537611 40 H 13.946083 4.494158 6.149472 4.651480 6.451206 41 H 13.017693 5.796714 6.603376 6.120598 5.557134 42 H 11.802729 4.912388 3.586336 2.548796 6.839654 43 H 6.636520 5.146415 4.666350 5.387867 5.922140 44 H 10.998650 6.969317 4.764617 5.189278 7.117450 45 H 4.581839 6.841822 5.922723 7.089291 6.698132 46 H 4.598653 5.572178 4.465115 5.997021 3.825607 47 H 2.674798 8.955083 7.710616 9.129105 8.192151 48 H 2.675887 8.048524 6.678347 8.332615 6.087644 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153660 4.698824 2.421696 0.000000 40 H 4.950459 6.147349 6.059180 4.950865 0.000000 41 H 4.513225 6.281187 4.778151 2.500402 4.299670 42 H 6.418893 7.185358 4.509749 5.359437 4.681568 43 H 6.816083 5.593358 6.664914 8.344931 9.350638 44 H 7.263225 8.337615 3.667693 4.675050 7.143754 45 H 8.000820 6.729447 7.468084 9.319557 11.188592 46 H 5.531519 4.937846 4.364732 6.013007 9.487884 47 H 9.734431 8.528125 8.826505 10.758999 13.290946 48 H 7.849099 7.215593 6.434468 8.081282 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818816 4.166165 9.291840 0.000000 45 H 11.664049 9.217088 2.261053 10.089249 0.000000 46 H 8.481981 7.961224 4.792169 7.392840 4.297024 47 H 13.211955 11.101095 4.708319 11.248242 2.453835 48 H 10.525186 10.105650 6.344594 8.925408 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798940351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 2270 2149. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1481. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000460 -0.000002415 -0.000001675 2 9 0.000000332 -0.000001738 -0.000000367 3 9 -0.000000189 0.000001079 0.000000231 4 8 -0.000000150 0.000001095 0.000000432 5 7 0.000000072 -0.000000813 0.000002313 6 7 0.000000081 -0.000000269 -0.000001139 7 7 -0.000000025 0.000000320 0.000002904 8 7 0.000000003 -0.000000810 0.000004119 9 7 -0.000000324 0.000001793 -0.000000458 10 6 -0.000000016 0.000000038 0.000000173 11 6 0.000000067 -0.000000287 -0.000001209 12 6 0.000000136 -0.000001043 0.000001070 13 6 -0.000000067 0.000000328 0.000000111 14 6 -0.000000076 0.000000787 -0.000002159 15 6 0.000000193 -0.000000752 -0.000001214 16 6 0.000000066 -0.000000588 0.000000002 17 6 -0.000000294 0.000001513 0.000000414 18 6 0.000000152 -0.000000882 -0.000001249 19 6 0.000000115 -0.000000356 -0.000000033 20 6 -0.000000362 0.000001786 0.000000460 21 6 0.000000119 -0.000001217 0.000003014 22 6 0.000000452 -0.000002151 -0.000001535 23 6 -0.000000168 0.000000866 0.000000167 24 6 0.000000105 -0.000000351 -0.000001076 25 6 -0.000000309 0.000000183 0.000004165 26 6 0.000000307 -0.000001004 -0.000001327 27 6 -0.000000095 0.000000898 -0.000000841 28 6 0.000000092 -0.000000468 -0.000001170 29 6 -0.000000196 0.000001405 -0.000000504 30 6 -0.000000101 0.000000789 -0.000000812 31 6 -0.000000310 0.000001268 -0.000000574 32 1 0.000000259 -0.000001008 -0.000001517 33 1 0.000000172 -0.000001117 0.000001088 34 1 0.000000296 -0.000001854 0.000000785 35 1 -0.000000217 0.000001552 -0.000001856 36 1 -0.000000138 0.000001194 -0.000002100 37 1 -0.000000005 0.000000538 -0.000003084 38 1 -0.000000293 0.000001241 0.000001351 39 1 -0.000000409 0.000002243 0.000000607 40 1 0.000000203 -0.000001092 -0.000000249 41 1 -0.000000515 0.000002714 0.000000648 42 1 0.000000327 -0.000002227 0.000002798 43 1 0.000000592 -0.000002898 -0.000001687 44 1 -0.000000319 0.000000917 0.000004734 45 1 0.000000419 -0.000001972 -0.000001624 46 1 -0.000000221 0.000001380 -0.000000539 47 1 0.000000215 -0.000000995 -0.000001334 48 1 -0.000000436 0.000002379 -0.000000255 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004734 RMS 0.000001281 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 0.000000033 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= -4.00D-11 DEPred=-1.18D-11 R= 3.39D+00 Trust test= 3.39D+00 RLast= 1.48D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 ITU= -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 238 237 236 235 234 233 232 231 230 229 RFO step: Lambda=-1.70120401D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.44919 0.55081 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002401 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000158 0.000006 NO RMS Displacement 0.000024 0.000004 NO Predicted change in Energy=-1.231016D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572123 2 9 0 -3.568668 -1.110796 1.745514 3 9 0 -7.012476 -1.111382 -1.421988 4 8 0 -0.870879 0.268632 -1.268135 5 7 0 -2.116382 2.042199 0.709461 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807983 2.736015 -0.408239 8 7 0 -3.470233 3.763709 0.716464 9 7 0 8.641681 0.969514 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262737 12 6 0 -1.426310 0.804078 1.011949 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526559 -0.929590 15 6 0 0.475067 -1.390089 0.874459 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517897 -0.263989 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850770 -0.476832 -2.109093 21 6 0 -3.108928 2.666768 1.363148 22 6 0 2.400799 -1.320533 2.369778 23 6 0 -5.723943 -0.900682 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650084 3.756351 -0.359971 26 6 0 5.123700 -0.597689 1.256090 27 6 0 4.007705 -0.131778 -0.833832 28 6 0 6.332104 -0.203649 0.705809 29 6 0 5.211385 0.263969 -1.395402 30 6 0 6.383516 0.231320 -0.627073 31 6 0 7.628235 0.638162 -1.199051 32 1 0 -1.532963 -2.012617 1.028643 33 1 0 -0.366516 1.026407 1.160738 34 1 0 -1.844485 0.412601 1.939195 35 1 0 -0.148428 -2.116426 -1.697674 36 1 0 -1.795876 -2.689934 -1.362434 37 1 0 -0.407193 -3.492159 -0.607332 38 1 0 -1.058946 1.225551 -1.330607 39 1 0 -2.811906 0.059109 -2.526913 40 1 0 -5.991245 -1.450702 0.954945 41 1 0 -5.211341 -0.319940 -3.119401 42 1 0 -3.524138 2.297203 2.290476 43 1 0 3.083841 -1.358024 3.206304 44 1 0 -2.663338 4.517491 -1.128044 45 1 0 5.106105 -0.938967 2.285883 46 1 0 3.095993 -0.108520 -1.420089 47 1 0 7.239285 -0.232829 1.299876 48 1 0 5.250647 0.599875 -2.426236 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082417 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799543 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163227 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793710 9.546553 11.068855 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600194 25 C 7.080880 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721243 12.438760 6.561799 7.725711 27 C 4.975189 8.063060 11.079257 4.914217 6.679250 28 C 6.080284 9.996459 13.543608 7.483480 8.741897 29 C 6.293190 9.425745 12.301019 6.083597 7.828711 30 C 6.768107 10.318741 13.486562 7.282761 8.792831 31 C 8.193124 11.708969 14.746559 8.507424 10.028525 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101229 5.175766 37 H 3.818531 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451583 6.129384 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189218 6.696123 44 H 8.014982 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693285 12.674306 7.057880 7.970995 46 H 4.904184 7.446027 10.158094 3.987657 6.027390 47 H 6.780323 10.852708 14.535924 8.521790 9.646390 48 H 7.116509 9.905060 12.422604 6.238910 8.135478 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672055 12.655917 0.000000 10 C 3.229710 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418835 1.547212 13 C 4.671929 3.426351 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689486 12.924714 2.578071 17 C 5.500981 3.711998 4.733753 12.222445 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440609 19 C 6.852290 5.237898 5.242118 14.222895 3.868109 20 C 6.836349 4.740659 5.279379 13.577051 3.844191 21 C 6.045944 2.198878 1.323639 12.252374 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495946 14.497086 4.333354 24 C 2.453501 6.693215 8.587762 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703449 4.126699 26 C 3.743444 7.869676 9.652392 4.833095 6.836880 27 C 2.829327 6.498277 8.573086 4.834835 5.608788 28 C 4.877908 8.726038 10.574774 3.510855 7.935328 29 C 4.214540 7.507132 9.595762 3.512382 6.900793 30 C 5.071859 8.568667 10.553636 2.592162 7.968600 31 C 6.466816 9.698896 11.688209 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440846 2.159829 34 H 4.055904 3.303034 3.920211 11.101905 2.194045 35 H 2.795995 5.288000 7.172059 9.316125 2.830288 36 H 4.063476 5.509224 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144211 3.502097 38 H 3.782868 1.921801 4.055496 9.709728 1.934187 39 H 5.274206 3.558436 4.967590 11.522076 2.707974 40 H 7.583499 6.073429 5.796762 15.061157 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398840 3.228127 2.151990 12.861073 4.013758 43 H 3.358569 7.331850 8.682589 7.747655 5.836285 44 H 7.091824 2.103190 2.149762 11.860808 4.960892 45 H 4.107133 8.280603 9.906150 5.634145 7.129235 46 H 2.447839 5.758837 7.916713 5.654756 4.827009 47 H 5.844701 9.673921 11.445805 3.492344 8.914520 48 H 4.843759 7.645892 9.794904 3.495262 7.227383 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702775 8.342751 6.607158 4.731103 27 C 5.219849 5.814745 7.061230 5.377008 4.120818 28 C 7.362438 7.829574 9.446207 7.682284 5.978375 29 C 6.582190 7.081388 8.331004 6.648935 5.506440 30 C 7.544770 8.000490 9.446837 7.705909 6.308196 31 C 8.919257 9.322062 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358562 6.879939 8.610870 6.914345 4.862318 46 H 4.565770 5.215254 6.215239 4.616282 3.711688 47 H 8.302441 8.732160 10.430351 8.657491 6.875673 48 H 7.044968 7.512960 8.580093 6.978027 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081564 26 C 9.130875 9.162279 2.511289 10.496553 10.527541 27 C 8.118189 7.584792 2.481637 9.420195 8.956447 28 C 10.326409 10.156627 3.780551 11.684690 11.534946 29 C 9.439077 8.753263 3.761651 10.724060 10.114599 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816169 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367629 43 H 7.578421 8.339427 2.219836 8.919567 9.591038 44 H 5.790819 4.899517 7.948317 6.361014 5.539908 45 H 9.254434 9.554124 2.745159 10.622527 10.893518 46 H 7.355421 6.624978 2.668190 8.612500 7.985075 47 H 11.257834 11.186763 4.656491 12.624893 12.563838 48 H 9.778559 8.835379 4.629256 11.008887 10.163587 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805594 2.539339 9.806886 0.000000 25 C 2.089705 7.664053 5.631429 7.930231 0.000000 26 C 8.856879 3.029355 11.108788 1.403345 9.055443 27 C 7.956447 3.776030 9.766147 1.402929 7.724523 28 C 9.889614 4.412638 12.213303 2.425529 9.874066 29 C 9.089040 4.958489 11.000640 2.426026 8.664384 30 C 9.999944 5.220287 12.170217 2.803607 9.700676 31 C 11.223492 6.625641 13.440798 4.232594 10.773625 32 H 4.948960 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641715 3.870379 34 H 2.648002 4.605604 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619079 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942563 5.166384 8.195488 3.149278 43 H 7.612264 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483087 6.222859 8.493047 1.081409 45 H 9.018843 2.733369 11.352797 2.164892 9.444841 46 H 7.345045 4.039228 8.860549 2.146571 7.005604 47 H 10.746961 5.073336 13.203910 3.408825 10.792046 48 H 9.408186 5.900114 11.153547 3.409494 8.755246 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393289 33 H 5.726190 4.945050 6.825797 6.182891 7.027899 34 H 7.074102 6.498781 8.292021 7.805570 8.620823 35 H 6.231101 4.685989 7.171663 5.872414 7.023133 36 H 7.688608 6.364365 8.747760 7.604495 8.716475 37 H 6.514681 5.552907 7.612933 6.804260 7.744573 38 H 6.945526 5.268784 7.798540 6.343965 7.541466 39 H 8.815687 7.029229 9.702188 8.105275 9.391211 40 H 11.151696 10.242963 12.388790 11.574245 12.588355 41 H 11.226538 9.500003 12.161286 10.580470 11.872502 42 H 9.177988 8.508227 10.291304 9.696860 10.532881 43 H 2.922750 4.322026 4.258670 5.322875 5.301759 44 H 9.617023 8.136651 10.323282 8.954060 10.023363 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344782 3.257870 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499027 4.713879 4.530876 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309260 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802739 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666350 5.387864 5.922140 44 H 10.998669 6.969315 4.764617 5.189277 7.117451 45 H 4.581839 6.841827 5.922687 7.089261 6.698153 46 H 4.598653 5.572173 4.465165 5.997056 3.825573 47 H 2.674798 8.955085 7.710593 9.129084 8.192164 48 H 2.675887 8.048520 6.678385 8.332644 6.087619 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681565 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000840 6.729482 7.468065 9.319552 11.188585 46 H 5.531493 4.937803 4.364777 6.013022 9.487894 47 H 9.734444 8.528147 8.826492 10.758995 13.290941 48 H 7.849077 7.215559 6.434504 8.081294 11.917104 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664046 9.217044 2.261047 10.089206 0.000000 46 H 8.481991 7.961277 4.792173 7.392913 4.297025 47 H 13.211953 11.101064 4.708317 11.248212 2.453834 48 H 10.525195 10.105698 6.344598 8.925479 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797818038 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 3640 842. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1131. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 3501 3069. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000495 -0.000002361 -0.000001654 2 9 0.000000327 -0.000001744 -0.000000348 3 9 -0.000000216 0.000001082 0.000000225 4 8 -0.000000243 0.000001170 0.000000484 5 7 0.000000152 -0.000000642 0.000002111 6 7 0.000000086 -0.000000185 -0.000001135 7 7 -0.000000305 0.000000254 0.000003150 8 7 -0.000000140 -0.000000588 0.000004135 9 7 -0.000000231 0.000001815 -0.000000503 10 6 -0.000000026 0.000000091 0.000000170 11 6 0.000000093 -0.000000278 -0.000001221 12 6 0.000000104 -0.000000916 0.000001089 13 6 -0.000000079 0.000000307 0.000000146 14 6 -0.000000082 0.000000814 -0.000002122 15 6 0.000000135 -0.000000848 -0.000001265 16 6 0.000000135 -0.000000567 -0.000000115 17 6 -0.000000268 0.000001511 0.000000462 18 6 0.000000266 -0.000000922 -0.000001207 19 6 0.000000061 -0.000000355 -0.000000063 20 6 -0.000000335 0.000001787 0.000000450 21 6 0.000000287 -0.000001618 0.000003136 22 6 0.000000437 -0.000002144 -0.000001580 23 6 -0.000000150 0.000000844 0.000000212 24 6 0.000000077 -0.000000358 -0.000001133 25 6 0.000000016 0.000000117 0.000003882 26 6 0.000000244 -0.000001030 -0.000001351 27 6 -0.000000101 0.000000892 -0.000000703 28 6 0.000000154 -0.000000454 -0.000001279 29 6 -0.000000168 0.000001444 -0.000000486 30 6 -0.000000023 0.000000784 -0.000000805 31 6 -0.000000499 0.000001232 -0.000000478 32 1 0.000000242 -0.000001020 -0.000001532 33 1 0.000000130 -0.000001123 0.000001094 34 1 0.000000327 -0.000001873 0.000000765 35 1 -0.000000217 0.000001549 -0.000001858 36 1 -0.000000143 0.000001187 -0.000002109 37 1 0.000000008 0.000000526 -0.000003086 38 1 -0.000000241 0.000001143 0.000001387 39 1 -0.000000434 0.000002230 0.000000612 40 1 0.000000203 -0.000001087 -0.000000254 41 1 -0.000000513 0.000002710 0.000000659 42 1 0.000000275 -0.000002243 0.000002849 43 1 0.000000573 -0.000002894 -0.000001700 44 1 -0.000000353 0.000000978 0.000004714 45 1 0.000000415 -0.000002003 -0.000001640 46 1 -0.000000235 0.000001409 -0.000000532 47 1 0.000000198 -0.000001024 -0.000001357 48 1 -0.000000439 0.000002400 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004714 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000232 RMS 0.000000040 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= -7.28D-12 DEPred=-1.23D-11 R= 5.91D-01 Trust test= 5.91D-01 RLast= 8.17D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 ITU= 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 239 238 237 236 235 234 233 232 231 230 RFO step: Lambda=-2.27928427D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46707 0.53293 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 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0.00000 -0.00000 0.00000 0.00000 3.14088 D98 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 -0.00000 0.00000 -3.13679 D102 0.01185 0.00000 0.00000 -0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00000 0.00000 -3.13034 D105 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 -0.00000 0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 -0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 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 0.000013 0.000004 NO Predicted change in Energy=-8.944284D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568668 -1.110792 1.745516 3 9 0 -7.012476 -1.111384 -1.421986 4 8 0 -0.870879 0.268627 -1.268136 5 7 0 -2.116380 2.042200 0.709455 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807980 2.736013 -0.408247 8 7 0 -3.470229 3.763712 0.716453 9 7 0 8.641677 0.969522 -1.663925 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888937 -1.569575 0.262740 12 6 0 -1.426310 0.804079 1.011946 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805617 -2.526563 -0.929584 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263994 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117977 0.185330 20 6 0 -4.850770 -0.476837 -2.109093 21 6 0 -3.108925 2.666772 1.363140 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900684 -1.119201 24 6 0 3.942811 -0.566295 0.498533 25 6 0 -2.650080 3.756350 -0.359981 26 6 0 5.123704 -0.597712 1.256083 27 6 0 4.007700 -0.131754 -0.833824 28 6 0 6.332107 -0.203670 0.705803 29 6 0 5.211379 0.263996 -1.395393 30 6 0 6.383514 0.231324 -0.627072 31 6 0 7.628232 0.638168 -1.199050 32 1 0 -1.532964 -2.012615 1.028648 33 1 0 -0.366515 1.026408 1.160735 34 1 0 -1.844485 0.412605 1.939193 35 1 0 -0.148429 -2.116432 -1.697669 36 1 0 -1.795878 -2.689938 -1.362428 37 1 0 -0.407194 -3.492162 -0.607324 38 1 0 -1.058945 1.225546 -1.330610 39 1 0 -2.811905 0.059102 -2.526914 40 1 0 -5.991245 -1.450698 0.954948 41 1 0 -5.211341 -0.319948 -3.119401 42 1 0 -3.524136 2.297210 2.290469 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663333 4.517488 -1.128056 45 1 0 5.106112 -0.939012 2.285869 46 1 0 3.095984 -0.108478 -1.420075 47 1 0 7.239292 -0.232868 1.299863 48 1 0 5.250637 0.599922 -2.426220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082419 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939303 4.747275 6.551100 2.775889 1.351201 8 N 7.163230 4.982915 6.394294 4.786526 2.190105 9 N 9.353916 12.846966 15.793708 9.546550 11.068847 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965235 3.824600 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144292 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135700 5.195173 6.600192 25 C 7.080883 5.382007 6.622174 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561802 7.725720 27 C 4.975189 8.063055 11.079255 4.914210 6.679232 28 C 6.080283 9.996461 13.543608 7.483482 8.741904 29 C 6.293189 9.425740 12.301016 6.083590 7.828694 30 C 6.768107 10.318739 13.486560 7.282758 8.792825 31 C 8.193123 11.708967 14.746558 8.507421 10.028518 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283206 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528822 5.192427 36 H 4.784362 3.910985 5.450530 3.101229 5.175766 37 H 3.818529 4.604530 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871159 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014984 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693291 12.674307 7.057886 7.971016 46 H 4.904183 7.446019 10.158090 3.987643 6.027359 47 H 6.780323 10.852712 14.535925 8.521794 9.646404 48 H 7.116508 9.905053 12.422600 6.238899 8.135451 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672045 12.655907 0.000000 10 C 3.229709 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427959 3.608926 10.418830 1.547212 13 C 4.671928 3.426352 4.411308 11.825719 1.535088 14 C 3.025941 5.382493 7.026888 10.100161 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689487 12.924711 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242119 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252365 3.604398 22 C 2.314734 6.472003 7.940530 7.775839 4.816676 23 C 7.397071 5.391269 5.495947 14.497084 4.333354 24 C 2.453501 6.693212 8.587759 5.395767 5.548771 25 C 6.388780 1.323839 1.353296 11.703438 4.126699 26 C 3.743443 7.869686 9.652404 4.833095 6.836883 27 C 2.829328 6.498256 8.573064 4.834835 5.608781 28 C 4.877908 8.726045 10.574783 3.510855 7.935330 29 C 4.214541 7.507111 9.595740 3.512382 6.900787 30 C 5.071859 8.568660 10.553629 2.592162 7.968598 31 C 6.466815 9.698888 11.688200 1.163175 9.285935 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951401 2.731716 4.162122 9.440840 2.159829 34 H 4.055903 3.303033 3.920211 11.101901 2.194045 35 H 2.795996 5.287999 7.172059 9.316127 2.830288 36 H 4.063476 5.509224 6.983896 11.064588 2.767392 37 H 3.259820 6.386861 7.986380 10.144215 3.502097 38 H 3.782866 1.921800 4.055495 9.709723 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073430 5.796764 15.061155 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398839 3.228127 2.151990 12.861065 4.013758 43 H 3.358569 7.331850 8.682590 7.747654 5.836285 44 H 7.091821 2.103190 2.149762 11.860796 4.960892 45 H 4.107131 8.280624 9.906175 5.634145 7.129241 46 H 2.447842 5.758801 7.916676 5.654755 4.826997 47 H 5.844701 9.673935 11.445822 3.492344 8.914525 48 H 4.843760 7.645860 9.794869 3.495262 7.227374 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171151 6.702783 8.342753 6.607152 4.731102 27 C 5.219850 5.814732 7.061225 5.377016 4.120819 28 C 7.362437 7.829579 9.446208 7.682280 5.978374 29 C 6.582191 7.081375 8.330999 6.648942 5.506441 30 C 7.544770 8.000486 9.446835 7.705911 6.308196 31 C 8.919257 9.322057 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358559 6.879955 8.610874 6.914333 4.862317 46 H 4.565772 5.215231 6.215230 4.616298 3.711689 47 H 8.302440 8.732170 10.430354 8.657484 6.875672 48 H 7.044970 7.512941 8.580086 6.978040 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818474 4.531540 4.997269 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577248 5.081565 26 C 9.130877 9.162280 2.511288 10.496555 10.527542 27 C 8.118185 7.584787 2.481637 9.420192 8.956443 28 C 10.326411 10.156628 3.780551 11.684691 11.534946 29 C 9.439073 8.753259 3.761651 10.724056 10.114595 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125253 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125304 4.782725 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092641 4.389423 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539910 45 H 9.254438 9.554128 2.745158 10.622530 10.893520 46 H 7.355414 6.624971 2.668191 8.612494 7.985069 47 H 11.257837 11.186765 4.656491 12.624895 12.563840 48 H 9.778552 8.835373 4.629256 11.008882 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631431 7.930228 0.000000 26 C 8.856890 3.029356 11.108789 1.403345 9.055453 27 C 7.956428 3.776029 9.766143 1.402929 7.724500 28 C 9.889622 4.412638 12.213304 2.425529 9.874074 29 C 9.089021 4.958488 11.000637 2.426025 8.664360 30 C 9.999938 5.220287 12.170216 2.803607 9.700668 31 C 11.223484 6.625640 13.440797 4.232593 10.773615 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824651 6.133011 4.641713 3.870379 34 H 2.648002 4.605607 5.111624 6.043719 4.137127 35 H 6.404071 4.865816 5.735766 4.895352 6.522057 36 H 6.152005 5.780722 4.323226 6.395747 6.579452 37 H 7.008177 4.632920 5.936800 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042614 8.511470 2.162420 9.983785 6.325012 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166385 8.195486 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222861 8.493043 1.081409 45 H 9.018866 2.733370 11.352799 2.164892 9.444864 46 H 7.345012 4.039227 8.860543 2.146571 7.005565 47 H 10.746977 5.073336 13.203912 3.408825 10.792062 48 H 9.408156 5.900113 11.153542 3.409494 8.755210 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726200 4.945033 6.825803 6.182876 7.027895 34 H 7.074110 6.498770 8.292026 7.805559 8.620820 35 H 6.231096 4.685999 7.171658 5.872423 7.023135 36 H 7.688603 6.364373 8.747756 7.604502 8.716477 37 H 6.514672 5.552921 7.612927 6.804273 7.744576 38 H 6.945531 5.268771 7.798544 6.343953 7.541462 39 H 8.815689 7.029224 9.702189 8.105270 9.391209 40 H 11.151698 10.242959 12.388792 11.574241 12.588354 41 H 11.226538 9.499999 12.161286 10.580467 11.872501 42 H 9.177999 8.508209 10.291312 9.696842 10.532875 43 H 2.922751 4.322024 4.258670 5.322873 5.301758 44 H 9.617034 8.136627 10.323290 8.954035 10.023354 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344776 3.257869 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995841 2.499027 4.713879 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583337 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796714 6.603376 6.120599 5.557135 42 H 11.802732 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666351 5.387866 5.922139 44 H 10.998658 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841824 5.922706 7.089277 6.698141 46 H 4.598652 5.572176 4.465137 5.997036 3.825592 47 H 2.674798 8.955084 7.710605 9.129095 8.192157 48 H 2.675887 8.048522 6.678363 8.332627 6.087633 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950460 6.147348 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359439 4.681567 43 H 6.816083 5.593358 6.664917 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143750 45 H 8.000829 6.729464 7.468076 9.319555 11.188588 46 H 5.531507 4.937827 4.364752 6.013014 9.487888 47 H 9.734437 8.528136 8.826499 10.758997 13.290943 48 H 7.849089 7.215579 6.434484 8.081288 11.917099 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818813 4.166165 9.291842 0.000000 45 H 11.664048 9.217067 2.261050 10.089229 0.000000 46 H 8.481986 7.961248 4.792171 7.392873 4.297025 47 H 13.211954 11.101080 4.708318 11.248229 2.453834 48 H 10.525191 10.105671 6.344596 8.925440 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798841072 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3324. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 3324. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2435 766. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000481 -0.000002381 -0.000001618 2 9 0.000000327 -0.000001748 -0.000000345 3 9 -0.000000195 0.000001086 0.000000228 4 8 -0.000000206 0.000001099 0.000000477 5 7 0.000000027 -0.000000793 0.000002440 6 7 0.000000029 -0.000000202 -0.000001121 7 7 -0.000000071 0.000000328 0.000002799 8 7 0.000000108 -0.000000918 0.000004143 9 7 -0.000000329 0.000001780 -0.000000458 10 6 -0.000000004 0.000000045 0.000000121 11 6 0.000000096 -0.000000297 -0.000001214 12 6 0.000000169 -0.000001058 0.000001056 13 6 -0.000000057 0.000000338 0.000000179 14 6 -0.000000081 0.000000819 -0.000002120 15 6 0.000000237 -0.000000793 -0.000001319 16 6 0.000000100 -0.000000579 -0.000000064 17 6 -0.000000304 0.000001514 0.000000403 18 6 0.000000185 -0.000000919 -0.000001279 19 6 0.000000060 -0.000000352 -0.000000074 20 6 -0.000000334 0.000001788 0.000000454 21 6 0.000000046 -0.000001231 0.000003049 22 6 0.000000425 -0.000002155 -0.000001523 23 6 -0.000000167 0.000000840 0.000000216 24 6 0.000000101 -0.000000366 -0.000001095 25 6 -0.000000298 0.000000319 0.000004086 26 6 0.000000265 -0.000001023 -0.000001313 27 6 -0.000000137 0.000000889 -0.000000755 28 6 0.000000119 -0.000000472 -0.000001189 29 6 -0.000000217 0.000001431 -0.000000536 30 6 -0.000000102 0.000000757 -0.000000775 31 6 -0.000000208 0.000001329 -0.000000612 32 1 0.000000233 -0.000001017 -0.000001526 33 1 0.000000183 -0.000001095 0.000001094 34 1 0.000000304 -0.000001870 0.000000779 35 1 -0.000000218 0.000001551 -0.000001855 36 1 -0.000000148 0.000001188 -0.000002109 37 1 0.000000004 0.000000535 -0.000003086 38 1 -0.000000276 0.000001203 0.000001404 39 1 -0.000000418 0.000002240 0.000000605 40 1 0.000000210 -0.000001087 -0.000000256 41 1 -0.000000512 0.000002713 0.000000660 42 1 0.000000342 -0.000002249 0.000002770 43 1 0.000000590 -0.000002896 -0.000001681 44 1 -0.000000312 0.000000922 0.000004719 45 1 0.000000405 -0.000001973 -0.000001635 46 1 -0.000000242 0.000001379 -0.000000538 47 1 0.000000219 -0.000000994 -0.000001339 48 1 -0.000000430 0.000002377 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004719 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000124 RMS 0.000000020 Search for a local minimum. Step number 240 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 240 DE= 3.05D-11 DEPred=-8.94D-12 R=-3.41D+00 Trust test=-3.41D+00 RLast= 4.36D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 ITU= -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 240 239 238 237 236 235 234 233 232 231 RFO step: Lambda=-4.91039823D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.69031 0.30969 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000415 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 -0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 -0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 -0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 0.00000 1.92419 A31 1.93104 0.00000 -0.00000 0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 -0.00000 0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 -0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 0.00000 -0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 -0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 -0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 -0.00000 0.00000 -0.00000 1.99994 A46 2.07635 0.00000 -0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 -0.00000 0.00000 0.00000 2.04895 A49 2.11082 -0.00000 -0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 0.00000 2.12152 A53 2.09459 0.00000 -0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 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 0.000028 0.000006 NO RMS Displacement 0.000004 0.000004 NO Predicted change in Energy=-1.319499D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572125 2 9 0 -3.568668 -1.110793 1.745515 3 9 0 -7.012476 -1.111383 -1.421986 4 8 0 -0.870879 0.268629 -1.268135 5 7 0 -2.116381 2.042199 0.709457 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807981 2.736013 -0.408244 8 7 0 -3.470231 3.763711 0.716456 9 7 0 8.641678 0.969519 -1.663925 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262739 12 6 0 -1.426310 0.804079 1.011947 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526562 -0.929586 15 6 0 0.475066 -1.390088 0.874461 16 6 0 -3.968622 -0.892781 0.471568 17 6 0 -3.517897 -0.263992 -1.770260 18 6 0 2.648261 -0.974211 1.063730 19 6 0 -5.305125 -1.117977 0.185329 20 6 0 -4.850770 -0.476836 -2.109093 21 6 0 -3.108927 2.666771 1.363142 22 6 0 2.400800 -1.320533 2.369779 23 6 0 -5.723943 -0.900683 -1.119202 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650081 3.756351 -0.359978 26 6 0 5.123703 -0.597705 1.256085 27 6 0 4.007702 -0.131762 -0.833826 28 6 0 6.332106 -0.203664 0.705805 29 6 0 5.211381 0.263987 -1.395396 30 6 0 6.383515 0.231322 -0.627072 31 6 0 7.628233 0.638166 -1.199050 32 1 0 -1.532964 -2.012616 1.028647 33 1 0 -0.366515 1.026408 1.160736 34 1 0 -1.844485 0.412604 1.939194 35 1 0 -0.148429 -2.116430 -1.697671 36 1 0 -1.795877 -2.689937 -1.362430 37 1 0 -0.407193 -3.492161 -0.607327 38 1 0 -1.058946 1.225548 -1.330609 39 1 0 -2.811905 0.059104 -2.526914 40 1 0 -5.991245 -1.450699 0.954947 41 1 0 -5.211341 -0.319945 -3.119401 42 1 0 -3.524137 2.297208 2.290471 43 1 0 3.083842 -1.358022 3.206305 44 1 0 -2.663335 4.517489 -1.128052 45 1 0 5.106110 -0.938998 2.285873 46 1 0 3.095987 -0.108491 -1.420080 47 1 0 7.239290 -0.232856 1.299867 48 1 0 5.250640 0.599907 -2.426225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082418 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939303 4.747275 6.551099 2.775889 1.351201 8 N 7.163229 4.982914 6.394293 4.786526 2.190105 9 N 9.353917 12.846967 15.793709 9.546551 11.068849 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965234 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195173 6.600193 25 C 7.080882 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721245 12.438761 6.561801 7.725718 27 C 4.975189 8.063057 11.079255 4.914212 6.679238 28 C 6.080284 9.996460 13.543608 7.483481 8.741902 29 C 6.293189 9.425741 12.301017 6.083592 7.828699 30 C 6.768107 10.318740 13.486561 7.282759 8.792828 31 C 8.193123 11.708968 14.746558 8.507422 10.028520 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283205 3.894018 7.443749 2.593844 2.073045 34 H 3.416207 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942712 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818530 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871158 3.451584 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014983 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693289 12.674307 7.057884 7.971010 46 H 4.904183 7.446021 10.158091 3.987647 6.027369 47 H 6.780323 10.852711 14.535925 8.521793 9.646400 48 H 7.116509 9.905055 12.422601 6.238903 8.135460 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672049 12.655910 0.000000 10 C 3.229709 2.975671 4.499326 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418832 1.547212 13 C 4.671928 3.426352 4.411307 11.825720 1.535088 14 C 3.025941 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521372 4.313999 4.689486 12.924712 2.578071 17 C 5.500980 3.711998 4.733753 12.222443 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222894 3.868109 20 C 6.836348 4.740659 5.279379 13.577050 3.844191 21 C 6.045943 2.198878 1.323639 12.252368 3.604398 22 C 2.314734 6.472003 7.940529 7.775839 4.816676 23 C 7.397071 5.391268 5.495946 14.497084 4.333354 24 C 2.453501 6.693213 8.587761 5.395767 5.548772 25 C 6.388781 1.323839 1.353296 11.703442 4.126699 26 C 3.743443 7.869683 9.652401 4.833095 6.836882 27 C 2.829328 6.498263 8.573071 4.834835 5.608783 28 C 4.877908 8.726043 10.574781 3.510855 7.935330 29 C 4.214540 7.507118 9.595747 3.512382 6.900788 30 C 5.071859 8.568662 10.553632 2.592162 7.968598 31 C 6.466815 9.698890 11.688203 1.163175 9.285936 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440842 2.159829 34 H 4.055903 3.303034 3.920211 11.101902 2.194045 35 H 2.795995 5.288000 7.172059 9.316126 2.830288 36 H 4.063476 5.509224 6.983895 11.064587 2.767392 37 H 3.259819 6.386861 7.986380 10.144214 3.502097 38 H 3.782867 1.921801 4.055495 9.709725 1.934187 39 H 5.274205 3.558436 4.967590 11.522074 2.707974 40 H 7.583498 6.073430 5.796763 15.061155 4.731064 41 H 7.578960 5.317153 5.866985 13.988827 4.713754 42 H 6.398839 3.228127 2.151990 12.861068 4.013758 43 H 3.358569 7.331850 8.682590 7.747654 5.836285 44 H 7.091822 2.103190 2.149762 11.860800 4.960892 45 H 4.107132 8.280618 9.906167 5.634145 7.129240 46 H 2.447841 5.758813 7.916688 5.654755 4.827001 47 H 5.844701 9.673931 11.445818 3.492344 8.914523 48 H 4.843760 7.645870 9.794881 3.495262 7.227377 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702781 8.342752 6.607154 4.731102 27 C 5.219850 5.814736 7.061226 5.377013 4.120818 28 C 7.362437 7.829578 9.446208 7.682281 5.978374 29 C 6.582191 7.081379 8.331000 6.648940 5.506441 30 C 7.544770 8.000487 9.446835 7.705911 6.308196 31 C 8.919256 9.322059 10.745924 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982772 45 H 6.358560 6.879950 8.610873 6.914337 4.862317 46 H 4.565771 5.215238 6.215233 4.616293 3.711689 47 H 8.302441 8.732167 10.430353 8.657486 6.875672 48 H 7.044969 7.512947 8.580088 6.978036 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577247 5.081564 26 C 9.130877 9.162280 2.511288 10.496554 10.527542 27 C 8.118186 7.584789 2.481637 9.420193 8.956444 28 C 10.326410 10.156628 3.780551 11.684691 11.534946 29 C 9.439074 8.753260 3.761651 10.724057 10.114596 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816168 11.197159 5.702636 13.125254 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092642 4.389423 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254437 9.554127 2.745158 10.622529 10.893520 46 H 7.355416 6.624973 2.668190 8.612496 7.985071 47 H 11.257836 11.186765 4.656491 12.624895 12.563840 48 H 9.778554 8.835375 4.629256 11.008883 10.163583 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805592 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631430 7.930229 0.000000 26 C 8.856887 3.029356 11.108789 1.403345 9.055451 27 C 7.956434 3.776030 9.766144 1.402929 7.724508 28 C 9.889620 4.412638 12.213304 2.425529 9.874072 29 C 9.089027 4.958489 11.000638 2.426025 8.664368 30 C 9.999940 5.220287 12.170216 2.803607 9.700671 31 C 11.223487 6.625640 13.440797 4.232593 10.773619 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641714 3.870379 34 H 2.648002 4.605606 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735766 4.895352 6.522057 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143056 39 H 4.692620 7.283769 3.373841 7.427694 4.288523 40 H 5.042613 8.511469 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846250 5.548933 42 H 1.081164 6.942565 5.166384 8.195487 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222860 8.493045 1.081409 45 H 9.018859 2.733370 11.352799 2.164892 9.444857 46 H 7.345023 4.039228 8.860545 2.146571 7.005578 47 H 10.746972 5.073336 13.203911 3.408825 10.792058 48 H 9.408166 5.900113 11.153544 3.409494 8.755222 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076872 7.519646 8.393289 33 H 5.726197 4.945039 6.825802 6.182881 7.027896 34 H 7.074108 6.498774 8.292024 7.805563 8.620821 35 H 6.231097 4.685996 7.171660 5.872420 7.023134 36 H 7.688605 6.364370 8.747757 7.604500 8.716476 37 H 6.514675 5.552917 7.612929 6.804269 7.744575 38 H 6.945530 5.268775 7.798543 6.343957 7.541463 39 H 8.815688 7.029226 9.702188 8.105272 9.391209 40 H 11.151697 10.242960 12.388791 11.574242 12.588354 41 H 11.226538 9.500000 12.161286 10.580468 11.872501 42 H 9.177996 8.508215 10.291310 9.696848 10.532877 43 H 2.922751 4.322025 4.258670 5.322874 5.301758 44 H 9.617031 8.136635 10.323288 8.954044 10.023358 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344778 3.257870 0.000000 34 H 9.981575 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499027 4.713879 4.530876 1.776339 37 H 9.054160 2.476453 4.852336 4.878295 1.774386 38 H 8.708008 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583338 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796714 6.603376 6.120599 5.557135 42 H 11.802734 4.912387 3.586336 2.548796 6.839655 43 H 6.636521 5.146414 4.666350 5.387865 5.922140 44 H 10.998662 6.969316 4.764617 5.189277 7.117450 45 H 4.581838 6.841825 5.922700 7.089272 6.698145 46 H 4.598652 5.572175 4.465146 5.997043 3.825586 47 H 2.674798 8.955084 7.710601 9.129091 8.192159 48 H 2.675887 8.048521 6.678370 8.332632 6.087629 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681566 43 H 6.816083 5.593359 6.664917 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143749 45 H 8.000833 6.729469 7.468073 9.319554 11.188587 46 H 5.531503 4.937820 4.364760 6.013016 9.487890 47 H 9.734439 8.528139 8.826497 10.758997 13.290943 48 H 7.849085 7.215573 6.434491 8.081290 11.917101 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818813 4.166165 9.291842 0.000000 45 H 11.664047 9.217060 2.261049 10.089222 0.000000 46 H 8.481987 7.961257 4.792172 7.392886 4.297025 47 H 13.211953 11.101075 4.708317 11.248224 2.453834 48 H 10.525192 10.105680 6.344596 8.925453 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798610659 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 1634. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1452 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 921. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2405 722. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000474 -0.000002388 -0.000001635 2 9 0.000000327 -0.000001743 -0.000000351 3 9 -0.000000185 0.000001088 0.000000232 4 8 -0.000000185 0.000001063 0.000000470 5 7 -0.000000046 -0.000000934 0.000002668 6 7 -0.000000016 -0.000000212 -0.000001130 7 7 0.000000070 0.000000382 0.000002565 8 7 0.000000270 -0.000001096 0.000004122 9 7 -0.000000311 0.000001790 -0.000000466 10 6 0.000000007 0.000000019 0.000000102 11 6 0.000000105 -0.000000296 -0.000001207 12 6 0.000000214 -0.000001145 0.000001031 13 6 -0.000000046 0.000000355 0.000000207 14 6 -0.000000076 0.000000830 -0.000002117 15 6 0.000000256 -0.000000780 -0.000001322 16 6 0.000000073 -0.000000589 -0.000000036 17 6 -0.000000322 0.000001514 0.000000371 18 6 0.000000141 -0.000000933 -0.000001312 19 6 0.000000069 -0.000000346 -0.000000076 20 6 -0.000000342 0.000001785 0.000000455 21 6 -0.000000090 -0.000000970 0.000002976 22 6 0.000000420 -0.000002161 -0.000001460 23 6 -0.000000175 0.000000837 0.000000216 24 6 0.000000115 -0.000000362 -0.000001092 25 6 -0.000000511 0.000000438 0.000004237 26 6 0.000000373 -0.000001029 -0.000001291 27 6 -0.000000108 0.000000933 -0.000000835 28 6 0.000000145 -0.000000423 -0.000001378 29 6 -0.000000041 0.000001453 -0.000000441 30 6 -0.000000043 0.000000780 -0.000000801 31 6 -0.000000465 0.000001242 -0.000000495 32 1 0.000000227 -0.000001014 -0.000001525 33 1 0.000000206 -0.000001077 0.000001094 34 1 0.000000292 -0.000001864 0.000000786 35 1 -0.000000222 0.000001547 -0.000001852 36 1 -0.000000149 0.000001187 -0.000002110 37 1 0.000000003 0.000000536 -0.000003086 38 1 -0.000000288 0.000001236 0.000001408 39 1 -0.000000409 0.000002241 0.000000601 40 1 0.000000210 -0.000001084 -0.000000259 41 1 -0.000000510 0.000002711 0.000000659 42 1 0.000000377 -0.000002267 0.000002741 43 1 0.000000604 -0.000002894 -0.000001670 44 1 -0.000000282 0.000000882 0.000004719 45 1 0.000000393 -0.000002003 -0.000001630 46 1 -0.000000269 0.000001395 -0.000000529 47 1 0.000000181 -0.000001024 -0.000001347 48 1 -0.000000460 0.000002386 -0.000000207 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004719 RMS 0.000001286 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 0.000000050 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= -2.14D-11 DEPred=-1.32D-12 R= 1.62D+01 Trust test= 1.62D+01 RLast= 1.35D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 ITU= -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 241 240 239 238 237 236 235 234 233 232 RFO step: Lambda=-2.08861950D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23676 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 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2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 -0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 -0.00000 2.10996 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 -0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 0.00000 0.00000 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D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 0.00001 0.00001 -3.13033 D105 3.13762 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00339 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00001 -0.00001 3.13249 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00576 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000309 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.330868D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720583 2.572134 2 9 0 -3.568669 -1.110776 1.745524 3 9 0 -7.012479 -1.111387 -1.421975 4 8 0 -0.870878 0.268609 -1.268142 5 7 0 -2.116371 2.042202 0.709435 6 7 0 1.546300 -1.023605 0.239137 7 7 0 -1.807969 2.736005 -0.408273 8 7 0 -3.470212 3.763720 0.716420 9 7 0 8.641665 0.969557 -1.663915 10 6 0 -1.557700 -0.217220 -0.142855 11 6 0 -0.888940 -1.569580 0.262750 12 6 0 -1.426304 0.804082 1.011936 13 6 0 -3.036610 -0.461814 -0.473749 14 6 0 -0.805622 -2.526578 -0.929567 15 6 0 0.475064 -1.390092 0.874470 16 6 0 -3.968623 -0.892775 0.471576 17 6 0 -3.517897 -0.264009 -1.770259 18 6 0 2.648259 -0.974214 1.063735 19 6 0 -5.305126 -1.117970 0.185339 20 6 0 -4.850771 -0.476852 -2.109089 21 6 0 -3.108913 2.666784 1.363115 22 6 0 2.400801 -1.320535 2.369785 23 6 0 -5.723944 -0.900687 -1.119193 24 6 0 3.942808 -0.566295 0.498535 25 6 0 -2.650064 3.756347 -0.360015 26 6 0 5.123714 -0.597785 1.256062 27 6 0 4.007681 -0.131676 -0.833796 28 6 0 6.332115 -0.203734 0.705783 29 6 0 5.211358 0.264083 -1.395363 30 6 0 6.383506 0.231341 -0.627065 31 6 0 7.628222 0.638195 -1.199041 32 1 0 -1.532968 -2.012613 1.028661 33 1 0 -0.366509 1.026409 1.160722 34 1 0 -1.844480 0.412617 1.939186 35 1 0 -0.148433 -2.116454 -1.697655 36 1 0 -1.795882 -2.689955 -1.362409 37 1 0 -0.407201 -3.492175 -0.607299 38 1 0 -1.058940 1.225529 -1.330623 39 1 0 -2.811905 0.059078 -2.526917 40 1 0 -5.991247 -1.450683 0.954961 41 1 0 -5.211342 -0.319971 -3.119398 42 1 0 -3.524125 2.297231 2.290448 43 1 0 3.083844 -1.358017 3.206310 44 1 0 -2.663315 4.517479 -1.128096 45 1 0 5.106134 -0.939153 2.285825 46 1 0 3.095955 -0.108347 -1.420029 47 1 0 7.239310 -0.232988 1.299824 48 1 0 5.250604 0.600071 -2.426171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436907 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617833 4.273519 6.296611 0.000000 5 N 5.082428 3.622695 6.201605 2.933888 0.000000 6 N 2.562503 5.332889 8.718927 3.128012 4.799533 7 N 5.939312 4.747276 6.551102 2.775889 1.351202 8 N 7.163239 4.982917 6.394298 4.786526 2.190105 9 N 9.353915 12.846957 15.793704 9.546540 11.068817 10 C 3.866019 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392258 3.840714 12 C 3.678916 2.965562 6.387353 2.407070 1.449359 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914630 4.098175 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303884 16 C 5.228887 1.352935 3.591432 3.737841 3.478722 17 C 6.258854 3.616673 3.612679 2.746364 3.664938 18 C 2.538597 6.255691 9.976343 4.400748 5.650310 19 C 6.534262 2.334420 2.344899 4.868036 4.519903 20 C 7.402941 4.111410 2.355364 4.135512 4.665475 21 C 5.965245 3.824601 6.104844 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144295 5.871082 23 C 7.495348 3.591094 1.340295 4.994166 5.001906 24 C 3.980067 7.633722 11.135698 5.195169 6.600181 25 C 7.080892 5.382009 6.622179 4.019268 2.089699 26 C 4.705557 8.721253 12.438764 6.561812 7.725747 27 C 4.975187 8.063039 11.079246 4.914185 6.679171 28 C 6.080283 9.996465 13.543610 7.483488 8.741920 29 C 6.293188 9.425724 12.301008 6.083567 7.828633 30 C 6.768105 10.318733 13.486557 7.282751 8.792802 31 C 8.193122 11.708959 14.746553 8.507412 10.028490 32 H 2.769298 2.339077 6.069832 3.304185 4.108989 33 H 3.283215 3.894019 7.443749 2.593844 2.073045 34 H 3.416216 2.308908 6.350449 3.354936 2.059554 35 H 4.380737 4.956297 6.942714 2.528821 5.192426 36 H 4.784360 3.910988 5.450532 3.101229 5.175767 37 H 3.818523 4.604532 7.068348 3.846454 5.940066 38 H 5.212966 4.606489 6.396416 0.977224 2.438637 39 H 6.468250 4.493885 4.498411 2.322930 3.858824 40 H 6.935520 2.570878 2.609187 5.840919 5.222566 41 H 8.358551 5.195308 2.598399 4.755335 5.460648 42 H 5.871169 3.451585 6.129386 4.880429 2.132231 43 H 2.447698 6.815493 11.109346 6.189221 6.696126 44 H 8.014992 6.383934 7.119390 4.613603 3.130920 45 H 4.437183 8.693306 12.674313 7.057906 7.971076 46 H 4.904181 7.445992 10.158077 3.987596 6.027256 47 H 6.780323 10.852722 14.535930 8.521807 9.646441 48 H 7.116507 9.905029 12.422588 6.238865 8.135360 6 7 8 9 10 6 N 0.000000 7 N 5.079856 0.000000 8 N 6.950661 2.254814 0.000000 9 N 7.611735 10.672011 12.655865 0.000000 10 C 3.229705 2.975672 4.499327 10.380227 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574079 2.427960 3.608926 10.418808 1.547212 13 C 4.671926 3.426353 4.411309 11.825711 1.535088 14 C 3.025943 5.382493 7.026888 10.100171 2.552972 15 C 1.298271 4.886957 6.492455 8.871567 2.557871 16 C 5.521370 4.314001 4.689489 12.924704 2.578071 17 C 5.500978 3.712000 4.733756 12.222436 2.548138 18 C 1.377212 5.982517 7.746247 6.865802 4.440607 19 C 6.852288 5.237901 5.242123 14.222886 3.868109 20 C 6.836346 4.740662 5.279384 13.577044 3.844191 21 C 6.045934 2.198878 1.323639 12.252330 3.604399 22 C 2.314735 6.472006 7.940533 7.775837 4.816678 23 C 7.397069 5.391271 5.495951 14.497078 4.333354 24 C 2.453501 6.693200 8.587745 5.395766 5.548767 25 C 6.388772 1.323839 1.353296 11.703397 4.126700 26 C 3.743441 7.869714 9.652436 4.833095 6.836892 27 C 2.829331 6.498188 8.572990 4.834834 5.608759 28 C 4.877906 8.726062 10.574801 3.510855 7.935335 29 C 4.214543 7.507043 9.595663 3.512381 6.900766 30 C 5.071859 8.568633 10.553598 2.592161 7.968590 31 C 6.466816 9.698856 11.688162 1.163175 9.285926 32 H 3.329170 4.968881 6.100527 10.939216 2.143943 33 H 2.951392 2.731716 4.162121 9.440816 2.159829 34 H 4.055896 3.303034 3.920211 11.101881 2.194045 35 H 2.795998 5.287998 7.172059 9.316138 2.830287 36 H 4.063478 5.509225 6.983898 11.064598 2.767392 37 H 3.259825 6.386861 7.986381 10.144233 3.502097 38 H 3.782860 1.921799 4.055494 9.709704 1.934187 39 H 5.274203 3.558438 4.967592 11.522067 2.707974 40 H 7.583497 6.073432 5.796767 15.061148 4.731064 41 H 7.578958 5.317155 5.866990 13.988822 4.713754 42 H 6.398831 3.228127 2.151990 12.861032 4.013758 43 H 3.358569 7.331852 8.682591 7.747649 5.836287 44 H 7.091812 2.103190 2.149762 11.860751 4.960893 45 H 4.107125 8.280686 9.906248 5.634146 7.129260 46 H 2.447848 5.758685 7.916557 5.654755 4.826959 47 H 5.844698 9.673974 11.445869 3.492343 8.914536 48 H 4.843764 7.645755 9.794753 3.495261 7.227343 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.919999 18 C 3.675298 4.446019 5.911358 4.279296 2.220709 19 C 4.439893 4.407131 2.451755 4.844867 5.827483 20 C 4.745080 4.807137 2.442487 4.685710 6.172532 21 C 4.907735 2.534593 3.628695 6.126382 5.435247 22 C 3.914590 4.583065 6.195847 4.756197 2.439112 23 C 5.072914 5.090939 2.798387 5.183568 6.530078 24 C 4.940441 5.564969 7.047590 5.331957 3.584022 25 C 5.644014 3.477888 4.237362 6.572785 6.146236 26 C 6.171147 6.702803 8.342759 6.607136 4.731100 27 C 5.219854 5.814685 7.061208 5.377045 4.120820 28 C 7.362435 7.829591 9.446212 7.682269 5.978373 29 C 6.582195 7.081330 8.330983 6.648969 5.506442 30 C 7.544770 8.000469 9.446829 7.705919 6.308196 31 C 8.919257 9.322037 10.745916 9.012110 7.718877 32 H 1.094381 2.818763 2.631188 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829852 4.236489 3.124686 35 H 2.165782 4.183822 3.546456 1.090898 2.744481 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737250 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948971 5.461811 7.197637 5.796461 3.499177 44 H 6.491159 4.460857 5.035958 7.287604 6.982771 45 H 6.358552 6.880000 8.610887 6.914298 4.862311 46 H 4.565779 5.215152 6.215203 4.616351 3.711693 47 H 8.302436 8.732197 10.430363 8.657463 6.875670 48 H 7.044975 7.512876 8.580062 6.978082 6.136836 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823298 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768874 4.309855 6.818470 4.531542 4.997271 22 C 6.660010 7.299808 1.373659 8.012125 8.564894 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918210 7.803904 1.470274 9.269667 9.172499 25 C 4.903517 4.348009 7.244136 5.577251 5.081569 26 C 9.130883 9.162285 2.511288 10.496559 10.527546 27 C 8.118170 7.584774 2.481637 9.420180 8.956433 28 C 10.326414 10.156631 3.780551 11.684694 11.534949 29 C 9.439058 8.753246 3.761651 10.724044 10.114585 30 C 10.470780 9.979482 4.273668 11.794269 11.353718 31 C 11.816160 11.197153 5.702635 13.125247 12.561719 32 H 2.738028 3.851170 4.308382 3.967463 4.817868 33 H 4.139253 4.493003 3.619492 5.471716 5.749788 34 H 2.893080 4.125304 4.782721 4.170701 5.120301 35 H 4.560351 3.845791 4.092856 5.579796 4.996955 36 H 3.363652 3.002813 5.346058 4.145052 3.845478 37 H 4.539227 4.631410 4.297478 5.500437 5.576098 38 H 4.025094 2.908345 4.931039 5.081360 4.228722 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698921 4.800972 7.092637 4.389424 5.367630 43 H 7.578424 8.339429 2.219835 8.919569 9.591039 44 H 5.790823 4.899522 7.948310 6.361019 5.539915 45 H 9.254451 9.554138 2.745156 10.622540 10.893528 46 H 7.355390 6.624948 2.668191 8.612474 7.985052 47 H 11.257845 11.186773 4.656491 12.624902 12.563846 48 H 9.778531 8.835353 4.629256 11.008864 10.163566 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072189 8.852159 0.000000 24 C 7.805579 2.539338 9.806883 0.000000 25 C 2.089705 7.664057 5.631435 7.930214 0.000000 26 C 8.856920 3.029357 11.108793 1.403345 9.055484 27 C 7.956363 3.776027 9.766133 1.402929 7.724426 28 C 9.889640 4.412638 12.213306 2.425529 9.874093 29 C 9.088954 4.958486 11.000627 2.426025 8.664283 30 C 9.999912 5.220285 12.170211 2.803607 9.700638 31 C 11.223453 6.625637 13.440791 4.232592 10.773579 32 H 4.948961 4.213326 4.838796 5.688320 6.037981 33 H 3.201965 3.824654 6.133011 4.641703 3.870378 34 H 2.648003 4.605609 5.111624 6.043711 4.137128 35 H 6.404071 4.865814 5.735768 4.895355 6.522057 36 H 6.152007 5.780721 4.323228 6.395749 6.579455 37 H 7.008178 4.632917 5.936801 5.357818 7.591617 38 H 3.679108 5.669679 5.131058 5.619069 3.143055 39 H 4.692621 7.283771 3.373841 7.427691 4.288526 40 H 5.042615 8.511471 2.162420 9.983782 6.325015 41 H 5.782200 9.438060 2.144950 9.846247 5.548938 42 H 1.081164 6.942569 5.166386 8.195475 3.149278 43 H 7.612268 1.080614 9.823251 2.949015 8.470719 44 H 3.135245 8.483091 6.222866 8.493029 1.081409 45 H 9.018934 2.733373 11.352807 2.164891 9.444935 46 H 7.344905 4.039224 8.860527 2.146571 7.005442 47 H 10.747019 5.073337 13.203918 3.408825 10.792108 48 H 9.408056 5.900110 11.153527 3.409494 8.755092 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412611 2.412274 1.403002 1.401887 0.000000 31 C 3.718566 3.719465 2.452976 2.453515 1.428987 32 H 6.809175 6.140477 8.076869 7.519651 8.393290 33 H 5.726224 4.944977 6.825817 6.182823 7.027874 34 H 7.074129 6.498728 8.292037 7.805519 8.620804 35 H 6.231078 4.686030 7.171647 5.872452 7.023143 36 H 7.688588 6.364398 8.747746 7.604527 8.716484 37 H 6.514647 5.552966 7.612910 6.804316 7.744589 38 H 6.945547 5.268727 7.798554 6.343911 7.541446 39 H 8.815693 7.029210 9.702192 8.105257 9.391204 40 H 11.151702 10.242948 12.388794 11.574230 12.588349 41 H 11.226541 9.499991 12.161288 10.580458 11.872497 42 H 9.178027 8.508148 10.291329 9.696780 10.532850 43 H 2.922754 4.322019 4.258670 5.322868 5.301755 44 H 9.617065 8.136549 10.323309 8.953953 10.023322 45 H 1.085013 3.404505 2.130823 3.874273 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344753 3.257870 0.000000 34 H 9.981555 2.609183 1.779648 0.000000 35 H 8.265172 3.059496 4.253876 4.743352 0.000000 36 H 9.995849 2.499027 4.713879 4.530877 1.776340 37 H 9.054177 2.476453 4.852335 4.878295 1.774386 38 H 8.707988 4.034412 2.593435 3.459704 3.483186 39 H 10.540156 4.309259 4.529279 4.583337 3.537612 40 H 13.946077 4.494158 6.149472 4.651480 6.451209 41 H 13.017690 5.796712 6.603376 6.120599 5.557136 42 H 11.802701 4.912389 3.586336 2.548796 6.839655 43 H 6.636517 5.146416 4.666353 5.387867 5.922138 44 H 10.998618 6.969317 4.764617 5.189278 7.117450 45 H 4.581839 6.841816 5.922761 7.089320 6.698106 46 H 4.598652 5.572184 4.465042 5.996968 3.825653 47 H 2.674797 8.955080 7.710636 9.129120 8.192135 48 H 2.675886 8.048529 6.678287 8.332568 6.087679 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421696 0.000000 40 H 4.950463 6.147351 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778151 2.500402 4.299670 42 H 6.418895 7.185358 4.509749 5.359439 4.681568 43 H 6.816083 5.593357 6.664918 8.344933 9.350638 44 H 7.263225 8.337616 3.667693 4.675053 7.143753 45 H 8.000797 6.729409 7.468111 9.319565 11.188598 46 H 5.531554 4.937907 4.364673 6.012990 9.487870 47 H 9.734417 8.528103 8.826522 10.759005 13.290950 48 H 7.849129 7.215644 6.434421 8.081267 11.917082 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483427 7.606897 0.000000 44 H 5.818819 4.166165 9.291843 0.000000 45 H 11.664053 9.217134 2.261061 10.089302 0.000000 46 H 8.481971 7.961149 4.792165 7.392744 4.297024 47 H 13.211959 11.101121 4.708321 11.248276 2.453836 48 H 10.525177 10.105578 6.344588 8.925312 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740324 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802780456 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 1451 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1621. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2405 722. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000497 -0.000002432 -0.000001647 2 9 0.000000333 -0.000001749 -0.000000326 3 9 -0.000000215 0.000001075 0.000000219 4 8 -0.000000178 0.000001185 0.000000447 5 7 0.000000168 -0.000000501 0.000001881 6 7 0.000000184 -0.000000236 -0.000001132 7 7 -0.000000314 0.000000218 0.000003358 8 7 -0.000000388 -0.000000403 0.000004227 9 7 -0.000000275 0.000001806 -0.000000483 10 6 -0.000000068 0.000000110 0.000000235 11 6 0.000000052 -0.000000295 -0.000001246 12 6 0.000000070 -0.000000867 0.000001146 13 6 -0.000000083 0.000000276 0.000000068 14 6 -0.000000087 0.000000781 -0.000002157 15 6 0.000000111 -0.000000760 -0.000001198 16 6 0.000000125 -0.000000559 -0.000000110 17 6 -0.000000267 0.000001510 0.000000473 18 6 0.000000325 -0.000000888 -0.000001159 19 6 0.000000054 -0.000000366 -0.000000065 20 6 -0.000000339 0.000001793 0.000000467 21 6 0.000000442 -0.000001778 0.000003140 22 6 0.000000438 -0.000002102 -0.000001673 23 6 -0.000000121 0.000000868 0.000000209 24 6 0.000000081 -0.000000357 -0.000001077 25 6 0.000000208 -0.000000151 0.000003813 26 6 0.000000093 -0.000001020 -0.000001351 27 6 -0.000000153 0.000000823 -0.000000682 28 6 0.000000041 -0.000000553 -0.000000896 29 6 -0.000000469 0.000001387 -0.000000642 30 6 -0.000000090 0.000000796 -0.000000827 31 6 -0.000000073 0.000001344 -0.000000683 32 1 0.000000270 -0.000001012 -0.000001514 33 1 0.000000100 -0.000001157 0.000001085 34 1 0.000000326 -0.000001856 0.000000773 35 1 -0.000000213 0.000001551 -0.000001865 36 1 -0.000000130 0.000001196 -0.000002095 37 1 0.000000000 0.000000530 -0.000003090 38 1 -0.000000255 0.000001179 0.000001311 39 1 -0.000000441 0.000002232 0.000000622 40 1 0.000000208 -0.000001094 -0.000000236 41 1 -0.000000517 0.000002715 0.000000651 42 1 0.000000246 -0.000002208 0.000002888 43 1 0.000000550 -0.000002898 -0.000001738 44 1 -0.000000382 0.000001029 0.000004705 45 1 0.000000443 -0.000001948 -0.000001664 46 1 -0.000000172 0.000001382 -0.000000544 47 1 0.000000275 -0.000000986 -0.000001313 48 1 -0.000000413 0.000002390 -0.000000306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004705 RMS 0.000001285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000460 RMS 0.000000065 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= -5.00D-12 DEPred=-1.33D-11 R= 3.76D-01 Trust test= 3.76D-01 RLast= 1.50D-04 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 242 241 240 239 238 237 236 235 234 233 RFO step: Lambda=-4.87675103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.34801 0.65199 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23676 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 -0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 -0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 -0.00000 -0.00000 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1.92778 A55 2.14421 0.00000 0.00000 -0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 -0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 -0.00000 0.00000 2.25350 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 0.00000 -0.00000 2.08488 A65 2.07222 0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10103 0.00000 0.00000 0.00000 0.00000 2.10103 A71 2.07227 -0.00000 -0.00000 0.00000 -0.00000 2.07227 A72 2.10996 0.00000 0.00000 -0.00000 0.00000 2.10997 A73 2.07292 0.00000 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D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 -0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 -0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 -0.00000 -0.00000 0.00000 0.00000 -3.09425 D49 0.05352 -0.00000 -0.00000 0.00000 -0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 -0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 -0.00000 0.00000 0.00000 -0.98340 D53 2.16437 0.00000 -0.00000 0.00000 0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 -0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 -0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93531 -0.00000 -0.00001 0.00000 -0.00000 1.93530 D64 -1.23683 -0.00000 -0.00001 0.00000 -0.00001 -1.23683 D65 -2.16755 -0.00000 -0.00001 0.00000 -0.00000 -2.16755 D66 0.94350 -0.00000 -0.00001 0.00000 -0.00000 0.94350 D67 -0.10283 -0.00000 -0.00001 0.00000 -0.00000 -0.10284 D68 3.00822 -0.00000 -0.00001 0.00000 -0.00000 3.00821 D69 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 -0.00000 -0.00000 -0.00000 -0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 0.00000 0.00000 0.00000 0.00000 3.14007 D74 0.00704 0.00000 0.00000 0.00000 0.00000 0.00704 D75 0.00424 0.00000 -0.00000 0.00000 -0.00000 0.00424 D76 -3.12878 -0.00000 -0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 -0.00000 -0.00000 0.00000 -0.00000 -3.13857 D78 0.00310 -0.00000 -0.00000 0.00000 -0.00000 0.00310 D79 0.00216 -0.00000 -0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 -0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 -0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13212 0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D86 -3.13583 -0.00000 -0.00001 -0.00000 -0.00001 -3.13584 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 -0.00000 -0.00000 -0.00000 0.00166 D89 -3.05090 -0.00000 -0.00005 -0.00000 -0.00005 -3.05095 D90 0.09129 -0.00000 -0.00005 -0.00000 -0.00005 0.09125 D91 0.09495 -0.00000 -0.00005 -0.00000 -0.00005 0.09490 D92 -3.04604 -0.00000 -0.00005 -0.00000 -0.00005 -3.04609 D93 -3.14155 0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 -0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13678 -0.00000 -0.00000 -0.00000 -0.00000 -3.13678 D102 0.01186 -0.00000 -0.00001 -0.00000 -0.00001 0.01185 D103 0.00421 0.00000 -0.00000 0.00000 -0.00000 0.00421 D104 -3.13033 -0.00000 -0.00001 0.00000 -0.00001 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 -0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 -0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D111 3.13249 -0.00000 0.00000 -0.00000 0.00000 3.13250 D112 -0.00576 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000198 0.000006 NO RMS Displacement 0.000030 0.000004 NO Predicted change in Energy=-2.546556D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720584 2.572127 2 9 0 -3.568668 -1.110785 1.745519 3 9 0 -7.012477 -1.111384 -1.421981 4 8 0 -0.870878 0.268621 -1.268139 5 7 0 -2.116377 2.042200 0.709449 6 7 0 1.546303 -1.023604 0.239133 7 7 0 -1.807977 2.736010 -0.408255 8 7 0 -3.470224 3.763713 0.716443 9 7 0 8.641674 0.969534 -1.663920 10 6 0 -1.557700 -0.217216 -0.142854 11 6 0 -0.888938 -1.569577 0.262743 12 6 0 -1.426307 0.804080 1.011942 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805619 -2.526568 -0.929580 15 6 0 0.475066 -1.390090 0.874464 16 6 0 -3.968622 -0.892778 0.471572 17 6 0 -3.517897 -0.263999 -1.770260 18 6 0 2.648260 -0.974212 1.063732 19 6 0 -5.305125 -1.117973 0.185334 20 6 0 -4.850771 -0.476842 -2.109091 21 6 0 -3.108921 2.666775 1.363133 22 6 0 2.400800 -1.320535 2.369781 23 6 0 -5.723944 -0.900684 -1.119198 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650076 3.756349 -0.359992 26 6 0 5.123707 -0.597733 1.256077 27 6 0 4.007694 -0.131731 -0.833815 28 6 0 6.332109 -0.203688 0.705798 29 6 0 5.211373 0.264022 -1.395383 30 6 0 6.383512 0.231330 -0.627069 31 6 0 7.628229 0.638177 -1.199046 32 1 0 -1.532965 -2.012615 1.028651 33 1 0 -0.366512 1.026408 1.160729 34 1 0 -1.844481 0.412609 1.939191 35 1 0 -0.148430 -2.116439 -1.697666 36 1 0 -1.795879 -2.689943 -1.362423 37 1 0 -0.407197 -3.492166 -0.607317 38 1 0 -1.058944 1.225540 -1.330615 39 1 0 -2.811906 0.059094 -2.526915 40 1 0 -5.991246 -1.450691 0.954953 41 1 0 -5.211342 -0.319955 -3.119399 42 1 0 -3.524131 2.297216 2.290463 43 1 0 3.083842 -1.358023 3.206307 44 1 0 -2.663329 4.517485 -1.128069 45 1 0 5.106118 -0.939053 2.285857 46 1 0 3.095976 -0.108440 -1.420062 47 1 0 7.239297 -0.232903 1.299853 48 1 0 5.250627 0.599966 -2.426205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082423 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128015 4.799539 7 N 5.939307 4.747274 6.551099 2.775889 1.351201 8 N 7.163234 4.982913 6.394293 4.786526 2.190105 9 N 9.353916 12.846962 15.793707 9.546547 11.068836 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976343 4.400749 5.650312 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965239 3.824598 6.104842 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144294 5.871080 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633724 11.135700 5.195172 6.600188 25 C 7.080887 5.382005 6.622174 4.019268 2.089699 26 C 4.705557 8.721247 12.438762 6.561805 7.725727 27 C 4.975188 8.063050 11.079252 4.914203 6.679213 28 C 6.080283 9.996461 13.543608 7.483484 8.741907 29 C 6.293189 9.425735 12.301014 6.083583 7.828675 30 C 6.768106 10.318737 13.486559 7.282756 8.792817 31 C 8.193123 11.708964 14.746557 8.507418 10.028508 32 H 2.769298 2.339077 6.069832 3.304185 4.108988 33 H 3.283210 3.894018 7.443749 2.593844 2.073045 34 H 3.416211 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942714 2.528821 5.192427 36 H 4.784361 3.910988 5.450531 3.101229 5.175766 37 H 3.818527 4.604532 7.068347 3.846454 5.940066 38 H 5.212964 4.606488 6.396414 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871162 3.451583 6.129385 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189220 6.696125 44 H 8.014988 6.383930 7.119384 4.613604 3.130920 45 H 4.437183 8.693294 12.674309 7.057892 7.971033 46 H 4.904183 7.446011 10.158087 3.987629 6.027328 47 H 6.780323 10.852714 14.535926 8.521798 9.646414 48 H 7.116508 9.905045 12.422597 6.238889 8.135423 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672035 12.655893 0.000000 10 C 3.229707 2.975671 4.499326 10.380233 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574083 2.427960 3.608926 10.418822 1.547212 13 C 4.671927 3.426351 4.411307 11.825716 1.535088 14 C 3.025942 5.382493 7.026888 10.100164 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521371 4.313999 4.689486 12.924709 2.578071 17 C 5.500979 3.711999 4.733754 12.222441 2.548138 18 C 1.377212 5.982520 7.746251 6.865802 4.440608 19 C 6.852289 5.237899 5.242118 14.222891 3.868109 20 C 6.836348 4.740659 5.279381 13.577048 3.844191 21 C 6.045939 2.198878 1.323639 12.252353 3.604399 22 C 2.314735 6.472005 7.940531 7.775838 4.816677 23 C 7.397070 5.391268 5.495947 14.497082 4.333354 24 C 2.453501 6.693208 8.587755 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703426 4.126699 26 C 3.743443 7.869694 9.652413 4.833095 6.836885 27 C 2.829329 6.498236 8.573042 4.834834 5.608774 28 C 4.877907 8.726050 10.574787 3.510855 7.935331 29 C 4.214542 7.507091 9.595717 3.512382 6.900780 30 C 5.071859 8.568652 10.553619 2.592161 7.968595 31 C 6.466815 9.698878 11.688188 1.163175 9.285932 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951398 2.731716 4.162122 9.440831 2.159829 34 H 4.055899 3.303034 3.920211 11.101893 2.194045 35 H 2.795997 5.287999 7.172059 9.316131 2.830288 36 H 4.063477 5.509224 6.983896 11.064591 2.767392 37 H 3.259822 6.386861 7.986380 10.144222 3.502097 38 H 3.782865 1.921800 4.055495 9.709718 1.934187 39 H 5.274205 3.558437 4.967591 11.522072 2.707974 40 H 7.583497 6.073429 5.796762 15.061152 4.731064 41 H 7.578959 5.317153 5.866986 13.988826 4.713754 42 H 6.398835 3.228127 2.151989 12.861053 4.013758 43 H 3.358569 7.331852 8.682591 7.747652 5.836286 44 H 7.091819 2.103190 2.149762 11.860783 4.960892 45 H 4.107130 8.280642 9.906196 5.634145 7.129247 46 H 2.447844 5.758767 7.916641 5.654755 4.826986 47 H 5.844700 9.673946 11.445835 3.492344 8.914528 48 H 4.843762 7.645829 9.794835 3.495262 7.227365 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446021 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807137 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564974 7.047593 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702788 8.342755 6.607148 4.731102 27 C 5.219851 5.814717 7.061220 5.377025 4.120819 28 C 7.362436 7.829581 9.446209 7.682278 5.978374 29 C 6.582192 7.081361 8.330994 6.648951 5.506441 30 C 7.544770 8.000479 9.446833 7.705914 6.308196 31 C 8.919256 9.322050 10.745921 9.012104 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124686 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621361 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620930 43 H 4.948970 5.461810 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358557 6.879967 8.610878 6.914323 4.862315 46 H 4.565774 5.215206 6.215222 4.616314 3.711690 47 H 8.302439 8.732177 10.430356 8.657478 6.875671 48 H 7.044971 7.512920 8.580079 6.978053 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309854 6.818473 4.531539 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172501 25 C 4.903513 4.348006 7.244140 5.577246 5.081565 26 C 9.130879 9.162282 2.511288 10.496556 10.527543 27 C 8.118180 7.584784 2.481637 9.420188 8.956441 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439068 8.753256 3.761651 10.724053 10.114593 30 C 10.470784 9.979486 4.273669 11.794272 11.353722 31 C 11.816164 11.197157 5.702635 13.125251 12.561723 32 H 2.738028 3.851170 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619495 5.471716 5.749788 34 H 2.893081 4.125305 4.782722 4.170702 5.120301 35 H 4.560351 3.845791 4.092857 5.579796 4.996955 36 H 3.363651 3.002812 5.346058 4.145051 3.845477 37 H 4.539226 4.631410 4.297478 5.500436 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800972 7.092639 4.389423 5.367630 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790819 4.899518 7.948315 6.361014 5.539910 45 H 9.254441 9.554131 2.745158 10.622532 10.893523 46 H 7.355407 6.624964 2.668191 8.612488 7.985065 47 H 11.257839 11.186768 4.656491 12.624897 12.563842 48 H 9.778546 8.835367 4.629256 11.008877 10.163578 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805587 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930224 0.000000 26 C 8.856898 3.029356 11.108790 1.403345 9.055463 27 C 7.956408 3.776029 9.766141 1.402929 7.724479 28 C 9.889626 4.412638 12.213305 2.425529 9.874079 29 C 9.089000 4.958488 11.000634 2.426025 8.664338 30 C 9.999929 5.220286 12.170214 2.803607 9.700660 31 C 11.223473 6.625639 13.440795 4.232593 10.773604 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641709 3.870379 34 H 2.648003 4.605606 5.111624 6.043715 4.137127 35 H 6.404071 4.865815 5.735768 4.895353 6.522058 36 H 6.152005 5.780722 4.323228 6.395748 6.579452 37 H 7.008177 4.632919 5.936800 5.357815 7.591617 38 H 3.679109 5.669679 5.131057 5.619075 3.143056 39 H 4.692621 7.283770 3.373841 7.427694 4.288524 40 H 5.042612 8.511469 2.162420 9.983784 6.325011 41 H 5.782199 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942566 5.166385 8.195481 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470720 44 H 3.135245 8.483091 6.222860 8.493040 1.081409 45 H 9.018885 2.733371 11.352801 2.164892 9.444885 46 H 7.344980 4.039227 8.860539 2.146571 7.005530 47 H 10.746988 5.073336 13.203913 3.408825 10.792076 48 H 9.408126 5.900112 11.153539 3.409494 8.755176 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726205 4.945015 6.825806 6.182859 7.027887 34 H 7.074113 6.498756 8.292027 7.805545 8.620813 35 H 6.231091 4.686008 7.171655 5.872432 7.023138 36 H 7.688599 6.364381 8.747753 7.604510 8.716480 37 H 6.514666 5.552935 7.612923 6.804287 7.744581 38 H 6.945537 5.268759 7.798547 6.343941 7.541458 39 H 8.815690 7.029221 9.702190 8.105267 9.391208 40 H 11.151698 10.242956 12.388792 11.574238 12.588352 41 H 11.226540 9.499998 12.161288 10.580465 11.872500 42 H 9.178005 8.508190 10.291314 9.696822 10.532866 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617044 8.136605 10.323296 8.954012 10.023346 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409531 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344767 3.257870 0.000000 34 H 9.981566 2.609182 1.779648 0.000000 35 H 8.265165 3.059497 4.253877 4.743353 0.000000 36 H 9.995844 2.499027 4.713879 4.530877 1.776339 37 H 9.054167 2.476453 4.852336 4.878295 1.774386 38 H 8.708001 4.034412 2.593437 3.459705 3.483186 39 H 10.540160 4.309259 4.529279 4.583338 3.537612 40 H 13.946081 4.494158 6.149471 4.651480 6.451209 41 H 13.017694 5.796713 6.603376 6.120599 5.557136 42 H 11.802720 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666352 5.387865 5.922139 44 H 10.998647 6.969315 4.764617 5.189277 7.117450 45 H 4.581838 6.841822 5.922721 7.089287 6.698131 46 H 4.598652 5.572178 4.465107 5.997015 3.825611 47 H 2.674798 8.955082 7.710612 9.129100 8.192151 48 H 2.675887 8.048524 6.678338 8.332608 6.087647 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153657 4.698822 2.421695 0.000000 40 H 4.950462 6.147350 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359440 4.681566 43 H 6.816083 5.593358 6.664919 8.344932 9.350636 44 H 7.263223 8.337615 3.667693 4.675050 7.143748 45 H 8.000820 6.729449 7.468087 9.319558 11.188590 46 H 5.531521 4.937852 4.364730 6.013007 9.487883 47 H 9.734432 8.528127 8.826507 10.759000 13.290945 48 H 7.849101 7.215599 6.434466 8.081282 11.917094 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818814 4.166165 9.291844 0.000000 45 H 11.664050 9.217085 2.261053 10.089251 0.000000 46 H 8.481982 7.961218 4.792169 7.392836 4.297024 47 H 13.211956 11.101089 4.708318 11.248243 2.453834 48 H 10.525188 10.105642 6.344594 8.925403 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800444479 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1019. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2493 1016. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1019. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000477 -0.000002378 -0.000001611 2 9 0.000000319 -0.000001744 -0.000000367 3 9 -0.000000230 0.000001081 0.000000219 4 8 -0.000000222 0.000001149 0.000000488 5 7 0.000000114 -0.000000736 0.000002267 6 7 0.000000065 -0.000000199 -0.000001086 7 7 -0.000000210 0.000000264 0.000003023 8 7 -0.000000027 -0.000000704 0.000004099 9 7 -0.000000337 0.000001780 -0.000000455 10 6 -0.000000033 0.000000072 0.000000151 11 6 0.000000083 -0.000000282 -0.000001204 12 6 0.000000137 -0.000000966 0.000001068 13 6 -0.000000089 0.000000310 0.000000168 14 6 -0.000000085 0.000000817 -0.000002115 15 6 0.000000210 -0.000000811 -0.000001341 16 6 0.000000161 -0.000000564 -0.000000096 17 6 -0.000000271 0.000001512 0.000000456 18 6 0.000000224 -0.000000913 -0.000001266 19 6 0.000000059 -0.000000356 -0.000000057 20 6 -0.000000322 0.000001795 0.000000435 21 6 0.000000215 -0.000001455 0.000003061 22 6 0.000000443 -0.000002144 -0.000001581 23 6 -0.000000155 0.000000841 0.000000223 24 6 0.000000060 -0.000000367 -0.000001112 25 6 -0.000000160 0.000000231 0.000004003 26 6 0.000000219 -0.000001029 -0.000001334 27 6 -0.000000147 0.000000871 -0.000000695 28 6 0.000000124 -0.000000503 -0.000001113 29 6 -0.000000325 0.000001431 -0.000000574 30 6 -0.000000172 0.000000730 -0.000000725 31 6 -0.000000045 0.000001380 -0.000000689 32 1 0.000000242 -0.000001018 -0.000001533 33 1 0.000000145 -0.000001113 0.000001095 34 1 0.000000319 -0.000001869 0.000000769 35 1 -0.000000215 0.000001550 -0.000001861 36 1 -0.000000144 0.000001187 -0.000002110 37 1 0.000000009 0.000000525 -0.000003089 38 1 -0.000000257 0.000001161 0.000001389 39 1 -0.000000432 0.000002234 0.000000608 40 1 0.000000203 -0.000001088 -0.000000250 41 1 -0.000000516 0.000002712 0.000000657 42 1 0.000000298 -0.000002255 0.000002835 43 1 0.000000584 -0.000002897 -0.000001688 44 1 -0.000000332 0.000000950 0.000004717 45 1 0.000000417 -0.000001986 -0.000001639 46 1 -0.000000223 0.000001395 -0.000000534 47 1 0.000000239 -0.000001004 -0.000001345 48 1 -0.000000417 0.000002400 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004717 RMS 0.000001282 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 0.000000018 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= 2.32D-11 DEPred=-2.55D-11 R=-9.11D-01 Trust test=-9.11D-01 RLast= 9.81D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 243 242 241 240 239 238 237 236 235 234 RFO step: Lambda=-2.25583048D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.88033 0.11967 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 -0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 -0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 -0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 -0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 -0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 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0.00000 1.92778 A55 2.14421 0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 -0.00000 0.00000 -0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 0.00000 2.10656 A59 2.25350 -0.00000 -0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 -0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 -0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 -0.00000 0.00000 -0.00000 2.00281 A67 2.12278 0.00000 -0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 -0.00000 0.00000 0.00000 2.10986 A70 2.10103 -0.00000 -0.00000 0.00000 -0.00000 2.10103 A71 2.07227 -0.00000 0.00000 -0.00000 0.00000 2.07227 A72 2.10997 0.00000 -0.00000 0.00000 0.00000 2.10997 A73 2.07292 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-3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000023 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-4.963546D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720583 2.572129 2 9 0 -3.568668 -1.110785 1.745519 3 9 0 -7.012477 -1.111385 -1.421982 4 8 0 -0.870878 0.268621 -1.268138 5 7 0 -2.116377 2.042201 0.709448 6 7 0 1.546302 -1.023603 0.239134 7 7 0 -1.807977 2.736010 -0.408257 8 7 0 -3.470224 3.763714 0.716441 9 7 0 8.641673 0.969535 -1.663921 10 6 0 -1.557700 -0.217216 -0.142854 11 6 0 -0.888938 -1.569576 0.262744 12 6 0 -1.426308 0.804081 1.011942 13 6 0 -3.036610 -0.461811 -0.473750 14 6 0 -0.805619 -2.526568 -0.929578 15 6 0 0.475066 -1.390090 0.874465 16 6 0 -3.968622 -0.892778 0.471572 17 6 0 -3.517897 -0.264000 -1.770260 18 6 0 2.648260 -0.974212 1.063732 19 6 0 -5.305125 -1.117974 0.185333 20 6 0 -4.850770 -0.476843 -2.109091 21 6 0 -3.108921 2.666776 1.363131 22 6 0 2.400801 -1.320534 2.369781 23 6 0 -5.723943 -0.900685 -1.119198 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650076 3.756348 -0.359994 26 6 0 5.123708 -0.597740 1.256075 27 6 0 4.007693 -0.131725 -0.833813 28 6 0 6.332110 -0.203695 0.705795 29 6 0 5.211371 0.264028 -1.395381 30 6 0 6.383512 0.231330 -0.627069 31 6 0 7.628229 0.638178 -1.199046 32 1 0 -1.532965 -2.012614 1.028653 33 1 0 -0.366513 1.026409 1.160730 34 1 0 -1.844482 0.412610 1.939191 35 1 0 -0.148431 -2.116440 -1.697664 36 1 0 -1.795879 -2.689944 -1.362421 37 1 0 -0.407197 -3.492167 -0.607315 38 1 0 -1.058944 1.225540 -1.330615 39 1 0 -2.811905 0.059093 -2.526915 40 1 0 -5.991246 -1.450692 0.954953 41 1 0 -5.211341 -0.319957 -3.119400 42 1 0 -3.524132 2.297218 2.290462 43 1 0 3.083843 -1.358021 3.206307 44 1 0 -2.663328 4.517484 -1.128071 45 1 0 5.106120 -0.939065 2.285853 46 1 0 3.095974 -0.108429 -1.420058 47 1 0 7.239299 -0.232914 1.299849 48 1 0 5.250625 0.599978 -2.426202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082423 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799539 7 N 5.939307 4.747275 6.551100 2.775889 1.351201 8 N 7.163235 4.982914 6.394294 4.786526 2.190105 9 N 9.353916 12.846963 15.793707 9.546547 11.068836 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678912 2.965562 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976343 4.400749 5.650313 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965240 3.824599 6.104843 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144293 5.871081 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135700 5.195171 6.600188 25 C 7.080887 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721249 12.438762 6.561806 7.725731 27 C 4.975188 8.063049 11.079251 4.914201 6.679209 28 C 6.080283 9.996462 13.543609 7.483484 8.741910 29 C 6.293189 9.425734 12.301013 6.083582 7.828671 30 C 6.768106 10.318737 13.486559 7.282756 8.792817 31 C 8.193123 11.708964 14.746556 8.507418 10.028508 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283210 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942713 2.528821 5.192426 36 H 4.784361 3.910986 5.450530 3.101229 5.175766 37 H 3.818526 4.604531 7.068347 3.846454 5.940066 38 H 5.212964 4.606488 6.396415 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935519 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871163 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189220 6.696126 44 H 8.014988 6.383931 7.119385 4.613603 3.130920 45 H 4.437183 8.693297 12.674309 7.057894 7.971039 46 H 4.904183 7.446009 10.158085 3.987625 6.027321 47 H 6.780323 10.852715 14.535927 8.521799 9.646419 48 H 7.116508 9.905044 12.422595 6.238886 8.135418 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672034 12.655893 0.000000 10 C 3.229707 2.975671 4.499326 10.380233 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574083 2.427959 3.608926 10.418822 1.547212 13 C 4.671927 3.426352 4.411308 11.825716 1.535088 14 C 3.025942 5.382492 7.026888 10.100165 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521371 4.313999 4.689486 12.924709 2.578071 17 C 5.500979 3.711999 4.733754 12.222440 2.548138 18 C 1.377212 5.982520 7.746251 6.865802 4.440608 19 C 6.852289 5.237899 5.242119 14.222891 3.868109 20 C 6.836347 4.740660 5.279381 13.577047 3.844191 21 C 6.045939 2.198878 1.323639 12.252353 3.604398 22 C 2.314735 6.472005 7.940532 7.775838 4.816677 23 C 7.397070 5.391269 5.495947 14.497082 4.333354 24 C 2.453501 6.693208 8.587755 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703424 4.126699 26 C 3.743442 7.869698 9.652417 4.833095 6.836886 27 C 2.829329 6.498232 8.573038 4.834835 5.608773 28 C 4.877907 8.726052 10.574791 3.510855 7.935332 29 C 4.214542 7.507087 9.595712 3.512382 6.900779 30 C 5.071859 8.568651 10.553619 2.592162 7.968595 31 C 6.466816 9.698877 11.688188 1.163175 9.285932 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951398 2.731716 4.162122 9.440831 2.159829 34 H 4.055900 3.303034 3.920211 11.101894 2.194045 35 H 2.795997 5.287999 7.172059 9.316131 2.830288 36 H 4.063477 5.509224 6.983896 11.064592 2.767392 37 H 3.259822 6.386861 7.986380 10.144222 3.502097 38 H 3.782865 1.921800 4.055495 9.709717 1.934187 39 H 5.274204 3.558437 4.967591 11.522071 2.707974 40 H 7.583497 6.073430 5.796763 15.061152 4.731064 41 H 7.578959 5.317153 5.866987 13.988825 4.713754 42 H 6.398836 3.228127 2.151990 12.861053 4.013758 43 H 3.358569 7.331853 8.682592 7.747652 5.836286 44 H 7.091818 2.103190 2.149762 11.860782 4.960892 45 H 4.107129 8.280648 9.906204 5.634146 7.129248 46 H 2.447844 5.758759 7.916633 5.654755 4.826983 47 H 5.844699 9.673951 11.445841 3.492344 8.914529 48 H 4.843762 7.645822 9.794827 3.495262 7.227363 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807137 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583064 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564974 7.047592 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171149 6.702791 8.342755 6.607146 4.731101 27 C 5.219852 5.814715 7.061219 5.377027 4.120819 28 C 7.362436 7.829584 9.446210 7.682276 5.978374 29 C 6.582193 7.081359 8.330993 6.648953 5.506441 30 C 7.544770 8.000480 9.446833 7.705914 6.308196 31 C 8.919257 9.322050 10.745921 9.012104 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829852 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948971 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358556 6.879972 8.610879 6.914320 4.862315 46 H 4.565774 5.215201 6.215220 4.616318 3.711691 47 H 8.302439 8.732181 10.430357 8.657476 6.875671 48 H 7.044972 7.512917 8.580077 6.978056 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768872 4.309854 6.818473 4.531540 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172500 25 C 4.903514 4.348006 7.244140 5.577247 5.081565 26 C 9.130880 9.162282 2.511288 10.496556 10.527544 27 C 8.118179 7.584782 2.481637 9.420187 8.956439 28 C 10.326412 10.156629 3.780551 11.684692 11.534947 29 C 9.439067 8.753254 3.761651 10.724052 10.114591 30 C 10.470784 9.979485 4.273669 11.794272 11.353721 31 C 11.816165 11.197157 5.702636 13.125251 12.561722 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845791 4.092856 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092640 4.389423 5.367630 43 H 7.578423 8.339428 2.219835 8.919568 9.591039 44 H 5.790819 4.899518 7.948315 6.361014 5.539910 45 H 9.254443 9.554131 2.745157 10.622534 10.893523 46 H 7.355405 6.624962 2.668191 8.612487 7.985063 47 H 11.257840 11.186768 4.656491 12.624898 12.563842 48 H 9.778544 8.835365 4.629256 11.008875 10.163576 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805587 2.539338 9.806885 0.000000 25 C 2.089705 7.664057 5.631431 7.930224 0.000000 26 C 8.856902 3.029356 11.108791 1.403345 9.055467 27 C 7.956404 3.776028 9.766140 1.402929 7.724474 28 C 9.889629 4.412638 12.213305 2.425529 9.874083 29 C 9.088996 4.958487 11.000633 2.426025 8.664333 30 C 9.999929 5.220286 12.170214 2.803607 9.700659 31 C 11.223473 6.625639 13.440795 4.232593 10.773604 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824653 6.133011 4.641710 3.870379 34 H 2.648003 4.605608 5.111624 6.043716 4.137127 35 H 6.404071 4.865815 5.735767 4.895353 6.522057 36 H 6.152005 5.780721 4.323227 6.395748 6.579453 37 H 7.008177 4.632919 5.936800 5.357815 7.591617 38 H 3.679109 5.669679 5.131057 5.619075 3.143055 39 H 4.692621 7.283770 3.373841 7.427693 4.288524 40 H 5.042613 8.511470 2.162420 9.983784 6.325012 41 H 5.782199 9.438060 2.144950 9.846248 5.548934 42 H 1.081164 6.942568 5.166385 8.195482 3.149278 43 H 7.612268 1.080614 9.823250 2.949015 8.470720 44 H 3.135245 8.483091 6.222861 8.493039 1.081409 45 H 9.018892 2.733371 11.352802 2.164892 9.444892 46 H 7.344973 4.039226 8.860537 2.146571 7.005520 47 H 10.746994 5.073336 13.203914 3.408825 10.792081 48 H 9.408119 5.900112 11.153537 3.409494 8.755167 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140474 8.076870 7.519648 8.393289 33 H 5.726209 4.945012 6.825809 6.182857 7.027887 34 H 7.074117 6.498754 8.292030 7.805544 8.620814 35 H 6.231089 4.686011 7.171654 5.872434 7.023138 36 H 7.688597 6.364382 8.747752 7.604512 8.716480 37 H 6.514663 5.552938 7.612921 6.804289 7.744581 38 H 6.945538 5.268756 7.798549 6.343938 7.541457 39 H 8.815690 7.029219 9.702190 8.105265 9.391207 40 H 11.151699 10.242955 12.388793 11.574237 12.588352 41 H 11.226539 9.499996 12.161287 10.580464 11.872499 42 H 9.178010 8.508186 10.291318 9.696819 10.532866 43 H 2.922752 4.322022 4.258670 5.322871 5.301757 44 H 9.617048 8.136600 10.323299 8.954006 10.023344 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344768 3.257870 0.000000 34 H 9.981567 2.609182 1.779648 0.000000 35 H 8.265166 3.059497 4.253877 4.743353 0.000000 36 H 9.995844 2.499027 4.713879 4.530877 1.776339 37 H 9.054168 2.476453 4.852336 4.878295 1.774386 38 H 8.708000 4.034412 2.593437 3.459705 3.483186 39 H 10.540160 4.309260 4.529279 4.583338 3.537612 40 H 13.946081 4.494158 6.149471 4.651480 6.451208 41 H 13.017693 5.796713 6.603376 6.120599 5.557135 42 H 11.802721 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666353 5.387867 5.922139 44 H 10.998645 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841821 5.922727 7.089293 6.698128 46 H 4.598652 5.572179 4.465101 5.997011 3.825615 47 H 2.674798 8.955082 7.710617 9.129104 8.192148 48 H 2.675887 8.048524 6.678335 8.332605 6.087651 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359440 4.681566 43 H 6.816083 5.593357 6.664918 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143749 45 H 8.000817 6.729443 7.468090 9.319559 11.188592 46 H 5.531525 4.937857 4.364723 6.013005 9.487882 47 H 9.734429 8.528123 8.826509 10.759000 13.290946 48 H 7.849104 7.215604 6.434461 8.081280 11.917093 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818814 4.166165 9.291845 0.000000 45 H 11.664050 9.217093 2.261054 10.089258 0.000000 46 H 8.481980 7.961211 4.792169 7.392826 4.297024 47 H 13.211956 11.101095 4.708319 11.248249 2.453835 48 H 10.525186 10.105636 6.344593 8.925394 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800267956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3314. Iteration 1 A*A^-1 deviation from orthogonality is 4.72D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 3314. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000455 -0.000002387 -0.000001637 2 9 0.000000317 -0.000001746 -0.000000376 3 9 -0.000000225 0.000001082 0.000000223 4 8 -0.000000212 0.000001109 0.000000479 5 7 0.000000058 -0.000000853 0.000002455 6 7 -0.000000037 -0.000000223 -0.000001094 7 7 -0.000000073 0.000000299 0.000002835 8 7 0.000000142 -0.000000881 0.000004063 9 7 -0.000000292 0.000001786 -0.000000474 10 6 -0.000000026 0.000000032 0.000000131 11 6 0.000000102 -0.000000282 -0.000001179 12 6 0.000000162 -0.000001041 0.000001047 13 6 -0.000000095 0.000000330 0.000000171 14 6 -0.000000077 0.000000827 -0.000002121 15 6 0.000000257 -0.000000794 -0.000001360 16 6 0.000000149 -0.000000561 -0.000000073 17 6 -0.000000262 0.000001511 0.000000459 18 6 0.000000154 -0.000000916 -0.000001312 19 6 0.000000083 -0.000000358 -0.000000036 20 6 -0.000000323 0.000001800 0.000000424 21 6 0.000000082 -0.000001237 0.000003015 22 6 0.000000436 -0.000002166 -0.000001477 23 6 -0.000000177 0.000000838 0.000000218 24 6 0.000000066 -0.000000358 -0.000001124 25 6 -0.000000389 0.000000381 0.000004144 26 6 0.000000402 -0.000000978 -0.000001293 27 6 -0.000000067 0.000000906 -0.000000854 28 6 0.000000171 -0.000000362 -0.000001424 29 6 -0.000000009 0.000001405 -0.000000423 30 6 -0.000000045 0.000000773 -0.000000793 31 6 -0.000000559 0.000001220 -0.000000456 32 1 0.000000244 -0.000001015 -0.000001537 33 1 0.000000176 -0.000001095 0.000001095 34 1 0.000000312 -0.000001862 0.000000768 35 1 -0.000000222 0.000001545 -0.000001852 36 1 -0.000000143 0.000001186 -0.000002111 37 1 0.000000005 0.000000532 -0.000003089 38 1 -0.000000271 0.000001193 0.000001399 39 1 -0.000000425 0.000002240 0.000000600 40 1 0.000000201 -0.000001089 -0.000000257 41 1 -0.000000520 0.000002714 0.000000654 42 1 0.000000335 -0.000002257 0.000002789 43 1 0.000000611 -0.000002897 -0.000001660 44 1 -0.000000304 0.000000906 0.000004727 45 1 0.000000387 -0.000001976 -0.000001598 46 1 -0.000000257 0.000001364 -0.000000536 47 1 0.000000155 -0.000000992 -0.000001346 48 1 -0.000000452 0.000002348 -0.000000204 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004727 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000370 RMS 0.000000052 Search for a local minimum. Step number 244 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 244 Trust test= 0.00D+00 RLast= 1.20D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 244 243 242 241 240 239 238 237 236 235 RFO step: Lambda=-4.09449847D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.11848 0.88152 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000003 0.000004 YES Predicted change in Energy=-3.169742D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720584 2.572128 2 9 0 -3.568668 -1.110786 1.745519 3 9 0 -7.012477 -1.111384 -1.421981 4 8 0 -0.870878 0.268621 -1.268138 5 7 0 -2.116377 2.042200 0.709449 6 7 0 1.546302 -1.023603 0.239133 7 7 0 -1.807977 2.736010 -0.408255 8 7 0 -3.470224 3.763714 0.716443 9 7 0 8.641673 0.969535 -1.663921 10 6 0 -1.557700 -0.217216 -0.142854 11 6 0 -0.888938 -1.569577 0.262743 12 6 0 -1.426307 0.804080 1.011943 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805619 -2.526568 -0.929579 15 6 0 0.475066 -1.390090 0.874464 16 6 0 -3.968622 -0.892778 0.471571 17 6 0 -3.517897 -0.263999 -1.770260 18 6 0 2.648260 -0.974213 1.063732 19 6 0 -5.305125 -1.117973 0.185333 20 6 0 -4.850770 -0.476842 -2.109091 21 6 0 -3.108921 2.666776 1.363132 22 6 0 2.400800 -1.320535 2.369781 23 6 0 -5.723943 -0.900684 -1.119198 24 6 0 3.942810 -0.566295 0.498534 25 6 0 -2.650075 3.756349 -0.359992 26 6 0 5.123707 -0.597734 1.256077 27 6 0 4.007694 -0.131730 -0.833815 28 6 0 6.332109 -0.203689 0.705797 29 6 0 5.211372 0.264023 -1.395383 30 6 0 6.383512 0.231330 -0.627069 31 6 0 7.628229 0.638178 -1.199046 32 1 0 -1.532965 -2.012614 1.028652 33 1 0 -0.366512 1.026408 1.160730 34 1 0 -1.844482 0.412609 1.939191 35 1 0 -0.148431 -2.116439 -1.697665 36 1 0 -1.795879 -2.689943 -1.362422 37 1 0 -0.407197 -3.492167 -0.607316 38 1 0 -1.058944 1.225540 -1.330615 39 1 0 -2.811905 0.059094 -2.526915 40 1 0 -5.991246 -1.450692 0.954953 41 1 0 -5.211342 -0.319955 -3.119400 42 1 0 -3.524131 2.297217 2.290463 43 1 0 3.083843 -1.358023 3.206307 44 1 0 -2.663328 4.517485 -1.128069 45 1 0 5.106118 -0.939055 2.285856 46 1 0 3.095975 -0.108438 -1.420061 47 1 0 7.239297 -0.232904 1.299852 48 1 0 5.250627 0.599968 -2.426205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082423 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799538 7 N 5.939307 4.747274 6.551099 2.775889 1.351201 8 N 7.163234 4.982914 6.394294 4.786526 2.190105 9 N 9.353916 12.846963 15.793707 9.546547 11.068836 10 C 3.866017 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678912 2.965562 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914632 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255692 9.976343 4.400749 5.650312 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965239 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144293 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633724 11.135700 5.195171 6.600188 25 C 7.080887 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721247 12.438762 6.561805 7.725728 27 C 4.975188 8.063050 11.079252 4.914202 6.679212 28 C 6.080283 9.996461 13.543608 7.483483 8.741907 29 C 6.293189 9.425734 12.301014 6.083583 7.828674 30 C 6.768106 10.318737 13.486559 7.282756 8.792817 31 C 8.193123 11.708964 14.746556 8.507418 10.028508 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283210 3.894018 7.443749 2.593844 2.073045 34 H 3.416211 2.308908 6.350449 3.354937 2.059554 35 H 4.380739 4.956297 6.942713 2.528821 5.192427 36 H 4.784361 3.910987 5.450531 3.101229 5.175766 37 H 3.818526 4.604531 7.068347 3.846454 5.940066 38 H 5.212964 4.606488 6.396414 0.977224 2.438639 39 H 6.468249 4.493885 4.498411 2.322931 3.858824 40 H 6.935518 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871163 3.451584 6.129385 4.880430 2.132232 43 H 2.447697 6.815492 11.109345 6.189220 6.696126 44 H 8.014988 6.383931 7.119385 4.613603 3.130920 45 H 4.437183 8.693295 12.674309 7.057892 7.971034 46 H 4.904183 7.446010 10.158086 3.987628 6.027327 47 H 6.780323 10.852714 14.535927 8.521798 9.646414 48 H 7.116508 9.905045 12.422596 6.238888 8.135422 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672034 12.655893 0.000000 10 C 3.229707 2.975671 4.499327 10.380233 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574083 2.427959 3.608926 10.418822 1.547212 13 C 4.671927 3.426352 4.411308 11.825716 1.535088 14 C 3.025942 5.382493 7.026888 10.100165 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521371 4.313999 4.689486 12.924709 2.578071 17 C 5.500979 3.711999 4.733754 12.222441 2.548138 18 C 1.377212 5.982520 7.746251 6.865802 4.440608 19 C 6.852289 5.237899 5.242119 14.222891 3.868109 20 C 6.836347 4.740659 5.279381 13.577047 3.844191 21 C 6.045939 2.198878 1.323639 12.252352 3.604399 22 C 2.314735 6.472005 7.940532 7.775839 4.816677 23 C 7.397070 5.391269 5.495947 14.497082 4.333354 24 C 2.453501 6.693208 8.587755 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703425 4.126699 26 C 3.743443 7.869694 9.652413 4.833095 6.836885 27 C 2.829329 6.498235 8.573041 4.834834 5.608774 28 C 4.877907 8.726050 10.574788 3.510855 7.935331 29 C 4.214542 7.507090 9.595715 3.512382 6.900780 30 C 5.071859 8.568651 10.553618 2.592162 7.968595 31 C 6.466816 9.698877 11.688187 1.163175 9.285932 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951398 2.731716 4.162122 9.440831 2.159829 34 H 4.055900 3.303034 3.920211 11.101893 2.194045 35 H 2.795997 5.287999 7.172059 9.316131 2.830288 36 H 4.063477 5.509224 6.983896 11.064592 2.767392 37 H 3.259822 6.386861 7.986380 10.144222 3.502097 38 H 3.782865 1.921800 4.055495 9.709717 1.934187 39 H 5.274204 3.558437 4.967591 11.522071 2.707974 40 H 7.583497 6.073430 5.796763 15.061152 4.731064 41 H 7.578959 5.317153 5.866987 13.988825 4.713754 42 H 6.398836 3.228127 2.151990 12.861053 4.013758 43 H 3.358569 7.331853 8.682592 7.747652 5.836286 44 H 7.091818 2.103190 2.149761 11.860782 4.960892 45 H 4.107129 8.280643 9.906197 5.634146 7.129247 46 H 2.447844 5.758766 7.916640 5.654755 4.826985 47 H 5.844700 9.673947 11.445836 3.492344 8.914528 48 H 4.843762 7.645827 9.794833 3.495262 7.227364 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446021 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807137 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564974 7.047592 5.331956 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702788 8.342755 6.607148 4.731101 27 C 5.219851 5.814717 7.061220 5.377025 4.120819 28 C 7.362436 7.829582 9.446209 7.682277 5.978374 29 C 6.582192 7.081361 8.330994 6.648951 5.506441 30 C 7.544770 8.000480 9.446833 7.705914 6.308196 31 C 8.919257 9.322050 10.745921 9.012104 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145581 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948971 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358557 6.879968 8.610878 6.914323 4.862315 46 H 4.565774 5.215206 6.215222 4.616315 3.711690 47 H 8.302439 8.732177 10.430356 8.657478 6.875671 48 H 7.044971 7.512920 8.580078 6.978053 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309855 6.818473 4.531539 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269668 9.172500 25 C 4.903514 4.348006 7.244140 5.577247 5.081565 26 C 9.130879 9.162282 2.511288 10.496556 10.527543 27 C 8.118180 7.584783 2.481637 9.420188 8.956440 28 C 10.326411 10.156629 3.780551 11.684692 11.534947 29 C 9.439068 8.753255 3.761651 10.724052 10.114592 30 C 10.470784 9.979485 4.273669 11.794272 11.353721 31 C 11.816164 11.197157 5.702636 13.125251 12.561722 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619495 5.471716 5.749788 34 H 2.893081 4.125305 4.782722 4.170702 5.120301 35 H 4.560351 3.845791 4.092857 5.579796 4.996954 36 H 3.363651 3.002812 5.346058 4.145051 3.845477 37 H 4.539226 4.631410 4.297477 5.500436 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800972 7.092639 4.389423 5.367630 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790819 4.899518 7.948314 6.361014 5.539910 45 H 9.254441 9.554131 2.745158 10.622533 10.893523 46 H 7.355406 6.624964 2.668191 8.612488 7.985064 47 H 11.257839 11.186767 4.656491 12.624897 12.563842 48 H 9.778545 8.835367 4.629256 11.008876 10.163577 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072187 8.852159 0.000000 24 C 7.805587 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930224 0.000000 26 C 8.856898 3.029356 11.108790 1.403345 9.055463 27 C 7.956407 3.776029 9.766140 1.402929 7.724478 28 C 9.889626 4.412638 12.213305 2.425529 9.874079 29 C 9.088999 4.958488 11.000634 2.426025 8.664337 30 C 9.999929 5.220286 12.170214 2.803607 9.700659 31 C 11.223473 6.625639 13.440795 4.232593 10.773604 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824653 6.133011 4.641709 3.870379 34 H 2.648003 4.605607 5.111624 6.043715 4.137127 35 H 6.404071 4.865815 5.735767 4.895353 6.522057 36 H 6.152005 5.780721 4.323227 6.395748 6.579453 37 H 7.008177 4.632919 5.936800 5.357815 7.591617 38 H 3.679109 5.669679 5.131057 5.619075 3.143056 39 H 4.692621 7.283770 3.373841 7.427693 4.288524 40 H 5.042613 8.511470 2.162420 9.983784 6.325011 41 H 5.782199 9.438060 2.144950 9.846249 5.548934 42 H 1.081164 6.942567 5.166385 8.195481 3.149278 43 H 7.612267 1.080614 9.823250 2.949016 8.470720 44 H 3.135245 8.483091 6.222860 8.493039 1.081409 45 H 9.018886 2.733371 11.352801 2.164892 9.444886 46 H 7.344979 4.039226 8.860538 2.146571 7.005528 47 H 10.746988 5.073336 13.203913 3.408825 10.792076 48 H 9.408124 5.900112 11.153538 3.409494 8.755174 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403002 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726206 4.945015 6.825806 6.182858 7.027887 34 H 7.074114 6.498756 8.292028 7.805545 8.620814 35 H 6.231091 4.686009 7.171655 5.872432 7.023138 36 H 7.688599 6.364381 8.747753 7.604510 8.716480 37 H 6.514666 5.552936 7.612923 6.804287 7.744581 38 H 6.945536 5.268758 7.798547 6.343940 7.541457 39 H 8.815690 7.029220 9.702190 8.105266 9.391207 40 H 11.151699 10.242956 12.388792 11.574237 12.588352 41 H 11.226539 9.499997 12.161287 10.580464 11.872500 42 H 9.178006 8.508189 10.291315 9.696822 10.532866 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617044 8.136604 10.323296 8.954010 10.023344 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344768 3.257870 0.000000 34 H 9.981566 2.609182 1.779648 0.000000 35 H 8.265166 3.059497 4.253877 4.743353 0.000000 36 H 9.995844 2.499027 4.713879 4.530877 1.776339 37 H 9.054168 2.476453 4.852336 4.878295 1.774386 38 H 8.708000 4.034412 2.593437 3.459705 3.483186 39 H 10.540160 4.309260 4.529279 4.583338 3.537612 40 H 13.946081 4.494158 6.149471 4.651480 6.451208 41 H 13.017693 5.796713 6.603376 6.120599 5.557135 42 H 11.802720 4.912388 3.586336 2.548796 6.839655 43 H 6.636520 5.146415 4.666352 5.387866 5.922139 44 H 10.998646 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841822 5.922722 7.089289 6.698131 46 H 4.598652 5.572178 4.465107 5.997014 3.825611 47 H 2.674798 8.955082 7.710613 9.129101 8.192150 48 H 2.675887 8.048524 6.678338 8.332608 6.087648 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421695 0.000000 40 H 4.950462 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359440 4.681566 43 H 6.816083 5.593357 6.664919 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675050 7.143748 45 H 8.000820 6.729448 7.468087 9.319558 11.188591 46 H 5.531522 4.937852 4.364728 6.013006 9.487883 47 H 9.734431 8.528127 8.826506 10.759000 13.290945 48 H 7.849102 7.215600 6.434465 8.081281 11.917094 41 42 43 44 45 41 H 0.000000 42 H 6.242026 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818814 4.166165 9.291845 0.000000 45 H 11.664050 9.217086 2.261053 10.089252 0.000000 46 H 8.481981 7.961217 4.792169 7.392834 4.297024 47 H 13.211955 11.101090 4.708318 11.248243 2.453834 48 H 10.525187 10.105641 6.344593 8.925401 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800348054 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 3.22D-15 for 370. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1140. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.44D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000473 -0.000002389 -0.000001609 2 9 0.000000321 -0.000001748 -0.000000352 3 9 -0.000000213 0.000001082 0.000000224 4 8 -0.000000220 0.000001127 0.000000481 5 7 0.000000061 -0.000000735 0.000002325 6 7 0.000000066 -0.000000200 -0.000001095 7 7 -0.000000147 0.000000285 0.000002941 8 7 0.000000015 -0.000000786 0.000004133 9 7 -0.000000354 0.000001769 -0.000000448 10 6 -0.000000030 0.000000064 0.000000139 11 6 0.000000088 -0.000000290 -0.000001220 12 6 0.000000137 -0.000000992 0.000001068 13 6 -0.000000077 0.000000323 0.000000160 14 6 -0.000000079 0.000000822 -0.000002126 15 6 0.000000224 -0.000000800 -0.000001328 16 6 0.000000132 -0.000000564 -0.000000087 17 6 -0.000000273 0.000001512 0.000000447 18 6 0.000000204 -0.000000921 -0.000001290 19 6 0.000000064 -0.000000358 -0.000000057 20 6 -0.000000326 0.000001794 0.000000441 21 6 0.000000156 -0.000001395 0.000003077 22 6 0.000000447 -0.000002138 -0.000001551 23 6 -0.000000163 0.000000841 0.000000219 24 6 0.000000090 -0.000000363 -0.000001097 25 6 -0.000000199 0.000000256 0.000004015 26 6 0.000000201 -0.000001029 -0.000001335 27 6 -0.000000149 0.000000865 -0.000000689 28 6 0.000000116 -0.000000512 -0.000001068 29 6 -0.000000338 0.000001430 -0.000000602 30 6 -0.000000191 0.000000731 -0.000000736 31 6 -0.000000003 0.000001398 -0.000000707 32 1 0.000000237 -0.000001020 -0.000001524 33 1 0.000000167 -0.000001108 0.000001095 34 1 0.000000316 -0.000001871 0.000000774 35 1 -0.000000221 0.000001548 -0.000001852 36 1 -0.000000144 0.000001188 -0.000002108 37 1 0.000000006 0.000000531 -0.000003085 38 1 -0.000000261 0.000001180 0.000001393 39 1 -0.000000429 0.000002237 0.000000605 40 1 0.000000204 -0.000001088 -0.000000255 41 1 -0.000000516 0.000002712 0.000000657 42 1 0.000000316 -0.000002246 0.000002800 43 1 0.000000579 -0.000002896 -0.000001691 44 1 -0.000000325 0.000000944 0.000004714 45 1 0.000000419 -0.000001979 -0.000001648 46 1 -0.000000225 0.000001393 -0.000000538 47 1 0.000000249 -0.000001000 -0.000001348 48 1 -0.000000408 0.000002398 -0.000000261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004714 RMS 0.000001282 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 0.000000016 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= -7.59D-11 DEPred=-3.17D-12 R= 2.40D+01 Trust test= 2.40D+01 RLast= 1.05D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 ITU= -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 245 244 243 242 241 240 239 238 237 236 RFO step: Lambda=-1.46726583D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 -0.00000 -0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 -0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 0.00000 0.00000 0.00000 0.00000 2.25350 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10103 A71 2.07227 -0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 0.00000 0.00000 0.00000 0.00000 3.13342 D5 -2.79782 -0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 -0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 -0.00000 -0.00000 -0.98591 D11 1.09985 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0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 0.00000 0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 -0.00000 0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 0.00000 0.00000 -0.00000 -0.00000 -2.98202 D33 -2.98591 -0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81757 -0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 -0.00000 -0.00000 -2.93432 D38 -0.88582 -0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16051 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92406 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 -0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 -0.00000 0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 -0.00000 0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 -0.00000 0.00000 -0.00000 -0.00000 -0.98340 D53 2.16437 -0.00000 0.00000 -0.00000 -0.00000 2.16437 D54 1.12674 0.00000 0.00000 -0.00000 -0.00000 1.12674 D55 -0.97580 0.00000 0.00000 -0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 -0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 -0.00000 -0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 -0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 0.00000 -0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 0.00000 -0.00000 -0.00000 -3.11796 D61 1.06270 -0.00000 0.00000 -0.00000 -0.00000 1.06270 D62 -1.02642 0.00000 0.00000 -0.00000 -0.00000 -1.02642 D63 1.93530 -0.00000 0.00000 -0.00000 -0.00000 1.93530 D64 -1.23683 -0.00000 0.00000 -0.00000 -0.00000 -1.23683 D65 -2.16755 -0.00000 0.00000 -0.00000 -0.00000 -2.16755 D66 0.94350 -0.00000 0.00000 -0.00000 -0.00000 0.94350 D67 -0.10284 -0.00000 0.00000 -0.00000 -0.00000 -0.10284 D68 3.00822 -0.00000 0.00000 -0.00000 -0.00000 3.00821 D69 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 -0.00000 0.00000 0.00000 0.00000 3.13568 D72 -0.00503 0.00000 0.00000 0.00000 0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 -0.00000 -0.00000 0.00424 D76 -3.12878 -0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13584 0.00000 0.00000 -0.00000 -0.00000 -3.13584 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05095 0.00000 0.00000 -0.00000 -0.00000 -3.05095 D90 0.09125 -0.00000 0.00000 -0.00000 -0.00000 0.09125 D91 0.09490 -0.00000 0.00000 -0.00000 -0.00000 0.09490 D92 -3.04609 -0.00000 0.00000 -0.00000 -0.00000 -3.04609 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13678 -0.00000 0.00000 -0.00000 -0.00000 -3.13678 D102 0.01185 -0.00000 0.00000 -0.00000 -0.00000 0.01185 D103 0.00421 -0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 0.00000 0.00000 -0.00000 -0.00000 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000009 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.051337D-13 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720582 2.572128 2 9 0 -3.568669 -1.110787 1.745518 3 9 0 -7.012476 -1.111385 -1.421984 4 8 0 -0.870878 0.268623 -1.268137 5 7 0 -2.116378 2.042201 0.709450 6 7 0 1.546303 -1.023603 0.239133 7 7 0 -1.807978 2.736011 -0.408253 8 7 0 -3.470227 3.763713 0.716444 9 7 0 8.641675 0.969530 -1.663923 10 6 0 -1.557700 -0.217215 -0.142853 11 6 0 -0.888938 -1.569576 0.262744 12 6 0 -1.426308 0.804081 1.011944 13 6 0 -3.036610 -0.461810 -0.473750 14 6 0 -0.805619 -2.526567 -0.929579 15 6 0 0.475066 -1.390089 0.874465 16 6 0 -3.968622 -0.892779 0.471571 17 6 0 -3.517896 -0.263998 -1.770260 18 6 0 2.648261 -0.974211 1.063732 19 6 0 -5.305125 -1.117974 0.185332 20 6 0 -4.850769 -0.476841 -2.109092 21 6 0 -3.108924 2.666775 1.363133 22 6 0 2.400801 -1.320533 2.369781 23 6 0 -5.723943 -0.900685 -1.119200 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650078 3.756349 -0.359990 26 6 0 5.123707 -0.597733 1.256077 27 6 0 4.007695 -0.131732 -0.833816 28 6 0 6.332110 -0.203689 0.705797 29 6 0 5.211373 0.264020 -1.395385 30 6 0 6.383513 0.231328 -0.627070 31 6 0 7.628230 0.638174 -1.199048 32 1 0 -1.532965 -2.012614 1.028652 33 1 0 -0.366514 1.026409 1.160732 34 1 0 -1.844483 0.412609 1.939192 35 1 0 -0.148430 -2.116438 -1.697665 36 1 0 -1.795879 -2.689942 -1.362422 37 1 0 -0.407196 -3.492165 -0.607316 38 1 0 -1.058944 1.225542 -1.330613 39 1 0 -2.811904 0.059095 -2.526915 40 1 0 -5.991246 -1.450694 0.954951 41 1 0 -5.211340 -0.319955 -3.119401 42 1 0 -3.524134 2.297215 2.290464 43 1 0 3.083843 -1.358020 3.206307 44 1 0 -2.663330 4.517485 -1.128067 45 1 0 5.106118 -0.939052 2.285856 46 1 0 3.095976 -0.108441 -1.420062 47 1 0 7.239297 -0.232903 1.299852 48 1 0 5.250628 0.599963 -2.426207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617830 4.273519 6.296612 0.000000 5 N 5.082422 3.622694 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718928 3.128014 4.799540 7 N 5.939306 4.747275 6.551100 2.775889 1.351201 8 N 7.163234 4.982914 6.394293 4.786526 2.190105 9 N 9.353916 12.846964 15.793707 9.546548 11.068840 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678911 2.965562 6.387353 2.407070 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145906 7.836749 3.025497 4.303885 16 C 5.228886 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400748 5.650313 19 C 6.534261 2.334420 2.344899 4.868036 4.519902 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965239 3.824599 6.104842 4.205183 1.342587 22 C 1.712817 6.005686 10.150419 5.144293 5.871080 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633725 11.135700 5.195171 6.600190 25 C 7.080886 5.382006 6.622174 4.019268 2.089699 26 C 4.705557 8.721249 12.438762 6.561805 7.725729 27 C 4.975188 8.063051 11.079252 4.914203 6.679216 28 C 6.080283 9.996462 13.543608 7.483483 8.741910 29 C 6.293189 9.425736 12.301013 6.083584 7.828678 30 C 6.768106 10.318738 13.486559 7.282756 8.792821 31 C 8.193123 11.708966 14.746557 8.507419 10.028512 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283209 3.894018 7.443749 2.593844 2.073045 34 H 3.416211 2.308908 6.350450 3.354937 2.059554 35 H 4.380739 4.956296 6.942712 2.528821 5.192427 36 H 4.784361 3.910986 5.450530 3.101230 5.175766 37 H 3.818527 4.604531 7.068347 3.846454 5.940066 38 H 5.212963 4.606488 6.396414 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858824 40 H 6.935519 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460647 42 H 5.871163 3.451583 6.129384 4.880430 2.132232 43 H 2.447697 6.815493 11.109346 6.189219 6.696126 44 H 8.014987 6.383931 7.119385 4.613603 3.130920 45 H 4.437183 8.693296 12.674309 7.057891 7.971034 46 H 4.904183 7.446012 10.158086 3.987630 6.027331 47 H 6.780323 10.852715 14.535927 8.521798 9.646416 48 H 7.116508 9.905046 12.422596 6.238890 8.135427 6 7 8 9 10 6 N 0.000000 7 N 5.079863 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611735 10.672038 12.655898 0.000000 10 C 3.229708 2.975671 4.499326 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049462 1.562252 12 C 3.574085 2.427959 3.608926 10.418825 1.547212 13 C 4.671927 3.426352 4.411307 11.825717 1.535088 14 C 3.025942 5.382493 7.026887 10.100164 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521371 4.313999 4.689486 12.924710 2.578071 17 C 5.500979 3.711999 4.733753 12.222441 2.548138 18 C 1.377212 5.982521 7.746252 6.865803 4.440608 19 C 6.852289 5.237899 5.242118 14.222892 3.868109 20 C 6.836347 4.740660 5.279380 13.577047 3.844191 21 C 6.045941 2.198878 1.323639 12.252358 3.604398 22 C 2.314735 6.472005 7.940532 7.775839 4.816677 23 C 7.397070 5.391269 5.495946 14.497082 4.333354 24 C 2.453501 6.693210 8.587757 5.395767 5.548770 25 C 6.388779 1.323839 1.353296 11.703430 4.126699 26 C 3.743442 7.869695 9.652415 4.833095 6.836886 27 C 2.829329 6.498238 8.573046 4.834835 5.608775 28 C 4.877907 8.726051 10.574791 3.510855 7.935332 29 C 4.214542 7.507094 9.595721 3.512382 6.900781 30 C 5.071859 8.568654 10.553623 2.592162 7.968596 31 C 6.466816 9.698881 11.688193 1.163175 9.285933 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951400 2.731716 4.162122 9.440835 2.159829 34 H 4.055901 3.303034 3.920211 11.101897 2.194045 35 H 2.795996 5.287999 7.172058 9.316130 2.830287 36 H 4.063477 5.509225 6.983895 11.064591 2.767392 37 H 3.259821 6.386861 7.986380 10.144220 3.502097 38 H 3.782865 1.921800 4.055495 9.709719 1.934187 39 H 5.274204 3.558437 4.967591 11.522071 2.707974 40 H 7.583498 6.073430 5.796763 15.061153 4.731064 41 H 7.578958 5.317153 5.866986 13.988824 4.713754 42 H 6.398837 3.228127 2.151990 12.861058 4.013758 43 H 3.358569 7.331852 8.682592 7.747653 5.836286 44 H 7.091820 2.103190 2.149761 11.860787 4.960892 45 H 4.107129 8.280643 9.906198 5.634146 7.129247 46 H 2.447844 5.758770 7.916644 5.654756 4.826987 47 H 5.844700 9.673948 11.445839 3.492344 8.914528 48 H 4.843762 7.645832 9.794839 3.495262 7.227366 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583063 6.195847 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183566 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146236 26 C 6.171150 6.702790 8.342755 6.607147 4.731101 27 C 5.219851 5.814720 7.061220 5.377024 4.120819 28 C 7.362436 7.829583 9.446209 7.682277 5.978374 29 C 6.582192 7.081364 8.330994 6.648950 5.506441 30 C 7.544770 8.000482 9.446833 7.705913 6.308196 31 C 8.919257 9.322053 10.745922 9.012103 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461811 7.197636 5.796461 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982771 45 H 6.358557 6.879968 8.610878 6.914323 4.862315 46 H 4.565774 5.215209 6.215223 4.616313 3.711690 47 H 8.302439 8.732179 10.430357 8.657478 6.875672 48 H 7.044971 7.512924 8.580079 6.978051 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823298 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768871 4.309854 6.818474 4.531539 4.997269 22 C 6.660010 7.299807 1.373659 8.012125 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269669 9.172500 25 C 4.903513 4.348006 7.244141 5.577247 5.081565 26 C 9.130879 9.162281 2.511288 10.496556 10.527543 27 C 8.118181 7.584783 2.481637 9.420188 8.956440 28 C 10.326412 10.156629 3.780551 11.684692 11.534947 29 C 9.439069 8.753255 3.761651 10.724053 10.114592 30 C 10.470784 9.979485 4.273669 11.794273 11.353721 31 C 11.816166 11.197157 5.702636 13.125252 12.561722 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845790 4.092856 5.579794 4.996953 36 H 3.363650 3.002812 5.346057 4.145049 3.845476 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389423 5.367629 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790819 4.899518 7.948315 6.361014 5.539910 45 H 9.254442 9.554130 2.745158 10.622533 10.893522 46 H 7.355407 6.624964 2.668191 8.612488 7.985064 47 H 11.257839 11.186767 4.656491 12.624898 12.563842 48 H 9.778546 8.835367 4.629256 11.008877 10.163577 21 22 23 24 25 21 C 0.000000 22 C 6.875247 0.000000 23 C 5.072186 8.852159 0.000000 24 C 7.805589 2.539338 9.806885 0.000000 25 C 2.089705 7.664056 5.631430 7.930226 0.000000 26 C 8.856900 3.029356 11.108790 1.403345 9.055464 27 C 7.956411 3.776029 9.766140 1.402929 7.724482 28 C 9.889629 4.412638 12.213305 2.425529 9.874082 29 C 9.089004 4.958488 11.000634 2.426025 8.664341 30 C 9.999933 5.220286 12.170214 2.803607 9.700663 31 C 11.223478 6.625639 13.440795 4.232593 10.773608 32 H 4.948960 4.213326 4.838796 5.688319 6.037980 33 H 3.201965 3.824653 6.133011 4.641711 3.870379 34 H 2.648003 4.605608 5.111625 6.043717 4.137127 35 H 6.404071 4.865816 5.735766 4.895353 6.522057 36 H 6.152004 5.780722 4.323226 6.395747 6.579453 37 H 7.008177 4.632919 5.936800 5.357814 7.591617 38 H 3.679109 5.669679 5.131057 5.619075 3.143056 39 H 4.692621 7.283770 3.373841 7.427693 4.288523 40 H 5.042613 8.511470 2.162420 9.983784 6.325011 41 H 5.782199 9.438059 2.144950 9.846248 5.548933 42 H 1.081164 6.942568 5.166384 8.195484 3.149278 43 H 7.612268 1.080614 9.823251 2.949016 8.470720 44 H 3.135245 8.483090 6.222860 8.493041 1.081409 45 H 9.018887 2.733371 11.352802 2.164892 9.444886 46 H 7.344983 4.039227 8.860538 2.146571 7.005533 47 H 10.746991 5.073336 13.203914 3.408825 10.792078 48 H 9.408130 5.900112 11.153538 3.409494 8.755179 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726208 4.945019 6.825808 6.182862 7.027890 34 H 7.074116 6.498759 8.292030 7.805549 8.620817 35 H 6.231090 4.686007 7.171655 5.872431 7.023137 36 H 7.688598 6.364380 8.747753 7.604509 8.716479 37 H 6.514665 5.552933 7.612922 6.804285 7.744579 38 H 6.945537 5.268760 7.798548 6.343942 7.541459 39 H 8.815690 7.029220 9.702189 8.105266 9.391207 40 H 11.151699 10.242956 12.388793 11.574238 12.588353 41 H 11.226539 9.499996 12.161287 10.580464 11.872499 42 H 9.178009 8.508193 10.291318 9.696827 10.532870 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617045 8.136607 10.323298 8.954015 10.023348 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344771 3.257870 0.000000 34 H 9.981569 2.609182 1.779648 0.000000 35 H 8.265165 3.059497 4.253878 4.743353 0.000000 36 H 9.995843 2.499027 4.713879 4.530876 1.776339 37 H 9.054166 2.476453 4.852336 4.878295 1.774386 38 H 8.708002 4.034412 2.593437 3.459705 3.483187 39 H 10.540160 4.309260 4.529279 4.583338 3.537611 40 H 13.946082 4.494158 6.149471 4.651480 6.451207 41 H 13.017693 5.796713 6.603376 6.120599 5.557134 42 H 11.802726 4.912387 3.586337 2.548796 6.839655 43 H 6.636520 5.146415 4.666352 5.387867 5.922139 44 H 10.998650 6.969315 4.764617 5.189277 7.117450 45 H 4.581839 6.841822 5.922723 7.089290 6.698131 46 H 4.598653 5.572178 4.465111 5.997018 3.825610 47 H 2.674798 8.955082 7.710615 9.129103 8.192150 48 H 2.675887 8.048524 6.678343 8.332611 6.087646 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698822 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681566 43 H 6.816083 5.593358 6.664918 8.344932 9.350638 44 H 7.263223 8.337615 3.667693 4.675050 7.143748 45 H 8.000820 6.729448 7.468087 9.319557 11.188591 46 H 5.531520 4.937850 4.364731 6.013006 9.487883 47 H 9.734431 8.528126 8.826507 10.758999 13.290946 48 H 7.849100 7.215597 6.434467 8.081281 11.917094 41 42 43 44 45 41 H 0.000000 42 H 6.242025 0.000000 43 H 10.483426 7.606897 0.000000 44 H 5.818813 4.166165 9.291844 0.000000 45 H 11.664049 9.217088 2.261053 10.089252 0.000000 46 H 8.481981 7.961221 4.792169 7.392839 4.297025 47 H 13.211955 11.101093 4.708318 11.248245 2.453834 48 H 10.525186 10.105647 6.344594 8.925407 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799726286 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 617. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1315 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 617. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 1 cycles NFock= 1 Conv=0.82D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000548 -0.000002377 -0.000001677 2 9 0.000000367 -0.000001743 -0.000000279 3 9 -0.000000141 0.000001113 0.000000267 4 8 -0.000000248 0.000001141 0.000000461 5 7 0.000000089 -0.000000508 0.000002035 6 7 0.000000185 -0.000000107 -0.000001200 7 7 -0.000000365 0.000000276 0.000003033 8 7 -0.000000188 -0.000000577 0.000004319 9 7 -0.000000199 0.000001886 -0.000000500 10 6 0.000000044 0.000000112 0.000000151 11 6 0.000000092 -0.000000294 -0.000001279 12 6 0.000000108 -0.000000937 0.000001107 13 6 0.000000020 0.000000326 0.000000149 14 6 -0.000000077 0.000000791 -0.000002127 15 6 0.000000037 -0.000000896 -0.000001164 16 6 -0.000000014 -0.000000617 -0.000000066 17 6 -0.000000367 0.000001501 0.000000318 18 6 0.000000344 -0.000000927 -0.000001110 19 6 0.000000016 -0.000000320 -0.000000131 20 6 -0.000000379 0.000001753 0.000000525 21 6 0.000000249 -0.000001624 0.000003265 22 6 0.000000423 -0.000002152 -0.000001628 23 6 -0.000000124 0.000000854 0.000000182 24 6 0.000000181 -0.000000365 -0.000001096 25 6 0.000000216 -0.000000052 0.000003759 26 6 0.000000075 -0.000001073 -0.000001401 27 6 -0.000000131 0.000000852 -0.000000591 28 6 0.000000089 -0.000000512 -0.000001133 29 6 -0.000000244 0.000001470 -0.000000549 30 6 0.000000010 0.000000814 -0.000000868 31 6 -0.000000475 0.000001200 -0.000000498 32 1 0.000000218 -0.000001021 -0.000001509 33 1 0.000000151 -0.000001132 0.000001088 34 1 0.000000313 -0.000001895 0.000000797 35 1 -0.000000210 0.000001557 -0.000001857 36 1 -0.000000154 0.000001195 -0.000002109 37 1 -0.000000001 0.000000538 -0.000003077 38 1 -0.000000253 0.000001169 0.000001400 39 1 -0.000000418 0.000002222 0.000000617 40 1 0.000000222 -0.000001071 -0.000000255 41 1 -0.000000497 0.000002708 0.000000682 42 1 0.000000290 -0.000002218 0.000002829 43 1 0.000000534 -0.000002896 -0.000001751 44 1 -0.000000370 0.000001006 0.000004700 45 1 0.000000435 -0.000001979 -0.000001694 46 1 -0.000000224 0.000001405 -0.000000552 47 1 0.000000247 -0.000001004 -0.000001348 48 1 -0.000000422 0.000002407 -0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004700 RMS 0.000001286 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 0.000000070 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 Trust test= 0.00D+00 RLast= 4.13D-06 DXMaxT set to 5.00D-02 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 246 245 244 243 242 241 240 239 238 237 RFO step: Lambda=-1.02751877D-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= 9.06825942D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00010519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23676 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56245 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94731 A22 1.89261 0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 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0.00000 2.10656 A59 2.25350 -0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10103 0.00000 0.00000 -0.00000 -0.00000 2.10103 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10996 A73 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09949 A77 2.09204 -0.00000 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D121 0.00157 0.00000 0.00000 0.00000 0.00000 0.00158 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000601 0.000006 NO RMS Displacement 0.000105 0.000004 NO Predicted change in Energy=-6.355580D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747687 -1.720692 2.572106 2 9 0 -3.568644 -1.110733 1.745552 3 9 0 -7.012518 -1.111340 -1.421877 4 8 0 -0.870887 0.268541 -1.268196 5 7 0 -2.116303 2.042198 0.709373 6 7 0 1.546284 -1.023629 0.239133 7 7 0 -1.807914 2.735966 -0.408361 8 7 0 -3.470086 3.763761 0.716365 9 7 0 8.641616 0.969741 -1.663831 10 6 0 -1.557696 -0.217254 -0.142885 11 6 0 -0.888955 -1.569618 0.262735 12 6 0 -1.426259 0.804068 1.011884 13 6 0 -3.036618 -0.461828 -0.473745 14 6 0 -0.805649 -2.526630 -0.929572 15 6 0 0.475051 -1.390145 0.874456 16 6 0 -3.968620 -0.892751 0.471607 17 6 0 -3.517926 -0.264042 -1.770250 18 6 0 2.648243 -0.974258 1.063731 19 6 0 -5.305134 -1.117924 0.185402 20 6 0 -4.850811 -0.476866 -2.109049 21 6 0 -3.108802 2.666828 1.363073 22 6 0 2.400790 -1.320627 2.369769 23 6 0 -5.723973 -0.900661 -1.119127 24 6 0 3.942786 -0.566300 0.498547 25 6 0 -2.649974 3.756336 -0.360098 26 6 0 5.123699 -0.597840 1.256060 27 6 0 4.007645 -0.131587 -0.833755 28 6 0 6.332094 -0.203742 0.705799 29 6 0 5.211315 0.264219 -1.395304 30 6 0 6.383471 0.231429 -0.627018 31 6 0 7.628179 0.638334 -1.198974 32 1 0 -1.532990 -2.012634 1.028649 33 1 0 -0.366456 1.026373 1.160648 34 1 0 -1.844427 0.412628 1.939149 35 1 0 -0.148447 -2.116526 -1.697660 36 1 0 -1.795910 -2.689991 -1.362419 37 1 0 -0.407249 -3.492232 -0.607292 38 1 0 -1.058932 1.225463 -1.330690 39 1 0 -2.811942 0.059015 -2.526928 40 1 0 -5.991247 -1.450606 0.955043 41 1 0 -5.211399 -0.319999 -3.119355 42 1 0 -3.523995 2.297309 2.290428 43 1 0 3.083834 -1.358128 3.206293 44 1 0 -2.663225 4.517450 -1.128196 45 1 0 5.106129 -0.939284 2.285798 46 1 0 3.095914 -0.108220 -1.419978 47 1 0 7.239295 -0.233035 1.299830 48 1 0 5.250551 0.600281 -2.426088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436886 0.000000 3 F 8.748943 4.678982 0.000000 4 O 4.617873 4.273519 6.296611 0.000000 5 N 5.082476 3.622697 6.201609 2.933888 0.000000 6 N 2.562503 5.332858 8.718930 3.128012 4.799476 7 N 5.939367 4.747272 6.551097 2.775882 1.351201 8 N 7.163283 4.982934 6.394334 4.786531 2.190105 9 N 9.353913 12.846895 15.793712 9.546514 11.068653 10 C 3.866044 2.899726 5.673649 1.405001 2.478610 11 C 2.834540 3.096782 6.367571 2.392258 3.840714 12 C 3.678960 2.965559 6.387352 2.407071 1.449359 13 C 5.018258 2.372638 4.138672 2.419706 2.918372 14 C 3.914606 4.098195 6.385189 2.816363 5.027737 15 C 1.750888 4.145884 7.836745 3.025515 4.303876 16 C 5.228876 1.352935 3.591431 3.737842 3.478726 17 C 6.258861 3.616673 3.612679 2.746364 3.664945 18 C 2.538597 6.255653 9.976339 4.400763 5.650264 19 C 6.534243 2.334420 2.344899 4.868035 4.519907 20 C 7.402939 4.111410 2.355364 4.135512 4.665482 21 C 5.965283 3.824618 6.104875 4.205189 1.342587 22 C 1.712817 6.005652 10.150407 5.144329 5.871085 23 C 7.495335 3.591095 1.340295 4.994166 5.001911 24 C 3.980066 7.633676 11.135699 5.195170 6.600096 25 C 7.080944 5.382014 6.622192 4.019267 2.089699 26 C 4.705556 8.721210 12.438762 6.561826 7.725691 27 C 4.975185 8.062984 11.079251 4.914155 6.679021 28 C 6.080282 9.996416 13.543611 7.483492 8.741834 29 C 6.293186 9.425665 12.301015 6.083532 7.828465 30 C 6.768104 10.318676 13.486562 7.282733 8.792666 31 C 8.193120 11.708899 14.746560 8.507389 10.028337 32 H 2.769292 2.339073 6.069814 3.304184 4.108997 33 H 3.283276 3.894014 7.443749 2.593847 2.073045 34 H 3.416247 2.308903 6.350444 3.354937 2.059555 35 H 4.380713 4.956317 6.942761 2.528815 5.192423 36 H 4.784341 3.911027 5.450566 3.101202 5.175769 37 H 3.818482 4.604545 7.068364 3.846448 5.940066 38 H 5.213015 4.606488 6.396416 0.977224 2.438636 39 H 6.468267 4.493884 4.498411 2.322930 3.858831 40 H 6.935494 2.570880 2.609185 5.840919 5.222569 41 H 8.358552 5.195308 2.598399 4.755335 5.460655 42 H 5.871197 3.451613 6.129428 4.880439 2.132232 43 H 2.447698 6.815456 11.109329 6.189258 6.696137 44 H 8.015047 6.383937 7.119401 4.613600 3.130920 45 H 4.437182 8.693271 12.674308 7.057935 7.971065 46 H 4.904179 7.445935 10.158083 3.987543 6.027075 47 H 6.780323 10.852675 14.535930 8.521818 9.646374 48 H 7.116505 9.904966 12.422598 6.238812 8.135157 6 7 8 9 10 6 N 0.000000 7 N 5.079808 0.000000 8 N 6.950599 2.254814 0.000000 9 N 7.611736 10.671852 12.655639 0.000000 10 C 3.229686 2.975667 4.499336 10.380182 0.000000 11 C 2.495806 4.453415 5.942470 10.049466 1.562251 12 C 3.574022 2.427959 3.608926 10.418685 1.547212 13 C 4.671917 3.426349 4.411333 11.825685 1.535088 14 C 3.025966 5.382482 7.026902 10.100225 2.552973 15 C 1.298271 4.886956 6.492445 8.871569 2.557873 16 C 5.521353 4.313998 4.689515 12.924667 2.578071 17 C 5.500983 3.711998 4.733787 12.222438 2.548138 18 C 1.377212 5.982487 7.746189 6.865802 4.440597 19 C 6.852277 5.237897 5.242153 14.222862 3.868109 20 C 6.836354 4.740659 5.279421 13.577057 3.844192 21 C 6.045869 2.198878 1.323639 12.252125 3.604409 22 C 2.314735 6.472028 7.940525 7.775835 4.816687 23 C 7.397069 5.391267 5.495987 14.497077 4.333355 24 C 2.453501 6.693131 8.587640 5.395766 5.548745 25 C 6.388719 1.323839 1.353296 11.703198 4.126702 26 C 3.743439 7.869678 9.652357 4.833095 6.836880 27 C 2.829333 6.498042 8.572810 4.834835 5.608713 28 C 4.877906 8.725994 10.574683 3.510855 7.935315 29 C 4.214545 7.506875 9.595451 3.512382 6.900716 30 C 5.071860 8.568507 10.553418 2.592162 7.968553 31 C 6.466817 9.698710 11.687956 1.163175 9.285884 32 H 3.329173 4.968881 6.100541 10.939223 2.143943 33 H 2.951317 2.731720 4.162115 9.440669 2.159828 34 H 4.055836 3.303034 3.920212 11.101753 2.194044 35 H 2.796016 5.287987 7.172070 9.316190 2.830291 36 H 4.063495 5.509208 6.983919 11.064647 2.767388 37 H 3.259866 6.386852 7.986393 10.144330 3.502097 38 H 3.782844 1.921792 4.055497 9.709635 1.934187 39 H 5.274216 3.558436 4.967620 11.522081 2.707974 40 H 7.583483 6.073427 5.796796 15.061117 4.731065 41 H 7.578972 5.317153 5.867028 13.988852 4.713754 42 H 6.398763 3.228128 2.151990 12.860820 4.013772 43 H 3.358569 7.331884 8.682590 7.747646 5.836299 44 H 7.091764 2.103190 2.149762 11.860547 4.960893 45 H 4.107122 8.280697 9.906222 5.634147 7.129263 46 H 2.447851 5.758497 7.916347 5.654756 4.826898 47 H 5.844697 9.673927 11.445770 3.492343 8.914523 48 H 4.843767 7.645541 9.794495 3.495262 7.227282 11 12 13 14 15 11 C 0.000000 12 C 2.546430 0.000000 13 C 2.526274 2.530384 0.000000 14 C 1.531146 3.904863 3.073826 0.000000 15 C 1.505631 2.906619 3.874434 2.487229 0.000000 16 C 3.160082 3.103980 1.395713 3.825866 4.489532 17 C 3.570580 3.640907 1.397033 3.630770 4.920004 18 C 3.675298 4.445976 5.911350 4.279309 2.220709 19 C 4.439892 4.407130 2.451755 4.844893 5.827473 20 C 4.745079 4.807138 2.442487 4.685727 6.172535 21 C 4.907742 2.534592 3.628718 6.126397 5.435234 22 C 3.914590 4.583065 6.195847 4.756190 2.439112 23 C 5.072913 5.090939 2.798387 5.183592 6.530074 24 C 4.940443 5.564896 7.047577 5.331984 3.584022 25 C 5.644014 3.477887 4.237371 6.572784 6.146232 26 C 6.171147 6.702755 8.342751 6.607147 4.731099 27 C 5.219857 5.814563 7.061183 5.377101 4.120822 28 C 7.362436 7.829521 9.446200 7.682292 5.978373 29 C 6.582199 7.081199 8.330955 6.649030 5.506444 30 C 7.544773 8.000362 9.446807 7.705963 6.308197 31 C 8.919260 9.321921 10.745892 9.012160 7.718878 32 H 1.094381 2.818773 2.631176 2.151243 2.107961 33 H 2.796144 1.093038 3.466374 4.145569 2.574800 34 H 2.766331 1.089913 2.829850 4.236491 3.124666 35 H 2.165781 4.183815 3.546481 1.090898 2.744478 36 H 2.172309 4.240566 2.700705 1.093005 3.442452 37 H 2.164585 4.703010 4.014320 1.093149 2.718970 38 H 3.221858 2.408352 2.737251 3.781963 3.749290 39 H 3.759328 3.872779 2.130098 3.641747 4.947100 40 H 5.150421 5.091748 3.427674 5.621391 6.467083 41 H 5.628819 5.714713 3.427687 5.392124 7.030750 42 H 5.099814 2.874881 3.935864 6.405325 5.620913 43 H 4.948971 5.461818 7.197636 5.796452 3.499177 44 H 6.491157 4.460856 5.035964 7.287599 6.982769 45 H 6.358548 6.879988 8.610887 6.914289 4.862309 46 H 4.565784 5.215004 6.215170 4.616427 3.711695 47 H 8.302437 8.732142 10.430354 8.657478 6.875670 48 H 7.044981 7.512721 8.580028 6.978158 6.136838 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643804 6.823305 0.000000 19 C 1.385238 2.783487 8.003019 0.000000 20 C 2.758806 1.391640 8.157803 2.425257 0.000000 21 C 3.768899 4.309883 6.818408 4.531570 4.997303 22 C 6.659991 7.299817 1.373659 8.012104 8.564897 23 C 2.368916 2.386606 8.652416 1.387237 1.386348 24 C 7.918184 7.803911 1.470273 9.269648 9.172508 25 C 4.903526 4.348024 7.244095 5.577262 5.081586 26 C 9.130860 9.162296 2.511287 10.496540 10.527557 27 C 8.118137 7.584774 2.481636 9.420159 8.956441 28 C 10.326388 10.156640 3.780551 11.684674 11.534961 29 C 9.439023 8.753245 3.761650 10.724022 10.114595 30 C 10.470747 9.979485 4.273668 11.794247 11.353730 31 C 11.816125 11.197155 5.702635 13.125224 12.561731 32 H 2.738015 3.851153 4.308383 3.967448 4.817849 33 H 4.139251 4.493005 3.619438 5.471714 5.749790 34 H 2.893076 4.125303 4.782666 4.170696 5.120298 35 H 4.560380 3.845823 4.092864 5.579834 4.996995 36 H 3.363687 3.002814 5.346068 4.145093 3.845491 37 H 4.539238 4.631414 4.297504 5.500452 5.576105 38 H 4.025095 2.908348 4.931042 5.081360 4.228724 39 H 3.351862 1.084131 6.616201 3.867547 2.149134 40 H 2.153121 3.866843 8.653295 1.083410 3.411367 41 H 3.842857 2.165887 8.927499 3.401013 1.084135 42 H 3.698957 4.801006 7.092564 4.389465 5.367670 43 H 7.578403 8.339439 2.219835 8.919544 9.591041 44 H 5.790829 4.899532 7.948277 6.361027 5.539928 45 H 9.254433 9.554151 2.745155 10.622522 10.893538 46 H 7.355353 6.624941 2.668190 8.612453 7.985058 47 H 11.257821 11.186784 4.656491 12.624882 12.563860 48 H 9.778491 8.835347 4.629256 11.008841 10.163576 21 22 23 24 25 21 C 0.000000 22 C 6.875234 0.000000 23 C 5.072220 8.852150 0.000000 24 C 7.805473 2.539337 9.806880 0.000000 25 C 2.089706 7.664069 5.631449 7.930129 0.000000 26 C 8.856838 3.029357 11.108790 1.403345 9.055430 27 C 7.956192 3.776024 9.766131 1.402929 7.724260 28 C 9.889524 4.412637 12.213304 2.425529 9.874001 29 C 9.088758 4.958483 11.000625 2.426025 8.664087 30 C 9.999743 5.220283 12.170210 2.803606 9.700482 31 C 11.223263 6.625636 13.440790 4.232593 10.773397 32 H 4.948978 4.213324 4.838778 5.688323 6.037987 33 H 3.201957 3.824661 6.133011 4.641611 3.870377 34 H 2.648004 4.605592 5.111620 6.043631 4.137128 35 H 6.404082 4.865804 5.735811 4.895377 6.522057 36 H 6.152032 5.780716 4.323259 6.395771 6.579453 37 H 7.008191 4.632909 5.936815 5.357869 7.591617 38 H 3.679111 5.669713 5.131059 5.619049 3.143053 39 H 4.692646 7.283793 3.373841 7.427710 4.288540 40 H 5.042642 8.511441 2.162419 9.983757 6.325025 41 H 5.782232 9.438070 2.144950 9.846268 5.548955 42 H 1.081164 6.942539 5.166428 8.195360 3.149279 43 H 7.612258 1.080614 9.823238 2.949013 8.470740 44 H 3.135246 8.483110 6.222877 8.492950 1.081409 45 H 9.018900 2.733374 11.352803 2.164891 9.444933 46 H 7.344710 4.039221 8.860524 2.146571 7.005239 47 H 10.746920 5.073337 13.203916 3.408825 10.792037 48 H 9.407823 5.900107 11.153526 3.409494 8.754844 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452976 2.453515 1.428987 32 H 6.809175 6.140482 8.076872 7.519658 8.393295 33 H 5.726166 4.944823 6.825733 6.182661 7.027745 34 H 7.074068 6.498608 8.291957 7.805389 8.620693 35 H 6.231083 4.686088 7.171664 5.872514 7.023184 36 H 7.688597 6.364446 8.747766 7.604580 8.716523 37 H 6.514674 5.553063 7.612957 6.804421 7.744670 38 H 6.945549 5.268656 7.798537 6.343829 7.541394 39 H 8.815717 7.029221 9.702214 8.105266 9.391220 40 H 11.151675 10.242922 12.388766 11.574202 12.588320 41 H 11.226563 9.500013 12.161313 10.580484 11.872524 42 H 9.177931 8.507976 10.291200 9.696583 10.532674 43 H 2.922755 4.322015 4.258669 5.322863 5.301751 44 H 9.617019 8.136385 10.323224 8.953754 10.023166 45 H 1.085013 3.404504 2.130823 3.874273 3.389199 46 H 3.393055 1.084185 3.873101 2.148079 3.398849 47 H 2.147264 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793720 0.000000 33 H 8.344613 3.257881 0.000000 34 H 9.981434 2.609195 1.779648 0.000000 35 H 8.265219 3.059496 4.253853 4.743348 0.000000 36 H 9.995895 2.499029 4.713869 4.530888 1.776340 37 H 9.054268 2.476450 4.852325 4.878295 1.774387 38 H 8.707925 4.034412 2.593439 3.459704 3.483180 39 H 10.540171 4.309243 4.529283 4.583337 3.537637 40 H 13.946047 4.494146 6.149469 4.651475 6.451248 41 H 13.017719 5.796692 6.603379 6.120597 5.557176 42 H 11.802504 4.912413 3.586326 2.548798 6.839672 43 H 6.636513 5.146414 4.666370 5.387855 5.922125 44 H 10.998433 6.969319 4.764617 5.189278 7.117447 45 H 4.581840 6.841813 5.922749 7.089292 6.698090 46 H 4.598653 5.572191 4.464855 5.996831 3.825739 47 H 2.674797 8.955082 7.710572 9.129053 8.192143 48 H 2.675887 8.048538 6.678098 8.332420 6.087760 36 37 38 39 40 36 H 0.000000 37 H 1.772622 0.000000 38 H 3.984334 4.817119 0.000000 39 H 3.153638 4.698820 2.421700 0.000000 40 H 4.950511 6.147370 6.059179 4.950864 0.000000 41 H 4.513230 6.281192 4.778154 2.500403 4.299669 42 H 6.418935 7.185379 4.509754 5.359468 4.681608 43 H 6.816076 5.593343 6.664958 8.344956 9.350603 44 H 7.263216 8.337612 3.667689 4.675063 7.143760 45 H 8.000788 6.729402 7.468139 9.319592 11.188571 46 H 5.531618 4.938031 4.364565 6.012992 9.487846 47 H 9.734430 8.528137 8.826518 10.759030 13.290921 48 H 7.849197 7.215773 6.434308 8.081271 11.917055 41 42 43 44 45 41 H 0.000000 42 H 6.242066 0.000000 43 H 10.483436 7.606868 0.000000 44 H 5.818833 4.166166 9.291873 0.000000 45 H 11.664072 9.217082 2.261066 10.089310 0.000000 46 H 8.481992 7.960959 4.792160 7.392540 4.297023 47 H 13.211984 11.101006 4.708321 11.248214 2.453837 48 H 10.525205 10.105349 6.344583 8.925054 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481268 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740314 0.0625463 0.0595601 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5819321152 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000004 0.000004 Rot= 1.000000 -0.000001 0.000000 -0.000001 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1635. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 1315 237. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 2801. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 5 cycles NFock= 5 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 0.000000460 -0.000002434 -0.000001260 2 9 0.000000240 -0.000001854 -0.000000189 3 9 -0.000000250 0.000001043 0.000000119 4 8 -0.000000046 0.000001041 0.000000553 5 7 0.000000298 -0.000000932 0.000002237 6 7 -0.000000418 -0.000000330 -0.000000897 7 7 -0.000000291 0.000000409 0.000003321 8 7 -0.000000076 -0.000000916 0.000004102 9 7 -0.000000591 0.000001627 -0.000000349 10 6 -0.000000136 0.000000158 0.000000133 11 6 0.000000275 -0.000000577 -0.000001174 12 6 0.000000222 -0.000001206 0.000001113 13 6 -0.000000074 0.000000235 0.000000264 14 6 -0.000000181 0.000000928 -0.000002142 15 6 0.000000494 -0.000000434 -0.000001784 16 6 0.000000316 -0.000000321 -0.000000254 17 6 -0.000000383 0.000001515 0.000000335 18 6 0.000000437 -0.000000952 -0.000001207 19 6 -0.000000189 -0.000000439 -0.000000235 20 6 -0.000000167 0.000001873 0.000000375 21 6 0.000000083 -0.000001138 0.000002762 22 6 0.000000201 -0.000002113 -0.000001673 23 6 -0.000000116 0.000000833 0.000000543 24 6 -0.000000007 -0.000000363 -0.000001028 25 6 -0.000000181 0.000000318 0.000003967 26 6 0.000000372 -0.000000900 -0.000001344 27 6 -0.000000042 0.000000928 -0.000000978 28 6 -0.000000076 -0.000000510 -0.000001111 29 6 -0.000000378 0.000001368 -0.000000513 30 6 -0.000000188 0.000000735 -0.000000695 31 6 0.000000209 0.000001502 -0.000000836 32 1 0.000000365 -0.000001029 -0.000001467 33 1 0.000000233 -0.000001144 0.000001082 34 1 0.000000281 -0.000001790 0.000000767 35 1 -0.000000213 0.000001517 -0.000001897 36 1 -0.000000117 0.000001181 -0.000002091 37 1 0.000000013 0.000000515 -0.000003129 38 1 -0.000000375 0.000001226 0.000001338 39 1 -0.000000414 0.000002273 0.000000579 40 1 0.000000285 -0.000001103 -0.000000157 41 1 -0.000000524 0.000002713 0.000000615 42 1 0.000000359 -0.000002199 0.000002783 43 1 0.000000633 -0.000002936 -0.000001652 44 1 -0.000000404 0.000000976 0.000004808 45 1 0.000000462 -0.000002013 -0.000001546 46 1 -0.000000205 0.000001385 -0.000000589 47 1 0.000000248 -0.000001043 -0.000001273 48 1 -0.000000444 0.000002376 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004808 RMS 0.000001289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000550 RMS 0.000000101 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= 2.82D-11 DEPred=-6.36D-11 R=-4.44D-01 Trust test=-4.44D-01 RLast= 2.40D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 ITU= -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 247 246 245 244 243 242 241 240 239 238 RFO step: Lambda=-1.71625396D-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: 0.43164 0.56836 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00005765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23676 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 -0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 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-3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00158 -0.00000 -0.00000 0.00000 -0.00000 0.00158 D122 -3.14130 -0.00000 -0.00000 0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000339 0.000006 NO RMS Displacement 0.000058 0.000004 NO Predicted change in Energy=-6.953068D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747691 -1.720636 2.572116 2 9 0 -3.568657 -1.110759 1.745535 3 9 0 -7.012496 -1.111362 -1.421932 4 8 0 -0.870883 0.268585 -1.268166 5 7 0 -2.116343 2.042199 0.709414 6 7 0 1.546294 -1.023614 0.239132 7 7 0 -1.807951 2.735990 -0.408304 8 7 0 -3.470163 3.763734 0.716409 9 7 0 8.641648 0.969629 -1.663878 10 6 0 -1.557698 -0.217233 -0.142869 11 6 0 -0.888945 -1.569595 0.262737 12 6 0 -1.426284 0.804075 1.011915 13 6 0 -3.036614 -0.461818 -0.473748 14 6 0 -0.805632 -2.526595 -0.929579 15 6 0 0.475059 -1.390115 0.874459 16 6 0 -3.968621 -0.892764 0.471588 17 6 0 -3.517911 -0.264019 -1.770255 18 6 0 2.648253 -0.974234 1.063731 19 6 0 -5.305129 -1.117949 0.185366 20 6 0 -4.850790 -0.476852 -2.109071 21 6 0 -3.108866 2.666798 1.363107 22 6 0 2.400796 -1.320580 2.369774 23 6 0 -5.723958 -0.900672 -1.119164 24 6 0 3.942799 -0.566298 0.498540 25 6 0 -2.650032 3.756342 -0.360040 26 6 0 5.123703 -0.597778 1.256071 27 6 0 4.007673 -0.131670 -0.833789 28 6 0 6.332101 -0.203709 0.705801 29 6 0 5.211348 0.264107 -1.395348 30 6 0 6.383494 0.231375 -0.627045 31 6 0 7.628207 0.638249 -1.199012 32 1 0 -1.532976 -2.012624 1.028649 33 1 0 -0.366485 1.026392 1.160690 34 1 0 -1.844454 0.412618 1.939172 35 1 0 -0.148438 -2.116477 -1.697665 36 1 0 -1.795893 -2.689963 -1.362424 37 1 0 -0.407220 -3.492196 -0.607309 38 1 0 -1.058941 1.225505 -1.330651 39 1 0 -2.811923 0.059057 -2.526922 40 1 0 -5.991246 -1.450650 0.954996 41 1 0 -5.211369 -0.319975 -3.119378 42 1 0 -3.524066 2.297258 2.290449 43 1 0 3.083839 -1.358076 3.206299 44 1 0 -2.663287 4.517468 -1.128126 45 1 0 5.106122 -0.939150 2.285833 46 1 0 3.095950 -0.108348 -1.420026 47 1 0 7.239294 -0.232955 1.299846 48 1 0 5.250595 0.600102 -2.426154 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436896 0.000000 3 F 8.748951 4.678982 0.000000 4 O 4.617851 4.273519 6.296611 0.000000 5 N 5.082448 3.622694 6.201605 2.933888 0.000000 6 N 2.562503 5.332876 8.718930 3.128014 4.799509 7 N 5.939337 4.747271 6.551096 2.775886 1.351201 8 N 7.163258 4.982919 6.394309 4.786529 2.190105 9 N 9.353915 12.846932 15.793711 9.546533 11.068753 10 C 3.866030 2.899726 5.673649 1.405001 2.478609 11 C 2.834541 3.096784 6.367572 2.392258 3.840714 12 C 3.678935 2.965560 6.387353 2.407071 1.449359 13 C 5.018254 2.372638 4.138672 2.419706 2.918368 14 C 3.914620 4.098186 6.385175 2.816368 5.027737 15 C 1.750889 4.145896 7.836747 3.025506 4.303880 16 C 5.228881 1.352935 3.591432 3.737842 3.478722 17 C 6.258856 3.616673 3.612679 2.746364 3.664941 18 C 2.538597 6.255674 9.976342 4.400756 5.650290 19 C 6.534252 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665478 21 C 5.965260 3.824605 6.104856 4.205186 1.342587 22 C 1.712817 6.005669 10.150413 5.144311 5.871083 23 C 7.495341 3.591094 1.340295 4.994166 5.001907 24 C 3.980067 7.633702 11.135700 5.195172 6.600146 25 C 7.080915 5.382006 6.622179 4.019268 2.089699 26 C 4.705556 8.721229 12.438762 6.561815 7.725708 27 C 4.975187 8.063021 11.079253 4.914183 6.679129 28 C 6.080283 9.996439 13.543610 7.483488 8.741872 29 C 6.293188 9.425704 12.301016 6.083562 7.828582 30 C 6.768105 10.318709 13.486562 7.282747 8.792749 31 C 8.193122 11.708934 14.746560 8.507406 10.028431 32 H 2.769294 2.339077 6.069824 3.304185 4.108992 33 H 3.283242 3.894016 7.443749 2.593845 2.073045 34 H 3.416228 2.308906 6.350448 3.354937 2.059554 35 H 4.380727 4.956309 6.942736 2.528818 5.192425 36 H 4.784352 3.911008 5.450548 3.101215 5.175767 37 H 3.818506 4.604540 7.068356 3.846451 5.940066 38 H 5.212990 4.606487 6.396413 0.977224 2.438638 39 H 6.468257 4.493885 4.498411 2.322930 3.858828 40 H 6.935506 2.570878 2.609187 5.840919 5.222564 41 H 8.358550 5.195308 2.598399 4.755335 5.460651 42 H 5.871178 3.451594 6.129405 4.880434 2.132232 43 H 2.447697 6.815474 11.109337 6.189239 6.696133 44 H 8.015018 6.383930 7.119387 4.613603 3.130920 45 H 4.437183 8.693282 12.674308 7.057911 7.971044 46 H 4.904181 7.445978 10.158087 3.987594 6.027219 47 H 6.780323 10.852695 14.535928 8.521807 9.646392 48 H 7.116507 9.905011 12.422600 6.238857 8.135306 6 7 8 9 10 6 N 0.000000 7 N 5.079838 0.000000 8 N 6.950636 2.254814 0.000000 9 N 7.611735 10.671955 12.655780 0.000000 10 C 3.229697 2.975669 4.499331 10.380211 0.000000 11 C 2.495805 4.453418 5.942466 10.049463 1.562252 12 C 3.574054 2.427959 3.608926 10.418759 1.547212 13 C 4.671923 3.426349 4.411318 11.825703 1.535088 14 C 3.025954 5.382487 7.026894 10.100192 2.552972 15 C 1.298271 4.886958 6.492451 8.871568 2.557872 16 C 5.521363 4.313996 4.689496 12.924690 2.578071 17 C 5.500981 3.711998 4.733769 12.222441 2.548138 18 C 1.377212 5.982507 7.746224 6.865802 4.440603 19 C 6.852284 5.237895 5.242130 14.222879 3.868109 20 C 6.836351 4.740658 5.279398 13.577054 3.844191 21 C 6.045906 2.198878 1.323639 12.252249 3.604403 22 C 2.314735 6.472018 7.940530 7.775837 4.816682 23 C 7.397070 5.391265 5.495962 14.497081 4.333354 24 C 2.453501 6.693175 8.587703 5.395767 5.548759 25 C 6.388752 1.323839 1.353296 11.703325 4.126700 26 C 3.743441 7.869687 9.652385 4.833095 6.836882 27 C 2.829331 6.498153 8.572941 4.834835 5.608748 28 C 4.877907 8.726024 10.574739 3.510855 7.935323 29 C 4.214543 7.506998 9.595600 3.512382 6.900752 30 C 5.071860 8.568588 10.553529 2.592162 7.968576 31 C 6.466816 9.698804 11.688084 1.163175 9.285911 32 H 3.329171 4.968881 6.100533 10.939218 2.143943 33 H 2.951359 2.731719 4.162120 9.440756 2.159828 34 H 4.055869 3.303034 3.920211 11.101828 2.194045 35 H 2.796006 5.287993 7.172064 9.316158 2.830289 36 H 4.063486 5.509216 6.983905 11.064617 2.767390 37 H 3.259843 6.386857 7.986386 10.144271 3.502097 38 H 3.782857 1.921797 4.055497 9.709683 1.934187 39 H 5.274210 3.558437 4.967606 11.522078 2.707974 40 H 7.583491 6.073425 5.796773 15.061137 4.731064 41 H 7.578965 5.317152 5.867005 13.988840 4.713754 42 H 6.398801 3.228128 2.151990 12.860945 4.013765 43 H 3.358569 7.331871 8.682593 7.747650 5.836292 44 H 7.091795 2.103190 2.149762 11.860681 4.960892 45 H 4.107127 8.280666 9.906203 5.634146 7.129253 46 H 2.447847 5.758653 7.916515 5.654756 4.826948 47 H 5.844699 9.673937 11.445803 3.492344 8.914524 48 H 4.843764 7.645705 9.794687 3.495262 7.227329 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073819 0.000000 15 C 1.505631 2.906625 3.874435 2.487229 0.000000 16 C 3.160083 3.103980 1.395713 3.825856 4.489539 17 C 3.570581 3.640906 1.397033 3.630764 4.920002 18 C 3.675298 4.446000 5.911355 4.279302 2.220709 19 C 4.439893 4.407130 2.451755 4.844880 5.827478 20 C 4.745079 4.807137 2.442487 4.685717 6.172533 21 C 4.907738 2.534592 3.628704 6.126388 5.435241 22 C 3.914589 4.583064 6.195846 4.756194 2.439111 23 C 5.072914 5.090939 2.798387 5.183579 6.530076 24 C 4.940442 5.564938 7.047586 5.331969 3.584022 25 C 5.644013 3.477888 4.237363 6.572784 6.146235 26 C 6.171149 6.702770 8.342753 6.607149 4.731100 27 C 5.219854 5.814648 7.061205 5.377058 4.120820 28 C 7.362436 7.829551 9.446204 7.682285 5.978373 29 C 6.582195 7.081288 8.330978 6.648986 5.506442 30 C 7.544771 8.000425 9.446822 7.705937 6.308196 31 C 8.919258 9.321990 10.745909 9.012129 7.718877 32 H 1.094381 2.818768 2.631183 2.151244 2.107960 33 H 2.796147 1.093038 3.466373 4.145575 2.574807 34 H 2.766333 1.089913 2.829852 4.236490 3.124676 35 H 2.165782 4.183819 3.546468 1.090898 2.744481 36 H 2.172309 4.240566 2.700697 1.093005 3.442452 37 H 2.164586 4.703011 4.014317 1.093149 2.718970 38 H 3.221859 2.408353 2.737249 3.781968 3.749285 39 H 3.759328 3.872778 2.130098 3.641745 4.947094 40 H 5.150422 5.091748 3.427674 5.621376 6.467090 41 H 5.628819 5.714713 3.427687 5.392116 7.030747 42 H 5.099807 2.874880 3.935848 6.405312 5.620921 43 H 4.948970 5.461815 7.197636 5.796456 3.499176 44 H 6.491158 4.460857 5.035958 7.287601 6.982772 45 H 6.358553 6.879973 8.610881 6.914310 4.862313 46 H 4.565778 5.215118 6.215201 4.616363 3.711692 47 H 8.302438 8.732158 10.430355 8.657480 6.875671 48 H 7.044975 7.512832 8.580058 6.978098 6.136835 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643816 6.823302 0.000000 19 C 1.385238 2.783487 8.003028 0.000000 20 C 2.758806 1.391640 8.157800 2.425257 0.000000 21 C 3.768882 4.309868 6.818443 4.531551 4.997285 22 C 6.660000 7.299812 1.373659 8.012114 8.564895 23 C 2.368916 2.386606 8.652419 1.387237 1.386348 24 C 7.918199 7.803909 1.470274 9.269659 9.172505 25 C 4.903516 4.348013 7.244122 5.577250 5.081572 26 C 9.130870 9.162288 2.511288 10.496548 10.527550 27 C 8.118162 7.584781 2.481637 9.420176 8.956443 28 C 10.326400 10.156635 3.780551 11.684683 11.534954 29 C 9.439049 8.753253 3.761651 10.724040 10.114595 30 C 10.470767 9.979487 4.273668 11.794261 11.353727 31 C 11.816147 11.197158 5.702635 13.125240 12.561728 32 H 2.738023 3.851162 4.308382 3.967457 4.817860 33 H 4.139252 4.493004 3.619468 5.471715 5.749789 34 H 2.893079 4.125305 4.782695 4.170700 5.120301 35 H 4.560366 3.845806 4.092860 5.579815 4.996973 36 H 3.363670 3.002812 5.346062 4.145072 3.845483 37 H 4.539233 4.631411 4.297490 5.500445 5.576100 38 H 4.025093 2.908344 4.931045 5.081358 4.228720 39 H 3.351862 1.084131 6.616192 3.867548 2.149134 40 H 2.153121 3.866843 8.653308 1.083410 3.411368 41 H 3.842857 2.165887 8.927492 3.401013 1.084135 42 H 3.698936 4.800989 7.092603 4.389442 5.367650 43 H 7.578413 8.339433 2.219835 8.919556 9.591040 44 H 5.790820 4.899523 7.948300 6.361015 5.539915 45 H 9.254436 9.554140 2.745156 10.622527 10.893530 46 H 7.355385 6.624956 2.668191 8.612474 7.985064 47 H 11.257829 11.186775 4.656491 12.624890 12.563850 48 H 9.778523 8.835361 4.629256 11.008862 10.163579 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072201 8.852154 0.000000 24 C 7.805535 2.539338 9.806883 0.000000 25 C 2.089705 7.664064 5.631435 7.930183 0.000000 26 C 8.856867 3.029356 11.108790 1.403345 9.055448 27 C 7.956313 3.776027 9.766138 1.402929 7.724385 28 C 9.889577 4.412638 12.213305 2.425529 9.874044 29 C 9.088892 4.958486 11.000632 2.426025 8.664229 30 C 9.999844 5.220285 12.170213 2.803607 9.700581 31 C 11.223378 6.625638 13.440794 4.232593 10.773513 32 H 4.948968 4.213324 4.838788 5.688320 6.037983 33 H 3.201962 3.824658 6.133011 4.641663 3.870379 34 H 2.648003 4.605599 5.111623 6.043675 4.137127 35 H 6.404076 4.865810 5.735788 4.895364 6.522057 36 H 6.152017 5.780719 4.323243 6.395759 6.579451 37 H 7.008183 4.632914 5.936808 5.357840 7.591617 38 H 3.679110 5.669698 5.131056 5.619066 3.143055 39 H 4.692634 7.283781 3.373841 7.427702 4.288531 40 H 5.042623 8.511456 2.162420 9.983771 6.325013 41 H 5.782215 9.438064 2.144950 9.846258 5.548942 42 H 1.081164 6.942553 5.166405 8.195424 3.149278 43 H 7.612264 1.080614 9.823244 2.949015 8.470733 44 H 3.135245 8.483103 6.222863 8.493002 1.081409 45 H 9.018886 2.733372 11.352801 2.164892 9.444904 46 H 7.344863 4.039225 8.860534 2.146571 7.005406 47 H 10.746953 5.073336 13.203914 3.408825 10.792057 48 H 9.407992 5.900110 11.153535 3.409494 8.755033 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809176 6.140477 8.076871 7.519652 8.393291 33 H 5.726184 4.944929 6.825770 6.182769 7.027821 34 H 7.074089 6.498689 8.291992 7.805474 8.620757 35 H 6.231089 4.686043 7.171661 5.872468 7.023159 36 H 7.688599 6.364409 8.747760 7.604541 8.716500 37 H 6.514672 5.552991 7.612940 6.804346 7.744622 38 H 6.945544 5.268717 7.798544 6.343894 7.541432 39 H 8.815703 7.029223 9.702202 8.105269 9.391215 40 H 11.151687 10.242941 12.388779 11.574222 12.588338 41 H 11.226551 9.500006 12.161300 10.580476 11.872513 42 H 9.177967 8.508094 10.291258 9.696715 10.532777 43 H 2.922753 4.322019 4.258669 5.322868 5.301755 44 H 9.617034 8.136512 10.323265 8.953902 10.023269 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793716 0.000000 33 H 8.344696 3.257876 0.000000 34 H 9.981504 2.609189 1.779648 0.000000 35 H 8.265190 3.059496 4.253865 4.743351 0.000000 36 H 9.995867 2.499028 4.713874 4.530883 1.776340 37 H 9.054213 2.476452 4.852331 4.878296 1.774386 38 H 8.707970 4.034413 2.593439 3.459705 3.483183 39 H 10.540167 4.309251 4.529281 4.583338 3.537622 40 H 13.946066 4.494153 6.149470 4.651478 6.451228 41 H 13.017708 5.796703 6.603377 6.120599 5.557154 42 H 11.802621 4.912399 3.586332 2.548796 6.839663 43 H 6.636517 5.146413 4.666362 5.387860 5.922132 44 H 10.998555 6.969317 4.764618 5.189277 7.117448 45 H 4.581839 6.841818 5.922730 7.089285 6.698115 46 H 4.598653 5.572184 4.464996 5.996934 3.825666 47 H 2.674798 8.955082 7.710590 9.129074 8.192149 48 H 2.675887 8.048529 6.678231 8.332523 6.087697 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984344 4.817122 0.000000 39 H 3.153646 4.698819 2.421696 0.000000 40 H 4.950487 6.147361 6.059177 4.950865 0.000000 41 H 4.513226 6.281188 4.778150 2.500402 4.299670 42 H 6.418913 7.185367 4.509753 5.359455 4.681583 43 H 6.816079 5.593350 6.664940 8.344944 9.350620 44 H 7.263218 8.337613 3.667692 4.675056 7.143748 45 H 8.000808 6.729432 7.468111 9.319574 11.188580 46 H 5.531563 4.937929 4.364662 6.013003 9.487868 47 H 9.734432 8.528134 8.826513 10.759014 13.290933 48 H 7.849143 7.215675 6.434400 8.081280 11.917078 41 42 43 44 45 41 H 0.000000 42 H 6.242046 0.000000 43 H 10.483431 7.606882 0.000000 44 H 5.818820 4.166165 9.291862 0.000000 45 H 11.664060 9.217077 2.261058 10.089277 0.000000 46 H 8.481989 7.961105 4.792166 7.392712 4.297024 47 H 13.211969 11.101045 4.708319 11.248230 2.453835 48 H 10.525198 10.105512 6.344590 8.925254 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740321 0.0625458 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5808805392 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000002 -0.000002 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 2.86D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 2.01D-15 for 2544 2086. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000461 -0.000002379 -0.000001521 2 9 0.000000299 -0.000001752 -0.000000382 3 9 -0.000000262 0.000001068 0.000000183 4 8 -0.000000176 0.000001133 0.000000528 5 7 0.000000191 -0.000000849 0.000002360 6 7 -0.000000114 -0.000000224 -0.000001005 7 7 -0.000000193 0.000000271 0.000003005 8 7 0.000000074 -0.000000834 0.000004054 9 7 -0.000000388 0.000001749 -0.000000434 10 6 -0.000000091 0.000000060 0.000000091 11 6 0.000000111 -0.000000324 -0.000001168 12 6 0.000000148 -0.000001052 0.000001065 13 6 -0.000000120 0.000000299 0.000000240 14 6 -0.000000101 0.000000846 -0.000002099 15 6 0.000000351 -0.000000770 -0.000001535 16 6 0.000000253 -0.000000523 -0.000000120 17 6 -0.000000277 0.000001515 0.000000453 18 6 0.000000238 -0.000000914 -0.000001294 19 6 0.000000029 -0.000000372 -0.000000072 20 6 -0.000000266 0.000001824 0.000000393 21 6 0.000000106 -0.000001284 0.000002962 22 6 0.000000396 -0.000002163 -0.000001569 23 6 -0.000000164 0.000000833 0.000000294 24 6 0.000000029 -0.000000368 -0.000001110 25 6 -0.000000301 0.000000392 0.000004063 26 6 0.000000301 -0.000001005 -0.000001316 27 6 -0.000000116 0.000000904 -0.000000785 28 6 0.000000131 -0.000000482 -0.000001190 29 6 -0.000000277 0.000001421 -0.000000541 30 6 -0.000000185 0.000000718 -0.000000707 31 6 -0.000000049 0.000001391 -0.000000691 32 1 0.000000249 -0.000001005 -0.000001535 33 1 0.000000174 -0.000001098 0.000001092 34 1 0.000000305 -0.000001860 0.000000786 35 1 -0.000000215 0.000001544 -0.000001868 36 1 -0.000000138 0.000001187 -0.000002103 37 1 0.000000011 0.000000528 -0.000003099 38 1 -0.000000279 0.000001170 0.000001381 39 1 -0.000000432 0.000002238 0.000000602 40 1 0.000000215 -0.000001091 -0.000000231 41 1 -0.000000522 0.000002711 0.000000649 42 1 0.000000329 -0.000002258 0.000002814 43 1 0.000000615 -0.000002899 -0.000001654 44 1 -0.000000329 0.000000923 0.000004748 45 1 0.000000416 -0.000001998 -0.000001607 46 1 -0.000000228 0.000001397 -0.000000534 47 1 0.000000221 -0.000001014 -0.000001341 48 1 -0.000000427 0.000002395 -0.000000249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004748 RMS 0.000001283 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 0.000000032 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= -6.55D-11 DEPred=-6.95D-11 R= 9.42D-01 Trust test= 9.42D-01 RLast= 1.36D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 248 247 246 245 244 243 242 241 240 239 RFO step: Lambda=-9.65924312D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.96748 0.03252 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 -0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 -0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 -0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 -0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 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0.00000 0.00000 0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 -0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 -0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 0.00000 0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 0.00000 0.00000 -3.13583 D87 3.13891 0.00000 -0.00000 0.00000 0.00000 3.13891 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05092 0.00000 0.00000 0.00001 0.00002 -3.05090 D90 0.09128 0.00000 0.00000 0.00001 0.00001 0.09129 D91 0.09493 0.00000 0.00000 0.00001 0.00001 0.09495 D92 -3.04606 -0.00000 0.00000 0.00001 0.00001 -3.04604 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 D96 -3.13993 0.00000 -0.00000 -0.00000 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-0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 -0.00000 -0.00000 3.13750 D120 -0.00281 0.00000 -0.00000 -0.00000 -0.00000 -0.00281 D121 0.00158 -0.00000 0.00000 -0.00000 -0.00000 0.00158 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000086 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-2.988793D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720602 2.572129 2 9 0 -3.568666 -1.110768 1.745528 3 9 0 -7.012484 -1.111380 -1.421962 4 8 0 -0.870878 0.268601 -1.268149 5 7 0 -2.116362 2.042202 0.709427 6 7 0 1.546298 -1.023607 0.239137 7 7 0 -1.807965 2.735999 -0.408285 8 7 0 -3.470197 3.763725 0.716414 9 7 0 8.641659 0.969583 -1.663903 10 6 0 -1.557699 -0.217224 -0.142859 11 6 0 -0.888942 -1.569584 0.262748 12 6 0 -1.426298 0.804081 1.011929 13 6 0 -3.036611 -0.461815 -0.473748 14 6 0 -0.805626 -2.526584 -0.929569 15 6 0 0.475063 -1.390099 0.874467 16 6 0 -3.968622 -0.892770 0.471580 17 6 0 -3.517900 -0.264014 -1.770258 18 6 0 2.648257 -0.974221 1.063734 19 6 0 -5.305127 -1.117962 0.185348 20 6 0 -4.850776 -0.476854 -2.109084 21 6 0 -3.108897 2.666790 1.363112 22 6 0 2.400800 -1.320552 2.369781 23 6 0 -5.723948 -0.900683 -1.119184 24 6 0 3.942805 -0.566296 0.498537 25 6 0 -2.650056 3.756344 -0.360026 26 6 0 5.123712 -0.597789 1.256063 27 6 0 4.007677 -0.131667 -0.833791 28 6 0 6.332112 -0.203732 0.705787 29 6 0 5.211353 0.264098 -1.395356 30 6 0 6.383502 0.231353 -0.627058 31 6 0 7.628217 0.638214 -1.199032 32 1 0 -1.532970 -2.012615 1.028659 33 1 0 -0.366501 1.026404 1.160711 34 1 0 -1.844472 0.412619 1.939182 35 1 0 -0.148436 -2.116463 -1.697657 36 1 0 -1.795887 -2.689958 -1.362411 37 1 0 -0.407207 -3.492182 -0.607300 38 1 0 -1.058942 1.225520 -1.330634 39 1 0 -2.811910 0.059068 -2.526919 40 1 0 -5.991247 -1.450669 0.954973 41 1 0 -5.211349 -0.319976 -3.119393 42 1 0 -3.524103 2.297243 2.290449 43 1 0 3.083843 -1.358039 3.206306 44 1 0 -2.663309 4.517473 -1.128110 45 1 0 5.106132 -0.939165 2.285824 46 1 0 3.095951 -0.108336 -1.420024 47 1 0 7.239307 -0.232989 1.299828 48 1 0 5.250598 0.600093 -2.426161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436906 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617840 4.273519 6.296612 0.000000 5 N 5.082438 3.622694 6.201605 2.933888 0.000000 6 N 2.562503 5.332886 8.718928 3.128011 4.799525 7 N 5.939323 4.747273 6.551098 2.775888 1.351201 8 N 7.163249 4.982916 6.394302 4.786527 2.190105 9 N 9.353915 12.846949 15.793705 9.546537 11.068795 10 C 3.866024 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096785 6.367571 2.392258 3.840714 12 C 3.678925 2.965561 6.387354 2.407070 1.449359 13 C 5.018255 2.372638 4.138672 2.419706 2.918367 14 C 3.914626 4.098179 6.385165 2.816372 5.027737 15 C 1.750890 4.145903 7.836748 3.025500 4.303883 16 C 5.228887 1.352935 3.591432 3.737841 3.478721 17 C 6.258856 3.616673 3.612679 2.746364 3.664940 18 C 2.538598 6.255687 9.976343 4.400750 5.650304 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402941 4.111410 2.355364 4.135512 4.665476 21 C 5.965252 3.824601 6.104850 4.205184 1.342587 22 C 1.712817 6.005683 10.150418 5.144300 5.871085 23 C 7.495347 3.591094 1.340295 4.994167 5.001907 24 C 3.980067 7.633717 11.135698 5.195169 6.600170 25 C 7.080903 5.382006 6.622177 4.019268 2.089699 26 C 4.705556 8.721247 12.438763 6.561813 7.725738 27 C 4.975187 8.063033 11.079247 4.914182 6.679153 28 C 6.080283 9.996458 13.543610 7.483488 8.741907 29 C 6.293188 9.425717 12.301009 6.083563 7.828612 30 C 6.768105 10.318726 13.486557 7.282748 8.792784 31 C 8.193122 11.708952 14.746555 8.507409 10.028470 32 H 2.769296 2.339079 6.069830 3.304185 4.108990 33 H 3.283227 3.894018 7.443750 2.593844 2.073045 34 H 3.416223 2.308908 6.350450 3.354936 2.059554 35 H 4.380733 4.956301 6.942719 2.528819 5.192425 36 H 4.784356 3.910994 5.450536 3.101225 5.175766 37 H 3.818515 4.604536 7.068350 3.846453 5.940066 38 H 5.212977 4.606488 6.396413 0.977224 2.438638 39 H 6.468253 4.493885 4.498411 2.322931 3.858827 40 H 6.935517 2.570878 2.609188 5.840919 5.222564 41 H 8.358551 5.195308 2.598399 4.755335 5.460650 42 H 5.871174 3.451588 6.129397 4.880432 2.132232 43 H 2.447698 6.815489 11.109344 6.189227 6.696132 44 H 8.015004 6.383930 7.119386 4.613603 3.130920 45 H 4.437183 8.693301 12.674312 7.057909 7.971072 46 H 4.904182 7.445986 10.158078 3.987591 6.027237 47 H 6.780323 10.852715 14.535930 8.521808 9.646430 48 H 7.116507 9.905022 12.422589 6.238858 8.135336 6 7 8 9 10 6 N 0.000000 7 N 5.079850 0.000000 8 N 6.950652 2.254814 0.000000 9 N 7.611735 10.671993 12.655836 0.000000 10 C 3.229702 2.975670 4.499329 10.380221 0.000000 11 C 2.495805 4.453419 5.942465 10.049463 1.562252 12 C 3.574070 2.427960 3.608926 10.418791 1.547212 13 C 4.671924 3.426350 4.411312 11.825708 1.535088 14 C 3.025947 5.382490 7.026890 10.100179 2.552972 15 C 1.298271 4.886958 6.492454 8.871568 2.557872 16 C 5.521367 4.313997 4.689490 12.924699 2.578071 17 C 5.500978 3.711998 4.733762 12.222437 2.548138 18 C 1.377212 5.982516 7.746241 6.865802 4.440606 19 C 6.852286 5.237897 5.242124 14.222884 3.868109 20 C 6.836347 4.740659 5.279390 13.577046 3.844191 21 C 6.045924 2.198878 1.323639 12.252302 3.604401 22 C 2.314735 6.472014 7.940535 7.775837 4.816680 23 C 7.397069 5.391267 5.495955 14.497078 4.333354 24 C 2.453501 6.693193 8.587732 5.395767 5.548764 25 C 6.388765 1.323839 1.353296 11.703373 4.126700 26 C 3.743440 7.869710 9.652424 4.833095 6.836890 27 C 2.829331 6.498173 8.572970 4.834835 5.608754 28 C 4.877906 8.726054 10.574785 3.510855 7.935332 29 C 4.214543 7.507025 9.595638 3.512382 6.900759 30 C 5.071860 8.568619 10.553575 2.592162 7.968585 31 C 6.466816 9.698840 11.688136 1.163175 9.285921 32 H 3.329170 4.968880 6.100529 10.939217 2.143944 33 H 2.951380 2.731718 4.162121 9.440795 2.159829 34 H 4.055887 3.303034 3.920211 11.101863 2.194045 35 H 2.796002 5.287996 7.172060 9.316146 2.830288 36 H 4.063481 5.509221 6.983900 11.064606 2.767391 37 H 3.259831 6.386859 7.986383 10.144247 3.502097 38 H 3.782859 1.921799 4.055496 9.709697 1.934187 39 H 5.274204 3.558437 4.967599 11.522069 2.707974 40 H 7.583495 6.073427 5.796768 15.061144 4.731064 41 H 7.578959 5.317153 5.866997 13.988826 4.713754 42 H 6.398820 3.228127 2.151990 12.861001 4.013761 43 H 3.358569 7.331863 8.682596 7.747650 5.836290 44 H 7.091807 2.103190 2.149761 11.860729 4.960893 45 H 4.107125 8.280688 9.906242 5.634146 7.129260 46 H 2.447848 5.758667 7.916535 5.654756 4.826952 47 H 5.844698 9.673969 11.445854 3.492344 8.914534 48 H 4.843765 7.645733 9.794724 3.495262 7.227336 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904865 3.073815 0.000000 15 C 1.505631 2.906629 3.874435 2.487229 0.000000 16 C 3.160083 3.103981 1.395712 3.825848 4.489543 17 C 3.570581 3.640906 1.397033 3.630759 4.920000 18 C 3.675298 4.446014 5.911357 4.279298 2.220709 19 C 4.439893 4.407131 2.451755 4.844871 5.827482 20 C 4.745079 4.807137 2.442487 4.685711 6.172532 21 C 4.907736 2.534592 3.628699 6.126384 5.435245 22 C 3.914589 4.583067 6.195848 4.756195 2.439111 23 C 5.072914 5.090939 2.798387 5.183570 6.530077 24 C 4.940441 5.564959 7.047589 5.331961 3.584021 25 C 5.644013 3.477888 4.237361 6.572784 6.146236 26 C 6.171147 6.702795 8.342758 6.607138 4.731100 27 C 5.219854 5.814670 7.061205 5.377051 4.120820 28 C 7.362435 7.829580 9.446210 7.682273 5.978373 29 C 6.582195 7.081314 8.330979 6.648977 5.506442 30 C 7.544771 8.000454 9.446826 7.705925 6.308196 31 C 8.919258 9.322022 10.745913 9.012117 7.718877 32 H 1.094381 2.818765 2.631187 2.151244 2.107960 33 H 2.796147 1.093038 3.466373 4.145579 2.574811 34 H 2.766333 1.089913 2.829852 4.236490 3.124684 35 H 2.165782 4.183821 3.546459 1.090898 2.744482 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164586 4.703012 4.014315 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781971 3.749280 39 H 3.759329 3.872778 2.130098 3.641744 4.947090 40 H 5.150421 5.091749 3.427674 5.621366 6.467095 41 H 5.628819 5.714713 3.427687 5.392110 7.030744 42 H 5.099805 2.874880 3.935840 6.405306 5.620927 43 H 4.948971 5.461815 7.197637 5.796458 3.499177 44 H 6.491158 4.460857 5.035957 7.287602 6.982772 45 H 6.358551 6.879997 8.610887 6.914299 4.862311 46 H 4.565779 5.215135 6.215200 4.616359 3.711693 47 H 8.302436 8.732188 10.430361 8.657467 6.875670 48 H 7.044975 7.512856 8.580058 6.978091 6.136836 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643823 6.823299 0.000000 19 C 1.385238 2.783487 8.003034 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768876 4.309862 6.818462 4.531545 4.997278 22 C 6.660008 7.299809 1.373659 8.012123 8.564894 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918207 7.803905 1.470273 9.269664 9.172500 25 C 4.903514 4.348010 7.244133 5.577248 5.081569 26 C 9.130880 9.162286 2.511288 10.496556 10.527547 27 C 8.118166 7.584774 2.481637 9.420178 8.956434 28 C 10.326410 10.156632 3.780551 11.684691 11.534950 29 C 9.439054 8.753246 3.761651 10.724042 10.114586 30 C 10.470775 9.979482 4.273668 11.794266 11.353720 31 C 11.816156 11.197153 5.702635 13.125245 12.561721 32 H 2.738027 3.851168 4.308382 3.967462 4.817866 33 H 4.139253 4.493003 3.619485 5.471716 5.749789 34 H 2.893080 4.125305 4.782713 4.170701 5.120301 35 H 4.560355 3.845794 4.092858 5.579801 4.996958 36 H 3.363657 3.002811 5.346059 4.145058 3.845477 37 H 4.539229 4.631409 4.297481 5.500439 5.576097 38 H 4.025093 2.908343 4.931043 5.081358 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653315 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698928 4.800981 7.092626 4.389433 5.367641 43 H 7.578422 8.339431 2.219835 8.919566 9.591040 44 H 5.790819 4.899521 7.948309 6.361014 5.539913 45 H 9.254448 9.554139 2.745156 10.622537 10.893529 46 H 7.355386 6.624948 2.668191 8.612473 7.985053 47 H 11.257841 11.186774 4.656490 12.624899 12.563847 48 H 9.778526 8.835353 4.629256 11.008862 10.163568 21 22 23 24 25 21 C 0.000000 22 C 6.875249 0.000000 23 C 5.072194 8.852158 0.000000 24 C 7.805565 2.539338 9.806883 0.000000 25 C 2.089705 7.664063 5.631433 7.930206 0.000000 26 C 8.856906 3.029357 11.108792 1.403345 9.055478 27 C 7.956342 3.776027 9.766133 1.402929 7.724409 28 C 9.889622 4.412638 12.213306 2.425529 9.874082 29 C 9.088929 4.958486 11.000627 2.426025 8.664262 30 C 9.999888 5.220285 12.170211 2.803607 9.700620 31 C 11.223427 6.625638 13.440792 4.232593 10.773558 32 H 4.948964 4.213325 4.838794 5.688319 6.037982 33 H 3.201963 3.824658 6.133011 4.641690 3.870379 34 H 2.648002 4.605608 5.111624 6.043699 4.137127 35 H 6.404073 4.865813 5.735773 4.895358 6.522057 36 H 6.152010 5.780719 4.323232 6.395752 6.579453 37 H 7.008180 4.632914 5.936803 5.357825 7.591617 38 H 3.679109 5.669688 5.131056 5.619069 3.143055 39 H 4.692628 7.283774 3.373841 7.427694 4.288528 40 H 5.042618 8.511467 2.162420 9.983779 6.325012 41 H 5.782208 9.438061 2.144950 9.846250 5.548939 42 H 1.081164 6.942565 5.166396 8.195458 3.149278 43 H 7.612270 1.080614 9.823250 2.949014 8.470729 44 H 3.135245 8.483099 6.222862 8.493022 1.081409 45 H 9.018925 2.733373 11.352806 2.164892 9.444934 46 H 7.344883 4.039224 8.860527 2.146571 7.005422 47 H 10.747002 5.073337 13.203917 3.408825 10.792099 48 H 9.408028 5.900110 11.153528 3.409494 8.755065 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788995 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809174 6.140477 8.076869 7.519652 8.393290 33 H 5.726214 4.944957 6.825804 6.182802 7.027856 34 H 7.074118 6.498713 8.292024 7.805502 8.620788 35 H 6.231081 4.686037 7.171651 5.872460 7.023149 36 H 7.688590 6.364404 8.747749 7.604534 8.716490 37 H 6.514652 5.552977 7.612918 6.804329 7.744600 38 H 6.945549 5.268722 7.798553 6.343903 7.541442 39 H 8.815696 7.029212 9.702194 8.105258 9.391206 40 H 11.151698 10.242945 12.388790 11.574226 12.588345 41 H 11.226543 9.499993 12.161291 10.580461 11.872501 42 H 9.178010 8.508125 10.291307 9.696753 10.532825 43 H 2.922754 4.322019 4.258670 5.322868 5.301754 44 H 9.617062 8.136534 10.323301 8.953933 10.023306 45 H 1.085013 3.404505 2.130822 3.874274 3.389199 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344734 3.257872 0.000000 34 H 9.981538 2.609185 1.779648 0.000000 35 H 8.265179 3.059497 4.253873 4.743352 0.000000 36 H 9.995857 2.499027 4.713877 4.530879 1.776339 37 H 9.054190 2.476453 4.852334 4.878296 1.774386 38 H 8.707983 4.034413 2.593438 3.459705 3.483184 39 H 10.540158 4.309257 4.529280 4.583338 3.537612 40 H 13.946073 4.494157 6.149471 4.651479 6.451215 41 H 13.017694 5.796709 6.603377 6.120600 5.557139 42 H 11.802673 4.912393 3.586334 2.548796 6.839658 43 H 6.636517 5.146414 4.666359 5.387868 5.922136 44 H 10.998599 6.969317 4.764619 5.189277 7.117449 45 H 4.581839 6.841815 5.922757 7.089314 6.698107 46 H 4.598653 5.572185 4.465020 5.996952 3.825663 47 H 2.674798 8.955079 7.710625 9.129108 8.192138 48 H 2.675887 8.048529 6.678263 8.332550 6.087689 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984353 4.817124 0.000000 39 H 3.153653 4.698820 2.421695 0.000000 40 H 4.950470 6.147354 6.059177 4.950865 0.000000 41 H 4.513223 6.281185 4.778149 2.500402 4.299670 42 H 6.418901 7.185362 4.509751 5.359448 4.681575 43 H 6.816080 5.593352 6.664928 8.344937 9.350634 44 H 7.263222 8.337615 3.667693 4.675054 7.143748 45 H 8.000797 6.729411 7.468116 9.319568 11.188594 46 H 5.531561 4.937920 4.364664 6.012991 9.487868 47 H 9.734420 8.528110 8.826523 10.759008 13.290945 48 H 7.849137 7.215659 6.434410 8.081268 11.917079 41 42 43 44 45 41 H 0.000000 42 H 6.242037 0.000000 43 H 10.483428 7.606895 0.000000 44 H 5.818818 4.166165 9.291855 0.000000 45 H 11.664055 9.217121 2.261061 10.089304 0.000000 46 H 8.481974 7.961127 4.792165 7.392726 4.297024 47 H 13.211961 11.101100 4.708320 11.248270 2.453835 48 H 10.525181 10.105549 6.344588 8.925286 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740322 0.0625456 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5804354419 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 -0.000002 Rot= 1.000000 0.000001 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 382. Iteration 1 A*A^-1 deviation from orthogonality is 2.67D-15 for 1452 737. Iteration 1 A^-1*A deviation from unit magnitude is 3.22D-15 for 382. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 2359 2252. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000489 -0.000002412 -0.000001693 2 9 0.000000359 -0.000001730 -0.000000336 3 9 -0.000000165 0.000001097 0.000000253 4 8 -0.000000218 0.000001117 0.000000421 5 7 -0.000000025 -0.000000671 0.000002372 6 7 0.000000148 -0.000000226 -0.000001181 7 7 -0.000000028 0.000000318 0.000002789 8 7 0.000000016 -0.000000835 0.000004215 9 7 -0.000000231 0.000001807 -0.000000507 10 6 0.000000004 0.000000018 0.000000178 11 6 0.000000021 -0.000000215 -0.000001232 12 6 0.000000127 -0.000001014 0.000001098 13 6 -0.000000033 0.000000355 0.000000125 14 6 -0.000000050 0.000000791 -0.000002132 15 6 0.000000155 -0.000000840 -0.000001216 16 6 0.000000041 -0.000000625 -0.000000056 17 6 -0.000000297 0.000001512 0.000000418 18 6 0.000000166 -0.000000895 -0.000001244 19 6 0.000000083 -0.000000345 -0.000000063 20 6 -0.000000362 0.000001778 0.000000481 21 6 0.000000103 -0.000001352 0.000003130 22 6 0.000000474 -0.000002155 -0.000001507 23 6 -0.000000176 0.000000844 0.000000171 24 6 0.000000126 -0.000000357 -0.000001102 25 6 -0.000000201 0.000000166 0.000004054 26 6 0.000000258 -0.000001029 -0.000001313 27 6 -0.000000122 0.000000875 -0.000000750 28 6 0.000000155 -0.000000435 -0.000001240 29 6 -0.000000129 0.000001418 -0.000000512 30 6 -0.000000031 0.000000801 -0.000000829 31 6 -0.000000491 0.000001231 -0.000000479 32 1 0.000000215 -0.000001007 -0.000001534 33 1 0.000000148 -0.000001102 0.000001090 34 1 0.000000321 -0.000001868 0.000000764 35 1 -0.000000221 0.000001557 -0.000001844 36 1 -0.000000153 0.000001191 -0.000002109 37 1 0.000000002 0.000000534 -0.000003077 38 1 -0.000000259 0.000001215 0.000001387 39 1 -0.000000417 0.000002234 0.000000610 40 1 0.000000201 -0.000001084 -0.000000271 41 1 -0.000000515 0.000002716 0.000000660 42 1 0.000000329 -0.000002238 0.000002782 43 1 0.000000575 -0.000002885 -0.000001706 44 1 -0.000000308 0.000000937 0.000004693 45 1 0.000000396 -0.000001957 -0.000001654 46 1 -0.000000239 0.000001376 -0.000000530 47 1 0.000000196 -0.000000984 -0.000001351 48 1 -0.000000437 0.000002372 -0.000000226 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004693 RMS 0.000001282 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 0.000000033 Search for a local minimum. Step number 249 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 249 DE= 1.14D-11 DEPred=-2.99D-12 R=-3.80D+00 Trust test=-3.80D+00 RLast= 5.15D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 ITU= 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 249 248 247 246 245 244 243 242 241 240 RFO step: Lambda=-1.81507969D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825946D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005352 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10103 -0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10996 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 -0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 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0.00000 -0.00281 D121 0.00158 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000351 0.000006 NO RMS Displacement 0.000054 0.000004 NO Predicted change in Energy=-1.865421D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747692 -1.720629 2.572110 2 9 0 -3.568659 -1.110777 1.745523 3 9 0 -7.012490 -1.111359 -1.421953 4 8 0 -0.870881 0.268610 -1.268154 5 7 0 -2.116358 2.042196 0.709443 6 7 0 1.546299 -1.023610 0.239126 7 7 0 -1.807968 2.736001 -0.408267 8 7 0 -3.470193 3.763719 0.716451 9 7 0 8.641664 0.969576 -1.663896 10 6 0 -1.557699 -0.217223 -0.142865 11 6 0 -0.888942 -1.569587 0.262729 12 6 0 -1.426292 0.804072 1.011931 13 6 0 -3.036612 -0.461810 -0.473751 14 6 0 -0.805626 -2.526576 -0.929596 15 6 0 0.475062 -1.390109 0.874451 16 6 0 -3.968621 -0.892770 0.471578 17 6 0 -3.517906 -0.263999 -1.770258 18 6 0 2.648256 -0.974227 1.063727 19 6 0 -5.305127 -1.117956 0.185350 20 6 0 -4.850784 -0.476834 -2.109080 21 6 0 -3.108889 2.666780 1.363139 22 6 0 2.400796 -1.320572 2.369770 23 6 0 -5.723953 -0.900667 -1.119179 24 6 0 3.942805 -0.566297 0.498535 25 6 0 -2.650059 3.756345 -0.359995 26 6 0 5.123692 -0.597690 1.256096 27 6 0 4.007697 -0.131765 -0.833824 28 6 0 6.332093 -0.203635 0.705821 29 6 0 5.211375 0.263998 -1.395386 30 6 0 6.383505 0.231350 -0.627056 31 6 0 7.628221 0.638209 -1.199027 32 1 0 -1.532971 -2.012625 1.028636 33 1 0 -0.366495 1.026394 1.160710 34 1 0 -1.844462 0.412603 1.939183 35 1 0 -0.148434 -2.116449 -1.697680 36 1 0 -1.795887 -2.689943 -1.362442 37 1 0 -0.407211 -3.492178 -0.607336 38 1 0 -1.058946 1.225529 -1.330632 39 1 0 -2.811918 0.059087 -2.526919 40 1 0 -5.991244 -1.450668 0.954975 41 1 0 -5.211361 -0.319948 -3.119386 42 1 0 -3.524088 2.297226 2.290476 43 1 0 3.083838 -1.358076 3.206295 44 1 0 -2.663318 4.517479 -1.128073 45 1 0 5.106098 -0.938979 2.285885 46 1 0 3.095986 -0.108507 -1.420082 47 1 0 7.239274 -0.232814 1.299889 48 1 0 5.250635 0.599917 -2.426216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436896 0.000000 3 F 8.748952 4.678983 0.000000 4 O 4.617843 4.273519 6.296612 0.000000 5 N 5.082436 3.622689 6.201602 2.933890 0.000000 6 N 2.562503 5.332881 8.718930 3.128016 4.799523 7 N 5.939326 4.747267 6.551091 2.775888 1.351201 8 N 7.163246 4.982910 6.394296 4.786530 2.190105 9 N 9.353917 12.846945 15.793713 9.546544 11.068798 10 C 3.866024 2.899726 5.673649 1.405001 2.478609 11 C 2.834541 3.096784 6.367571 2.392258 3.840714 12 C 3.678924 2.965559 6.387353 2.407071 1.449359 13 C 5.018252 2.372638 4.138672 2.419706 2.918366 14 C 3.914625 4.098183 6.385171 2.816370 5.027737 15 C 1.750889 4.145899 7.836747 3.025503 4.303882 16 C 5.228880 1.352935 3.591432 3.737841 3.478718 17 C 6.258854 3.616673 3.612679 2.746365 3.664940 18 C 2.538598 6.255679 9.976343 4.400754 5.650298 19 C 6.534252 2.334420 2.344899 4.868036 4.519899 20 C 7.402937 4.111410 2.355364 4.135512 4.665476 21 C 5.965247 3.824596 6.104848 4.205187 1.342587 22 C 1.712817 6.005672 10.150413 5.144304 5.871080 23 C 7.495340 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633710 11.135701 5.195174 6.600164 25 C 7.080903 5.381998 6.622168 4.019269 2.089699 26 C 4.705557 8.721225 12.438758 6.561800 7.725681 27 C 4.975189 8.063043 11.079261 4.914211 6.679208 28 C 6.080284 9.996439 13.543607 7.483478 8.741859 29 C 6.293190 9.425726 12.301023 6.083588 7.828662 30 C 6.768107 10.318721 13.486563 7.282755 8.792784 31 C 8.193123 11.708947 14.746562 8.507415 10.028472 32 H 2.769294 2.339078 6.069827 3.304185 4.108990 33 H 3.283230 3.894017 7.443748 2.593843 2.073045 34 H 3.416216 2.308906 6.350450 3.354937 2.059554 35 H 4.380732 4.956306 6.942730 2.528820 5.192427 36 H 4.784355 3.911002 5.450542 3.101219 5.175766 37 H 3.818515 4.604538 7.068352 3.846453 5.940066 38 H 5.212982 4.606486 6.396410 0.977224 2.438641 39 H 6.468253 4.493885 4.498411 2.322931 3.858829 40 H 6.935507 2.570878 2.609187 5.840919 5.222560 41 H 8.358549 5.195308 2.598399 4.755336 5.460650 42 H 5.871165 3.451586 6.129399 4.880434 2.132232 43 H 2.447697 6.815477 11.109338 6.189233 6.696130 44 H 8.015007 6.383922 7.119374 4.613604 3.130920 45 H 4.437184 8.693268 12.674302 7.057885 7.970974 46 H 4.904184 7.446012 10.158100 3.987648 6.027348 47 H 6.780323 10.852687 14.535922 8.521789 9.646353 48 H 7.116509 9.905041 12.422610 6.238898 8.135423 6 7 8 9 10 6 N 0.000000 7 N 5.079852 0.000000 8 N 6.950651 2.254814 0.000000 9 N 7.611734 10.672004 12.655844 0.000000 10 C 3.229702 2.975669 4.499329 10.380223 0.000000 11 C 2.495805 4.453419 5.942464 10.049462 1.562252 12 C 3.574066 2.427960 3.608926 10.418790 1.547212 13 C 4.671926 3.426347 4.411311 11.825712 1.535088 14 C 3.025950 5.382489 7.026891 10.100177 2.552973 15 C 1.298271 4.886960 6.492453 8.871567 2.557872 16 C 5.521367 4.313992 4.689486 12.924700 2.578071 17 C 5.500982 3.711995 4.733762 12.222446 2.548138 18 C 1.377212 5.982515 7.746235 6.865803 4.440605 19 C 6.852287 5.237890 5.242118 14.222886 3.868109 20 C 6.836351 4.740654 5.279388 13.577056 3.844191 21 C 6.045920 2.198878 1.323639 12.252303 3.604401 22 C 2.314734 6.472015 7.940529 7.775840 4.816679 23 C 7.397071 5.391261 5.495950 14.497085 4.333354 24 C 2.453501 6.693194 8.587727 5.395767 5.548764 25 C 6.388767 1.323839 1.353296 11.703387 4.126699 26 C 3.743445 7.869658 9.652356 4.833095 6.836873 27 C 2.829327 6.498241 8.573039 4.834834 5.608775 28 C 4.877909 8.726010 10.574726 3.510855 7.935318 29 C 4.214540 7.507088 9.595703 3.512382 6.900778 30 C 5.071859 8.568627 10.553578 2.592161 7.968586 31 C 6.466815 9.698850 11.688142 1.163175 9.285923 32 H 3.329170 4.968879 6.100527 10.939216 2.143943 33 H 2.951375 2.731719 4.162121 9.440792 2.159828 34 H 4.055879 3.303033 3.920211 11.101857 2.194045 35 H 2.796003 5.287997 7.172063 9.316143 2.830289 36 H 4.063483 5.509217 6.983899 11.064603 2.767390 37 H 3.259835 6.386859 7.986383 10.144246 3.502097 38 H 3.782865 1.921800 4.055499 9.709708 1.934187 39 H 5.274210 3.558436 4.967602 11.522080 2.707975 40 H 7.583494 6.073420 5.796760 15.061145 4.731064 41 H 7.578965 5.317149 5.866996 13.988839 4.713754 42 H 6.398814 3.228127 2.151989 12.860997 4.013763 43 H 3.358569 7.331868 8.682594 7.747655 5.836290 44 H 7.091810 2.103190 2.149761 11.860748 4.960891 45 H 4.107134 8.280594 9.906122 5.634145 7.129231 46 H 2.447839 5.758798 7.916667 5.654755 4.826995 47 H 5.844702 9.673895 11.445757 3.492344 8.914511 48 H 4.843759 7.645839 9.794838 3.495262 7.227367 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526274 2.530383 0.000000 14 C 1.531146 3.904865 3.073817 0.000000 15 C 1.505631 2.906627 3.874435 2.487229 0.000000 16 C 3.160083 3.103979 1.395713 3.825852 4.489540 17 C 3.570581 3.640906 1.397033 3.630761 4.920001 18 C 3.675298 4.446006 5.911356 4.279302 2.220710 19 C 4.439893 4.407130 2.451755 4.844876 5.827480 20 C 4.745079 4.807137 2.442487 4.685715 6.172533 21 C 4.907736 2.534592 3.628699 6.126385 5.435243 22 C 3.914589 4.583061 6.195845 4.756197 2.439111 23 C 5.072914 5.090939 2.798387 5.183575 6.530077 24 C 4.940442 5.564951 7.047590 5.331965 3.584022 25 C 5.644013 3.477888 4.237357 6.572783 6.146237 26 C 6.171153 6.702749 8.342745 6.607168 4.731103 27 C 5.219850 5.814709 7.061224 5.377023 4.120818 28 C 7.362439 7.829542 9.446200 7.682297 5.978375 29 C 6.582191 7.081347 8.330996 6.648952 5.506440 30 C 7.544771 8.000451 9.446829 7.705926 6.308196 31 C 8.919257 9.322019 10.745917 9.012116 7.718877 32 H 1.094381 2.818766 2.631185 2.151244 2.107960 33 H 2.796148 1.093038 3.466373 4.145578 2.574811 34 H 2.766333 1.089913 2.829854 4.236490 3.124678 35 H 2.165782 4.183821 3.546464 1.090898 2.744481 36 H 2.172309 4.240565 2.700694 1.093005 3.442452 37 H 2.164586 4.703011 4.014315 1.093149 2.718969 38 H 3.221859 2.408354 2.737247 3.781969 3.749285 39 H 3.759328 3.872779 2.130098 3.641744 4.947093 40 H 5.150421 5.091747 3.427674 5.621372 6.467092 41 H 5.628819 5.714713 3.427687 5.392113 7.030746 42 H 5.099804 2.874880 3.935843 6.405308 5.620923 43 H 4.948970 5.461812 7.197635 5.796458 3.499176 44 H 6.491157 4.460857 5.035952 7.287601 6.982774 45 H 6.358563 6.879920 8.610865 6.914352 4.862319 46 H 4.565770 5.215217 6.215233 4.616298 3.711688 47 H 8.302442 8.732129 10.430344 8.657503 6.875673 48 H 7.044969 7.512915 8.580085 6.978047 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643819 6.823302 0.000000 19 C 1.385238 2.783487 8.003031 0.000000 20 C 2.758806 1.391640 8.157799 2.425257 0.000000 21 C 3.768874 4.309864 6.818452 4.531542 4.997280 22 C 6.660001 7.299809 1.373659 8.012116 8.564893 23 C 2.368916 2.386606 8.652419 1.387237 1.386348 24 C 7.918204 7.803910 1.470274 9.269663 9.172505 25 C 4.903508 4.348007 7.244132 5.577240 5.081564 26 C 9.130865 9.162281 2.511289 10.496544 10.527544 27 C 8.118180 7.584794 2.481637 9.420190 8.956452 28 C 10.326398 10.156628 3.780551 11.684681 11.534949 29 C 9.439067 8.753265 3.761651 10.724054 10.114604 30 C 10.470776 9.979490 4.273669 11.794267 11.353728 31 C 11.816156 11.197161 5.702636 13.125247 12.561730 32 H 2.738025 3.851164 4.308382 3.967459 4.817862 33 H 4.139252 4.493003 3.619477 5.471714 5.749788 34 H 2.893080 4.125307 4.782701 4.170701 5.120303 35 H 4.560362 3.845801 4.092861 5.579810 4.996967 36 H 3.363664 3.002811 5.346062 4.145066 3.845480 37 H 4.539231 4.631409 4.297488 5.500442 5.576098 38 H 4.025091 2.908341 4.931048 5.081356 4.228717 39 H 3.351862 1.084131 6.616190 3.867548 2.149134 40 H 2.153121 3.866843 8.653311 1.083410 3.411368 41 H 3.842857 2.165887 8.927490 3.401013 1.084135 42 H 3.698928 4.800986 7.092613 4.389433 5.367645 43 H 7.578414 8.339431 2.219836 8.919558 9.591039 44 H 5.790811 4.899516 7.948311 6.361004 5.539905 45 H 9.254423 9.554126 2.745159 10.622518 10.893520 46 H 7.355414 6.624981 2.668191 8.612497 7.985082 47 H 11.257821 11.186764 4.656491 12.624883 12.563841 48 H 9.778548 8.835381 4.629256 11.008882 10.163594 21 22 23 24 25 21 C 0.000000 22 C 6.875239 0.000000 23 C 5.072193 8.852154 0.000000 24 C 7.805556 2.539339 9.806885 0.000000 25 C 2.089705 7.664062 5.631425 7.930206 0.000000 26 C 8.856840 3.029355 11.108786 1.403345 9.055417 27 C 7.956399 3.776031 9.766148 1.402929 7.724483 28 C 9.889565 4.412638 12.213301 2.425529 9.874030 29 C 9.088982 4.958490 11.000642 2.426026 8.664333 30 C 9.999886 5.220287 12.170216 2.803607 9.700628 31 C 11.223427 6.625640 13.440798 4.232593 10.773569 32 H 4.948963 4.213324 4.838790 5.688320 6.037980 33 H 3.201963 3.824654 6.133011 4.641681 3.870380 34 H 2.648002 4.605596 5.111625 6.043688 4.137127 35 H 6.404075 4.865813 5.735782 4.895361 6.522058 36 H 6.152011 5.780721 4.323238 6.395756 6.579449 37 H 7.008180 4.632918 5.936805 5.357832 7.591616 38 H 3.679112 5.669694 5.131053 5.619075 3.143057 39 H 4.692632 7.283777 3.373841 7.427702 4.288528 40 H 5.042613 8.511458 2.162420 9.983776 6.325002 41 H 5.782210 9.438062 2.144950 9.846257 5.548934 42 H 1.081164 6.942551 5.166399 8.195444 3.149278 43 H 7.612264 1.080614 9.823244 2.949016 8.470732 44 H 3.135245 8.483101 6.222851 8.493026 1.081409 45 H 9.018811 2.733369 11.352793 2.164893 9.444825 46 H 7.344998 4.039229 8.860552 2.146571 7.005562 47 H 10.746911 5.073335 13.203907 3.408825 10.792011 48 H 9.408123 5.900114 11.153550 3.409494 8.755186 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719465 2.452976 2.453515 1.428987 32 H 6.809180 6.140471 8.076873 7.519647 8.393290 33 H 5.726159 4.945002 6.825758 6.182839 7.027851 34 H 7.074070 6.498743 8.291983 7.805527 8.620781 35 H 6.231110 4.686005 7.171674 5.872432 7.023148 36 H 7.688617 6.364378 8.747771 7.604510 8.716490 37 H 6.514701 5.552935 7.612958 6.804292 7.744603 38 H 6.945524 5.268771 7.798533 6.343947 7.541451 39 H 8.815694 7.029235 9.702194 8.105281 9.391216 40 H 11.151684 10.242956 12.388778 11.574237 12.588345 41 H 11.226544 9.500012 12.161294 10.580481 11.872512 42 H 9.177941 8.508175 10.291247 9.696799 10.532817 43 H 2.922750 4.322026 4.258669 5.322876 5.301759 44 H 9.617003 8.136614 10.323251 8.954012 10.023319 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793714 0.000000 33 H 8.344730 3.257875 0.000000 34 H 9.981531 2.609186 1.779648 0.000000 35 H 8.265177 3.059497 4.253870 4.743352 0.000000 36 H 9.995854 2.499028 4.713876 4.530881 1.776339 37 H 9.054190 2.476452 4.852333 4.878295 1.774386 38 H 8.707993 4.034413 2.593439 3.459707 3.483185 39 H 10.540169 4.309253 4.529280 4.583340 3.537618 40 H 13.946073 4.494155 6.149470 4.651479 6.451223 41 H 13.017707 5.796706 6.603377 6.120601 5.557148 42 H 11.802668 4.912393 3.586333 2.548795 6.839661 43 H 6.636522 5.146412 4.666360 5.387858 5.922135 44 H 10.998615 6.969314 4.764619 5.189277 7.117450 45 H 4.581838 6.841828 5.922666 7.089235 6.698158 46 H 4.598652 5.572174 4.465116 5.997019 3.825592 47 H 2.674798 8.955086 7.710557 9.129047 8.192174 48 H 2.675887 8.048521 6.678328 8.332598 6.087640 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984346 4.817123 0.000000 39 H 3.153648 4.698819 2.421693 0.000000 40 H 4.950480 6.147357 6.059174 4.950865 0.000000 41 H 4.513224 6.281186 4.778146 2.500402 4.299670 42 H 6.418906 7.185363 4.509754 5.359454 4.681574 43 H 6.816080 5.593353 6.664937 8.344940 9.350623 44 H 7.263216 8.337613 3.667693 4.675052 7.143736 45 H 8.000847 6.729496 7.468069 9.319559 11.188572 46 H 5.531506 4.937831 4.364758 6.013027 9.487890 47 H 9.734455 8.528170 8.826486 10.759001 13.290927 48 H 7.849094 7.215594 6.434479 8.081299 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242042 0.000000 43 H 10.483429 7.606882 0.000000 44 H 5.818810 4.166165 9.291862 0.000000 45 H 11.664051 9.217004 2.261046 10.089195 0.000000 46 H 8.482001 7.961230 4.792174 7.392875 4.297025 47 H 13.211960 11.101006 4.708316 11.248182 2.453833 48 H 10.525208 10.105633 6.344598 8.925420 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625456 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5804420352 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 2234. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1461 484. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 2234. Iteration 1 A^-1*A deviation from orthogonality is 2.66D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000505 -0.000002294 -0.000001566 2 9 0.000000307 -0.000001771 -0.000000320 3 9 -0.000000246 0.000001081 0.000000207 4 8 -0.000000296 0.000001173 0.000000555 5 7 0.000000114 -0.000000763 0.000002368 6 7 0.000000008 -0.000000104 -0.000001085 7 7 -0.000000336 0.000000286 0.000003020 8 7 0.000000033 -0.000000751 0.000004068 9 7 -0.000000322 0.000001756 -0.000000469 10 6 -0.000000027 0.000000109 0.000000113 11 6 0.000000156 -0.000000316 -0.000001228 12 6 0.000000183 -0.000000948 0.000001030 13 6 -0.000000095 0.000000308 0.000000257 14 6 -0.000000097 0.000000861 -0.000002077 15 6 0.000000180 -0.000000876 -0.000001417 16 6 0.000000199 -0.000000519 -0.000000240 17 6 -0.000000262 0.000001521 0.000000471 18 6 0.000000326 -0.000000976 -0.000001263 19 6 -0.000000001 -0.000000360 -0.000000102 20 6 -0.000000296 0.000001797 0.000000419 21 6 0.000000201 -0.000001538 0.000003070 22 6 0.000000403 -0.000002139 -0.000001573 23 6 -0.000000148 0.000000804 0.000000305 24 6 0.000000046 -0.000000370 -0.000001169 25 6 -0.000000094 0.000000388 0.000003876 26 6 0.000000161 -0.000001038 -0.000001343 27 6 -0.000000170 0.000000854 -0.000000552 28 6 0.000000175 -0.000000490 -0.000001191 29 6 -0.000000315 0.000001455 -0.000000589 30 6 -0.000000160 0.000000689 -0.000000688 31 6 -0.000000038 0.000001430 -0.000000680 32 1 0.000000224 -0.000001040 -0.000001535 33 1 0.000000156 -0.000001095 0.000001109 34 1 0.000000333 -0.000001891 0.000000750 35 1 -0.000000221 0.000001542 -0.000001858 36 1 -0.000000150 0.000001177 -0.000002123 37 1 0.000000022 0.000000520 -0.000003093 38 1 -0.000000226 0.000001100 0.000001459 39 1 -0.000000449 0.000002236 0.000000608 40 1 0.000000214 -0.000001087 -0.000000261 41 1 -0.000000514 0.000002711 0.000000667 42 1 0.000000288 -0.000002295 0.000002828 43 1 0.000000573 -0.000002897 -0.000001694 44 1 -0.000000332 0.000000968 0.000004711 45 1 0.000000406 -0.000001994 -0.000001641 46 1 -0.000000249 0.000001403 -0.000000541 47 1 0.000000235 -0.000001009 -0.000001362 48 1 -0.000000405 0.000002394 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004711 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000043 Search for a local minimum. Step number 250 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 250 DE= -1.96D-11 DEPred=-1.87D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 250 249 248 247 246 245 244 243 242 241 RFO step: Lambda=-2.74902489D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.49997 0.50003 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002552 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 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0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000026 0.000004 NO Predicted change in Energy=-1.470786D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720602 2.572123 2 9 0 -3.568665 -1.110778 1.745523 3 9 0 -7.012482 -1.111376 -1.421968 4 8 0 -0.870879 0.268613 -1.268145 5 7 0 -2.116367 2.042200 0.709441 6 7 0 1.546300 -1.023606 0.239132 7 7 0 -1.807971 2.736005 -0.408267 8 7 0 -3.470209 3.763718 0.716438 9 7 0 8.641667 0.969559 -1.663909 10 6 0 -1.557699 -0.217220 -0.142858 11 6 0 -0.888940 -1.569582 0.262740 12 6 0 -1.426300 0.804078 1.011936 13 6 0 -3.036611 -0.461811 -0.473750 14 6 0 -0.805623 -2.526574 -0.929581 15 6 0 0.475064 -1.390098 0.874461 16 6 0 -3.968622 -0.892774 0.471576 17 6 0 -3.517900 -0.264003 -1.770259 18 6 0 2.648258 -0.974219 1.063731 19 6 0 -5.305126 -1.117965 0.185342 20 6 0 -4.850775 -0.476843 -2.109086 21 6 0 -3.108906 2.666781 1.363129 22 6 0 2.400799 -1.320551 2.369778 23 6 0 -5.723947 -0.900679 -1.119189 24 6 0 3.942807 -0.566296 0.498535 25 6 0 -2.650066 3.756346 -0.360002 26 6 0 5.123704 -0.597736 1.256079 27 6 0 4.007690 -0.131724 -0.833811 28 6 0 6.332105 -0.203685 0.705801 29 6 0 5.211368 0.264035 -1.395377 30 6 0 6.383507 0.231342 -0.627062 31 6 0 7.628223 0.638196 -1.199037 32 1 0 -1.532968 -2.012618 1.028649 33 1 0 -0.366504 1.026403 1.160719 34 1 0 -1.844473 0.412610 1.939186 35 1 0 -0.148433 -2.116448 -1.697668 36 1 0 -1.795884 -2.689947 -1.362425 37 1 0 -0.407203 -3.492173 -0.607318 38 1 0 -1.058944 1.225532 -1.330625 39 1 0 -2.811910 0.059085 -2.526917 40 1 0 -5.991246 -1.450679 0.954964 41 1 0 -5.211349 -0.319958 -3.119394 42 1 0 -3.524112 2.297226 2.290463 43 1 0 3.083842 -1.358043 3.206303 44 1 0 -2.663321 4.517480 -1.128081 45 1 0 5.106116 -0.939061 2.285856 46 1 0 3.095972 -0.108431 -1.420057 47 1 0 7.239293 -0.232900 1.299856 48 1 0 5.250622 0.599986 -2.426197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617837 4.273519 6.296612 0.000000 5 N 5.082431 3.622693 6.201604 2.933888 0.000000 6 N 2.562503 5.332887 8.718929 3.128014 4.799530 7 N 5.939317 4.747272 6.551096 2.775888 1.351201 8 N 7.163242 4.982913 6.394296 4.786527 2.190105 9 N 9.353916 12.846954 15.793708 9.546543 11.068815 10 C 3.866021 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096784 6.367571 2.392257 3.840714 12 C 3.678919 2.965561 6.387353 2.407070 1.449359 13 C 5.018253 2.372638 4.138672 2.419706 2.918366 14 C 3.914629 4.098178 6.385165 2.816372 5.027737 15 C 1.750890 4.145903 7.836748 3.025499 4.303884 16 C 5.228884 1.352935 3.591432 3.737841 3.478720 17 C 6.258854 3.616673 3.612679 2.746364 3.664939 18 C 2.538598 6.255687 9.976343 4.400751 5.650306 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402939 4.111410 2.355364 4.135512 4.665475 21 C 5.965245 3.824599 6.104846 4.205184 1.342587 22 C 1.712817 6.005681 10.150417 5.144298 5.871082 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980067 7.633718 11.135700 5.195172 6.600176 25 C 7.080896 5.382004 6.622172 4.019268 2.089699 26 C 4.705557 8.721241 12.438761 6.561806 7.725717 27 C 4.975188 8.063044 11.079253 4.914199 6.679196 28 C 6.080283 9.996454 13.543608 7.483483 8.741893 29 C 6.293189 9.425728 12.301015 6.083579 7.828654 30 C 6.768106 10.318730 13.486560 7.282753 8.792799 31 C 8.193123 11.708956 14.746558 8.507415 10.028488 32 H 2.769296 2.339078 6.069831 3.304185 4.108989 33 H 3.283220 3.894018 7.443749 2.593844 2.073045 34 H 3.416216 2.308908 6.350450 3.354937 2.059554 35 H 4.380736 4.956300 6.942719 2.528820 5.192426 36 H 4.784358 3.910993 5.450535 3.101226 5.175766 37 H 3.818520 4.604535 7.068350 3.846453 5.940066 38 H 5.212972 4.606488 6.396413 0.977224 2.438639 39 H 6.468251 4.493885 4.498411 2.322931 3.858826 40 H 6.935515 2.570878 2.609188 5.840919 5.222563 41 H 8.358550 5.195308 2.598399 4.755335 5.460649 42 H 5.871167 3.451585 6.129392 4.880431 2.132232 43 H 2.447697 6.815487 11.109343 6.189226 6.696129 44 H 8.014998 6.383928 7.119382 4.613604 3.130920 45 H 4.437184 8.693289 12.674308 7.057895 7.971027 46 H 4.904183 7.446005 10.158088 3.987624 6.027310 47 H 6.780323 10.852707 14.535926 8.521798 9.646401 48 H 7.116508 9.905038 12.422598 6.238883 8.135400 6 7 8 9 10 6 N 0.000000 7 N 5.079856 0.000000 8 N 6.950658 2.254814 0.000000 9 N 7.611734 10.672015 12.655864 0.000000 10 C 3.229704 2.975670 4.499327 10.380227 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574075 2.427960 3.608926 10.418805 1.547212 13 C 4.671926 3.426350 4.411309 11.825713 1.535088 14 C 3.025946 5.382491 7.026889 10.100172 2.552972 15 C 1.298271 4.886958 6.492454 8.871567 2.557872 16 C 5.521369 4.313996 4.689487 12.924704 2.578071 17 C 5.500980 3.711997 4.733758 12.222441 2.548138 18 C 1.377212 5.982518 7.746244 6.865802 4.440607 19 C 6.852288 5.237896 5.242119 14.222888 3.868109 20 C 6.836348 4.740657 5.279385 13.577049 3.844191 21 C 6.045929 2.198878 1.323639 12.252325 3.604400 22 C 2.314734 6.472011 7.940532 7.775839 4.816678 23 C 7.397070 5.391266 5.495949 14.497082 4.333354 24 C 2.453501 6.693200 8.587741 5.395767 5.548767 25 C 6.388771 1.323839 1.353296 11.703401 4.126699 26 C 3.743442 7.869688 9.652400 4.833095 6.836883 27 C 2.829329 6.498221 8.573022 4.834835 5.608769 28 C 4.877907 8.726040 10.574770 3.510855 7.935328 29 C 4.214541 7.507073 9.595692 3.512382 6.900774 30 C 5.071859 8.568636 10.553596 2.592162 7.968590 31 C 6.466816 9.698860 11.688161 1.163175 9.285926 32 H 3.329170 4.968880 6.100527 10.939216 2.143943 33 H 2.951386 2.731718 4.162122 9.440811 2.159829 34 H 4.055890 3.303034 3.920211 11.101875 2.194045 35 H 2.796001 5.287997 7.172060 9.316139 2.830288 36 H 4.063480 5.509221 6.983898 11.064599 2.767391 37 H 3.259828 6.386860 7.986382 10.144234 3.502097 38 H 3.782863 1.921800 4.055496 9.709709 1.934187 39 H 5.274206 3.558437 4.967596 11.522073 2.707974 40 H 7.583496 6.073426 5.796763 15.061148 4.731064 41 H 7.578960 5.317152 5.866991 13.988829 4.713754 42 H 6.398825 3.228127 2.151990 12.861024 4.013760 43 H 3.358569 7.331861 8.682594 7.747653 5.836288 44 H 7.091813 2.103190 2.149761 11.860759 4.960892 45 H 4.107130 8.280641 9.906188 5.634146 7.129246 46 H 2.447843 5.758750 7.916620 5.654755 4.826980 47 H 5.844700 9.673938 11.445818 3.492344 8.914524 48 H 4.843762 7.645806 9.794806 3.495262 7.227358 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904865 3.073814 0.000000 15 C 1.505631 2.906629 3.874436 2.487229 0.000000 16 C 3.160083 3.103980 1.395712 3.825847 4.489543 17 C 3.570582 3.640906 1.397033 3.630760 4.920000 18 C 3.675298 4.446015 5.911358 4.279299 2.220710 19 C 4.439893 4.407131 2.451755 4.844870 5.827482 20 C 4.745079 4.807137 2.442487 4.685711 6.172532 21 C 4.907735 2.534592 3.628696 6.126383 5.435246 22 C 3.914589 4.583064 6.195847 4.756197 2.439111 23 C 5.072914 5.090939 2.798387 5.183570 6.530078 24 C 4.940441 5.564964 7.047591 5.331960 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146237 26 C 6.171150 6.702779 8.342753 6.607151 4.731101 27 C 5.219852 5.814702 7.061217 5.377031 4.120819 28 C 7.362437 7.829570 9.446207 7.682282 5.978374 29 C 6.582193 7.081344 8.330991 6.648958 5.506441 30 C 7.544770 8.000465 9.446830 7.705920 6.308196 31 C 8.919257 9.322034 10.745918 9.012111 7.718877 32 H 1.094381 2.818764 2.631187 2.151244 2.107960 33 H 2.796148 1.093038 3.466373 4.145580 2.574812 34 H 2.766333 1.089913 2.829853 4.236489 3.124684 35 H 2.165782 4.183822 3.546458 1.090898 2.744482 36 H 2.172309 4.240565 2.700692 1.093005 3.442451 37 H 2.164586 4.703012 4.014315 1.093149 2.718968 38 H 3.221858 2.408353 2.737248 3.781971 3.749280 39 H 3.759329 3.872778 2.130098 3.641744 4.947090 40 H 5.150421 5.091748 3.427674 5.621365 6.467094 41 H 5.628819 5.714712 3.427687 5.392110 7.030745 42 H 5.099803 2.874880 3.935838 6.405304 5.620927 43 H 4.948970 5.461813 7.197636 5.796459 3.499176 44 H 6.491158 4.460857 5.035955 7.287602 6.982772 45 H 6.358557 6.879962 8.610877 6.914325 4.862315 46 H 4.565774 5.215191 6.215219 4.616322 3.711690 47 H 8.302439 8.732166 10.430354 8.657483 6.875671 48 H 7.044971 7.512902 8.580075 6.978061 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643823 6.823300 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768873 4.309859 6.818464 4.531542 4.997274 22 C 6.660007 7.299808 1.373659 8.012122 8.564893 23 C 2.368916 2.386607 8.652420 1.387237 1.386348 24 C 7.918208 7.803907 1.470274 9.269666 9.172502 25 C 4.903512 4.348007 7.244136 5.577245 5.081565 26 C 9.130875 9.162282 2.511288 10.496553 10.527544 27 C 8.118177 7.584784 2.481637 9.420186 8.956442 28 C 10.326407 10.156629 3.780551 11.684689 11.534948 29 C 9.439064 8.753255 3.761651 10.724050 10.114594 30 C 10.470779 9.979486 4.273669 11.794269 11.353723 31 C 11.816160 11.197157 5.702636 13.125248 12.561724 32 H 2.738027 3.851168 4.308382 3.967462 4.817866 33 H 4.139253 4.493003 3.619488 5.471715 5.749788 34 H 2.893081 4.125306 4.782714 4.170702 5.120302 35 H 4.560355 3.845794 4.092859 5.579801 4.996958 36 H 3.363656 3.002812 5.346060 4.145057 3.845478 37 H 4.539228 4.631410 4.297481 5.500439 5.576097 38 H 4.025092 2.908343 4.931044 5.081358 4.228719 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653316 1.083410 3.411368 41 H 3.842857 2.165887 8.927487 3.401013 1.084135 42 H 3.698924 4.800978 7.092629 4.389428 5.367637 43 H 7.578420 8.339430 2.219835 8.919565 9.591039 44 H 5.790817 4.899518 7.948313 6.361011 5.539909 45 H 9.254438 9.554132 2.745158 10.622530 10.893523 46 H 7.355403 6.624964 2.668191 8.612486 7.985066 47 H 11.257834 11.186768 4.656491 12.624894 12.563843 48 H 9.778541 8.835367 4.629256 11.008874 10.163579 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072190 8.852157 0.000000 24 C 7.805572 2.539338 9.806884 0.000000 25 C 2.089705 7.664061 5.631429 7.930214 0.000000 26 C 8.856884 3.029356 11.108790 1.403345 9.055454 27 C 7.956388 3.776029 9.766141 1.402929 7.724461 28 C 9.889608 4.412638 12.213304 2.425529 9.874066 29 C 9.088976 4.958488 11.000634 2.426025 8.664316 30 C 9.999906 5.220286 12.170214 2.803607 9.700640 31 C 11.223448 6.625639 13.440795 4.232593 10.773582 32 H 4.948962 4.213325 4.838794 5.688319 6.037980 33 H 3.201964 3.824655 6.133011 4.641696 3.870379 34 H 2.648002 4.605605 5.111625 6.043703 4.137127 35 H 6.404072 4.865815 5.735772 4.895358 6.522057 36 H 6.152008 5.780720 4.323231 6.395752 6.579452 37 H 7.008179 4.632917 5.936803 5.357822 7.591616 38 H 3.679110 5.669686 5.131056 5.619073 3.143056 39 H 4.692626 7.283773 3.373841 7.427696 4.288526 40 H 5.042614 8.511466 2.162420 9.983780 6.325009 41 H 5.782204 9.438061 2.144950 9.846251 5.548935 42 H 1.081164 6.942562 5.166391 8.195465 3.149278 43 H 7.612268 1.080614 9.823249 2.949016 8.470727 44 H 3.135245 8.483097 6.222858 8.493032 1.081409 45 H 9.018875 2.733371 11.352800 2.164892 9.444881 46 H 7.344960 4.039227 8.860539 2.146571 7.005510 47 H 10.746970 5.073336 13.203912 3.408825 10.792064 48 H 9.408099 5.900112 11.153539 3.409494 8.755149 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519649 8.393290 33 H 5.726195 4.944996 6.825792 6.182838 7.027869 34 H 7.074103 6.498741 8.292014 7.805529 8.620798 35 H 6.231094 4.686016 7.171660 5.872440 7.023145 36 H 7.688602 6.364386 8.747758 7.604517 8.716486 37 H 6.514672 5.552946 7.612931 6.804299 7.744592 38 H 6.945536 5.268752 7.798545 6.343932 7.541452 39 H 8.815693 7.029222 9.702192 8.105268 9.391209 40 H 11.151694 10.242953 12.388787 11.574234 12.588348 41 H 11.226542 9.500000 12.161290 10.580468 11.872503 42 H 9.177989 8.508169 10.291294 9.696798 10.532841 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617037 8.136589 10.323285 8.953991 10.023328 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344748 3.257872 0.000000 34 H 9.981549 2.609184 1.779648 0.000000 35 H 8.265173 3.059497 4.253874 4.743352 0.000000 36 H 9.995850 2.499027 4.713878 4.530879 1.776339 37 H 9.054179 2.476453 4.852334 4.878295 1.774386 38 H 8.707994 4.034412 2.593438 3.459705 3.483185 39 H 10.540162 4.309257 4.529280 4.583339 3.537613 40 H 13.946077 4.494157 6.149471 4.651479 6.451214 41 H 13.017697 5.796710 6.603376 6.120600 5.557139 42 H 11.802693 4.912391 3.586335 2.548795 6.839657 43 H 6.636520 5.146414 4.666357 5.387865 5.922137 44 H 10.998625 6.969316 4.764619 5.189277 7.117449 45 H 4.581839 6.841822 5.922715 7.089280 6.698133 46 H 4.598652 5.572179 4.465087 5.997000 3.825620 47 H 2.674798 8.955083 7.710600 9.129087 8.192155 48 H 2.675887 8.048524 6.678316 8.332590 6.087657 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984353 4.817124 0.000000 39 H 3.153654 4.698821 2.421694 0.000000 40 H 4.950469 6.147354 6.059176 4.950865 0.000000 41 H 4.513224 6.281186 4.778148 2.500402 4.299670 42 H 6.418899 7.185360 4.509751 5.359446 4.681570 43 H 6.816081 5.593354 6.664927 8.344936 9.350632 44 H 7.263221 8.337614 3.667693 4.675051 7.143745 45 H 8.000822 6.729452 7.468090 9.319561 11.188586 46 H 5.531528 4.937863 4.364720 6.013008 9.487881 47 H 9.734436 8.528134 8.826505 10.759002 13.290940 48 H 7.849109 7.215613 6.434455 8.081283 11.917091 41 42 43 44 45 41 H 0.000000 42 H 6.242033 0.000000 43 H 10.483428 7.606892 0.000000 44 H 5.818813 4.166165 9.291853 0.000000 45 H 11.664052 9.217072 2.261053 10.089250 0.000000 46 H 8.481985 7.961197 4.792170 7.392818 4.297025 47 H 13.211958 11.101069 4.708318 11.248233 2.453834 48 H 10.525191 10.105615 6.344594 8.925377 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625455 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5802531827 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 1271. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2851 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2266. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2598 2180. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.80D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000458 -0.000002406 -0.000001638 2 9 0.000000343 -0.000001737 -0.000000359 3 9 -0.000000140 0.000001094 0.000000257 4 8 -0.000000208 0.000001088 0.000000447 5 7 -0.000000026 -0.000000825 0.000002500 6 7 0.000000167 -0.000000196 -0.000001123 7 7 0.000000017 0.000000414 0.000002619 8 7 0.000000155 -0.000000963 0.000004157 9 7 -0.000000343 0.000001772 -0.000000454 10 6 0.000000070 0.000000039 0.000000106 11 6 0.000000072 -0.000000279 -0.000001240 12 6 0.000000175 -0.000001068 0.000001043 13 6 0.000000004 0.000000378 0.000000163 14 6 -0.000000054 0.000000800 -0.000002134 15 6 0.000000239 -0.000000798 -0.000001244 16 6 -0.000000001 -0.000000649 0.000000079 17 6 -0.000000374 0.000001526 0.000000303 18 6 0.000000078 -0.000000919 -0.000001361 19 6 0.000000081 -0.000000342 -0.000000072 20 6 -0.000000375 0.000001765 0.000000506 21 6 -0.000000048 -0.000001133 0.000003092 22 6 0.000000490 -0.000002125 -0.000001523 23 6 -0.000000178 0.000000858 0.000000109 24 6 0.000000150 -0.000000364 -0.000001057 25 6 -0.000000329 0.000000264 0.000004157 26 6 0.000000163 -0.000001030 -0.000001327 27 6 -0.000000192 0.000000837 -0.000000668 28 6 0.000000097 -0.000000519 -0.000001003 29 6 -0.000000335 0.000001421 -0.000000637 30 6 -0.000000188 0.000000735 -0.000000756 31 6 0.000000036 0.000001408 -0.000000719 32 1 0.000000198 -0.000001023 -0.000001510 33 1 0.000000199 -0.000001088 0.000001095 34 1 0.000000288 -0.000001896 0.000000802 35 1 -0.000000222 0.000001559 -0.000001843 36 1 -0.000000163 0.000001191 -0.000002113 37 1 -0.000000001 0.000000543 -0.000003074 38 1 -0.000000276 0.000001225 0.000001419 39 1 -0.000000401 0.000002242 0.000000617 40 1 0.000000202 -0.000001088 -0.000000267 41 1 -0.000000499 0.000002713 0.000000682 42 1 0.000000342 -0.000002267 0.000002771 43 1 0.000000575 -0.000002894 -0.000001691 44 1 -0.000000293 0.000000901 0.000004714 45 1 0.000000410 -0.000001943 -0.000001666 46 1 -0.000000224 0.000001369 -0.000000540 47 1 0.000000262 -0.000000966 -0.000001346 48 1 -0.000000400 0.000002377 -0.000000273 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004714 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000251 RMS 0.000000049 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= -2.82D-11 DEPred=-1.47D-11 R= 1.92D+00 Trust test= 1.92D+00 RLast= 9.57D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 ITU= 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 251 250 249 248 247 246 245 244 243 242 RFO step: Lambda=-3.85523554D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41304 0.58696 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002187 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 -0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 -0.00000 0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 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0.00310 D79 0.00216 -0.00000 0.00000 -0.00000 -0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 -0.00000 -3.13936 D81 -0.00072 -0.00000 0.00000 -0.00000 -0.00000 -0.00072 D82 -3.14115 -0.00000 -0.00000 0.00000 0.00000 -3.14115 D83 3.13212 0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 0.00000 -0.00000 0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 -0.00000 -0.00000 -0.00000 -3.13584 D87 3.13891 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 -0.00000 0.00000 -0.00000 0.00166 D89 -3.05095 -0.00000 -0.00003 -0.00000 -0.00003 -3.05097 D90 0.09125 -0.00000 -0.00003 -0.00000 -0.00003 0.09122 D91 0.09490 -0.00000 -0.00003 -0.00000 -0.00003 0.09487 D92 -3.04609 -0.00000 -0.00003 -0.00000 -0.00003 -3.04612 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 -0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 -0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 -0.00000 0.00000 0.00000 3.13802 D101 -3.13678 0.00000 -0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 -0.00000 -0.00000 -0.00000 0.01185 D103 0.00421 0.00000 -0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 -0.00000 -0.00000 -0.00000 -3.13034 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13762 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00199 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00339 D108 3.14019 -0.00000 0.00000 -0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 -0.00000 0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 -0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 -0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 -0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 -0.00000 0.00000 0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000144 0.000006 NO RMS Displacement 0.000022 0.000004 NO Predicted change in Energy=-1.623339D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720590 2.572123 2 9 0 -3.568667 -1.110789 1.745517 3 9 0 -7.012478 -1.111379 -1.421981 4 8 0 -0.870879 0.268626 -1.268138 5 7 0 -2.116377 2.042199 0.709455 6 7 0 1.546303 -1.023603 0.239130 7 7 0 -1.807980 2.736012 -0.408248 8 7 0 -3.470227 3.763711 0.716455 9 7 0 8.641677 0.969529 -1.663921 10 6 0 -1.557700 -0.217215 -0.142855 11 6 0 -0.888938 -1.569576 0.262738 12 6 0 -1.426307 0.804078 1.011945 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805619 -2.526564 -0.929587 15 6 0 0.475066 -1.390091 0.874460 16 6 0 -3.968622 -0.892778 0.471570 17 6 0 -3.517898 -0.263994 -1.770260 18 6 0 2.648260 -0.974213 1.063730 19 6 0 -5.305125 -1.117972 0.185332 20 6 0 -4.850771 -0.476836 -2.109091 21 6 0 -3.108921 2.666772 1.363142 22 6 0 2.400800 -1.320540 2.369778 23 6 0 -5.723944 -0.900680 -1.119198 24 6 0 3.942810 -0.566296 0.498533 25 6 0 -2.650080 3.756349 -0.359981 26 6 0 5.123702 -0.597704 1.256087 27 6 0 4.007701 -0.131762 -0.833826 28 6 0 6.332104 -0.203660 0.705807 29 6 0 5.211380 0.263990 -1.395394 30 6 0 6.383514 0.231327 -0.627069 31 6 0 7.628231 0.638173 -1.199047 32 1 0 -1.532964 -2.012617 1.028645 33 1 0 -0.366511 1.026407 1.160731 34 1 0 -1.844480 0.412604 1.939192 35 1 0 -0.148431 -2.116432 -1.697673 36 1 0 -1.795879 -2.689938 -1.362431 37 1 0 -0.407196 -3.492163 -0.607328 38 1 0 -1.058946 1.225545 -1.330613 39 1 0 -2.811907 0.059101 -2.526915 40 1 0 -5.991245 -1.450692 0.954952 41 1 0 -5.211343 -0.319947 -3.119399 42 1 0 -3.524129 2.297210 2.290472 43 1 0 3.083842 -1.358033 3.206303 44 1 0 -2.663336 4.517487 -1.128056 45 1 0 5.106108 -0.938996 2.285875 46 1 0 3.095987 -0.108493 -1.420080 47 1 0 7.239287 -0.232851 1.299870 48 1 0 5.250639 0.599910 -2.426223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617831 4.273519 6.296612 0.000000 5 N 5.082422 3.622693 6.201602 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799539 7 N 5.939308 4.747273 6.551096 2.775889 1.351201 8 N 7.163233 4.982911 6.394291 4.786527 2.190105 9 N 9.353917 12.846964 15.793709 9.546550 11.068842 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096784 6.367571 2.392257 3.840714 12 C 3.678911 2.965561 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918365 14 C 3.914633 4.098175 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025498 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478720 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400750 5.650312 19 C 6.534259 2.334420 2.344899 4.868036 4.519900 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824597 6.104841 4.205184 1.342587 22 C 1.712817 6.005683 10.150418 5.144294 5.871080 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633724 11.135701 5.195173 6.600189 25 C 7.080887 5.382003 6.622170 4.019268 2.089699 26 C 4.705557 8.721243 12.438760 6.561801 7.725713 27 C 4.975189 8.063055 11.079256 4.914212 6.679233 28 C 6.080284 9.996457 13.543608 7.483480 8.741896 29 C 6.293189 9.425739 12.301018 6.083591 7.828693 30 C 6.768107 10.318738 13.486561 7.282758 8.792821 31 C 8.193124 11.708965 14.746559 8.507421 10.028513 32 H 2.769297 2.339078 6.069833 3.304185 4.108988 33 H 3.283210 3.894019 7.443749 2.593843 2.073045 34 H 3.416209 2.308909 6.350450 3.354936 2.059554 35 H 4.380740 4.956298 6.942714 2.528821 5.192426 36 H 4.784361 3.910988 5.450532 3.101229 5.175766 37 H 3.818527 4.604533 7.068348 3.846454 5.940066 38 H 5.212965 4.606488 6.396413 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858825 40 H 6.935516 2.570877 2.609188 5.840919 5.222562 41 H 8.358549 5.195308 2.598399 4.755336 5.460647 42 H 5.871160 3.451582 6.129386 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189221 6.696127 44 H 8.014989 6.383928 7.119379 4.613604 3.130920 45 H 4.437184 8.693287 12.674306 7.057885 7.971005 46 H 4.904184 7.446020 10.158093 3.987647 6.027365 47 H 6.780323 10.852708 14.535924 8.521792 9.646394 48 H 7.116509 9.905053 12.422602 6.238901 8.135454 6 7 8 9 10 6 N 0.000000 7 N 5.079864 0.000000 8 N 6.950668 2.254814 0.000000 9 N 7.611734 10.672043 12.655902 0.000000 10 C 3.229708 2.975671 4.499326 10.380235 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574083 2.427960 3.608926 10.418825 1.547212 13 C 4.671928 3.426350 4.411306 11.825718 1.535088 14 C 3.025943 5.382492 7.026887 10.100163 2.552972 15 C 1.298270 4.886959 6.492455 8.871567 2.557872 16 C 5.521371 4.313997 4.689483 12.924710 2.578071 17 C 5.500980 3.711997 4.733754 12.222444 2.548138 18 C 1.377212 5.982522 7.746251 6.865803 4.440608 19 C 6.852290 5.237896 5.242115 14.222893 3.868109 20 C 6.836348 4.740657 5.279379 13.577050 3.844191 21 C 6.045939 2.198878 1.323639 12.252359 3.604398 22 C 2.314734 6.472007 7.940531 7.775840 4.816676 23 C 7.397071 5.391266 5.495944 14.497084 4.333354 24 C 2.453501 6.693211 8.587757 5.395767 5.548770 25 C 6.388780 1.323839 1.353296 11.703435 4.126699 26 C 3.743444 7.869681 9.652396 4.833095 6.836881 27 C 2.829328 6.498260 8.573067 4.834835 5.608782 28 C 4.877908 8.726040 10.574774 3.510855 7.935328 29 C 4.214540 7.507114 9.595741 3.512382 6.900787 30 C 5.071859 8.568658 10.553625 2.592162 7.968597 31 C 6.466816 9.698886 11.688195 1.163175 9.285934 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951397 2.731717 4.162123 9.440834 2.159829 34 H 4.055898 3.303034 3.920211 11.101895 2.194045 35 H 2.795998 5.287999 7.172059 9.316130 2.830287 36 H 4.063478 5.509223 6.983895 11.064590 2.767392 37 H 3.259822 6.386861 7.986380 10.144219 3.502097 38 H 3.782867 1.921801 4.055496 9.709723 1.934187 39 H 5.274206 3.558436 4.967592 11.522075 2.707975 40 H 7.583498 6.073426 5.796759 15.061154 4.731064 41 H 7.578960 5.317151 5.866986 13.988828 4.713754 42 H 6.398835 3.228127 2.151990 12.861057 4.013758 43 H 3.358569 7.331856 8.682593 7.747655 5.836286 44 H 7.091821 2.103190 2.149761 11.860795 4.960892 45 H 4.107132 8.280616 9.906163 5.634146 7.129238 46 H 2.447841 5.758811 7.916685 5.654756 4.827000 47 H 5.844701 9.673927 11.445810 3.492344 8.914521 48 H 4.843760 7.645866 9.794875 3.495262 7.227375 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160083 3.103980 1.395712 3.825845 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.919999 18 C 3.675298 4.446021 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844867 5.827483 20 C 4.745080 4.807137 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183568 6.530078 24 C 4.940441 5.564974 7.047593 5.331956 3.584022 25 C 5.644013 3.477888 4.237358 6.572783 6.146237 26 C 6.171151 6.702776 8.342751 6.607156 4.731102 27 C 5.219850 5.814731 7.061226 5.377015 4.120818 28 C 7.362437 7.829572 9.446206 7.682284 5.978374 29 C 6.582191 7.081374 8.330999 6.648942 5.506440 30 C 7.544770 8.000481 9.446834 7.705913 6.308196 31 C 8.919257 9.322053 10.745923 9.012103 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145581 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124686 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737248 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641745 4.947089 40 H 5.150421 5.091748 3.427674 5.621362 6.467096 41 H 5.628820 5.714712 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935834 6.405301 5.620929 43 H 4.948970 5.461811 7.197635 5.796461 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982773 45 H 6.358560 6.879946 8.610872 6.914339 4.862318 46 H 4.565771 5.215234 6.215233 4.616295 3.711689 47 H 8.302441 8.732161 10.430351 8.657489 6.875672 48 H 7.044969 7.512941 8.580087 6.978038 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385239 2.783488 8.003037 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309855 6.818472 4.531538 4.997270 22 C 6.660008 7.299807 1.373659 8.012123 8.564893 23 C 2.368916 2.386607 8.652421 1.387236 1.386348 24 C 7.918212 7.803907 1.470274 9.269669 9.172502 25 C 4.903510 4.348005 7.244142 5.577243 5.081563 26 C 9.130875 9.162280 2.511288 10.496553 10.527542 27 C 8.118185 7.584789 2.481637 9.420193 8.956445 28 C 10.326409 10.156628 3.780551 11.684690 11.534946 29 C 9.439073 8.753261 3.761651 10.724057 10.114597 30 C 10.470785 9.979488 4.273669 11.794273 11.353724 31 C 11.816166 11.197160 5.702636 13.125253 12.561725 32 H 2.738028 3.851170 4.308382 3.967463 4.817868 33 H 4.139253 4.493003 3.619494 5.471716 5.749788 34 H 2.893081 4.125306 4.782721 4.170702 5.120302 35 H 4.560351 3.845791 4.092858 5.579796 4.996954 36 H 3.363652 3.002812 5.346059 4.145052 3.845477 37 H 4.539227 4.631410 4.297478 5.500437 5.576097 38 H 4.025092 2.908342 4.931044 5.081358 4.228719 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653318 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800974 7.092637 4.389423 5.367631 43 H 7.578422 8.339428 2.219835 8.919566 9.591038 44 H 5.790816 4.899516 7.948318 6.361010 5.539906 45 H 9.254435 9.554127 2.745158 10.622528 10.893520 46 H 7.355416 6.624974 2.668191 8.612496 7.985072 47 H 11.257834 11.186764 4.656491 12.624893 12.563840 48 H 9.778553 8.835375 4.629256 11.008883 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805587 2.539338 9.806886 0.000000 25 C 2.089705 7.664057 5.631427 7.930228 0.000000 26 C 8.856881 3.029356 11.108789 1.403345 9.055448 27 C 7.956429 3.776030 9.766145 1.402929 7.724505 28 C 9.889612 4.412638 12.213304 2.425529 9.874068 29 C 9.089020 4.958489 11.000638 2.426025 8.664364 30 C 9.999933 5.220287 12.170216 2.803607 9.700667 31 C 11.223479 6.625640 13.440797 4.232594 10.773613 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824652 6.133011 4.641709 3.870380 34 H 2.648002 4.605605 5.111625 6.043714 4.137127 35 H 6.404071 4.865817 5.735768 4.895355 6.522057 36 H 6.152005 5.780722 4.323228 6.395749 6.579452 37 H 7.008177 4.632920 5.936801 5.357815 7.591616 38 H 3.679109 5.669681 5.131055 5.619078 3.143056 39 H 4.692622 7.283771 3.373841 7.427695 4.288524 40 H 5.042610 8.511468 2.162420 9.983783 6.325007 41 H 5.782200 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942563 5.166385 8.195480 3.149278 43 H 7.612267 1.080614 9.823249 2.949016 8.470723 44 H 3.135245 8.483093 6.222856 8.493044 1.081409 45 H 9.018853 2.733370 11.352798 2.164892 9.444855 46 H 7.345019 4.039228 8.860546 2.146571 7.005576 47 H 10.746964 5.073336 13.203911 3.408825 10.792053 48 H 9.408159 5.900114 11.153545 3.409494 8.755217 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076872 7.519646 8.393289 33 H 5.726191 4.945032 6.825795 6.182873 7.027889 34 H 7.074101 6.498768 8.292018 7.805556 8.620814 35 H 6.231100 4.685998 7.171663 5.872423 7.023138 36 H 7.688607 6.364372 8.747760 7.604502 8.716479 37 H 6.514678 5.552919 7.612932 6.804272 7.744579 38 H 6.945530 5.268775 7.798543 6.343956 7.541462 39 H 8.815689 7.029227 9.702189 8.105273 9.391210 40 H 11.151695 10.242960 12.388789 11.574241 12.588353 41 H 11.226539 9.500002 12.161287 10.580469 11.872503 42 H 9.177988 8.508208 10.291300 9.696840 10.532868 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617030 8.136634 10.323286 8.954041 10.023355 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344770 3.257871 0.000000 34 H 9.981567 2.609183 1.779648 0.000000 35 H 8.265165 3.059497 4.253877 4.743353 0.000000 36 H 9.995843 2.499026 4.713879 4.530877 1.776339 37 H 9.054165 2.476454 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483186 39 H 10.540163 4.309259 4.529279 4.583339 3.537611 40 H 13.946082 4.494158 6.149471 4.651480 6.451209 41 H 13.017697 5.796712 6.603376 6.120600 5.557135 42 H 11.802724 4.912388 3.586336 2.548795 6.839655 43 H 6.636522 5.146414 4.666354 5.387865 5.922139 44 H 10.998658 6.969315 4.764619 5.189277 7.117450 45 H 4.581839 6.841825 5.922696 7.089266 6.698148 46 H 4.598652 5.572175 4.465140 5.997038 3.825588 47 H 2.674798 8.955084 7.710594 9.129084 8.192162 48 H 2.675887 8.048521 6.678362 8.332626 6.087632 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153657 4.698821 2.421694 0.000000 40 H 4.950463 6.147351 6.059176 4.950865 0.000000 41 H 4.513224 6.281185 4.778148 2.500402 4.299670 42 H 6.418894 7.185358 4.509750 5.359442 4.681565 43 H 6.816082 5.593357 6.664921 8.344933 9.350635 44 H 7.263222 8.337615 3.667694 4.675050 7.143743 45 H 8.000835 6.729473 7.468074 9.319555 11.188585 46 H 5.531504 4.937821 4.364760 6.013017 9.487890 47 H 9.734442 8.528143 8.826497 10.758997 13.290940 48 H 7.849088 7.215576 6.434489 8.081291 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242028 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818811 4.166165 9.291849 0.000000 45 H 11.664048 9.217052 2.261049 10.089222 0.000000 46 H 8.481989 7.961252 4.792172 7.392886 4.297025 47 H 13.211954 11.101065 4.708317 11.248221 2.453834 48 H 10.525194 10.105672 6.344597 8.925449 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799399862 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 419. Iteration 1 A*A^-1 deviation from orthogonality is 3.45D-15 for 1639 1444. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 419. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 3055 1660. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000494 -0.000002380 -0.000001777 2 9 0.000000334 -0.000001716 -0.000000414 3 9 -0.000000232 0.000001080 0.000000239 4 8 -0.000000266 0.000001173 0.000000462 5 7 0.000000027 -0.000000678 0.000002270 6 7 0.000000201 -0.000000191 -0.000001201 7 7 -0.000000133 0.000000231 0.000002984 8 7 -0.000000058 -0.000000661 0.000004148 9 7 -0.000000259 0.000001806 -0.000000493 10 6 -0.000000041 0.000000042 0.000000176 11 6 0.000000043 -0.000000214 -0.000001225 12 6 0.000000097 -0.000000894 0.000001063 13 6 -0.000000115 0.000000328 0.000000106 14 6 -0.000000053 0.000000788 -0.000002132 15 6 0.000000061 -0.000000902 -0.000001105 16 6 0.000000095 -0.000000618 -0.000000080 17 6 -0.000000196 0.000001512 0.000000549 18 6 0.000000178 -0.000000923 -0.000001257 19 6 0.000000182 -0.000000342 0.000000031 20 6 -0.000000377 0.000001776 0.000000445 21 6 0.000000271 -0.000001545 0.000003121 22 6 0.000000495 -0.000002121 -0.000001509 23 6 -0.000000172 0.000000851 0.000000129 24 6 0.000000118 -0.000000346 -0.000001135 25 6 -0.000000146 0.000000175 0.000003989 26 6 0.000000184 -0.000001046 -0.000001330 27 6 -0.000000147 0.000000854 -0.000000648 28 6 0.000000172 -0.000000487 -0.000001111 29 6 -0.000000272 0.000001436 -0.000000581 30 6 -0.000000148 0.000000753 -0.000000783 31 6 -0.000000221 0.000001318 -0.000000594 32 1 0.000000231 -0.000001015 -0.000001546 33 1 0.000000132 -0.000001103 0.000001101 34 1 0.000000332 -0.000001881 0.000000762 35 1 -0.000000224 0.000001553 -0.000001845 36 1 -0.000000139 0.000001193 -0.000002107 37 1 0.000000004 0.000000533 -0.000003076 38 1 -0.000000217 0.000001168 0.000001375 39 1 -0.000000435 0.000002230 0.000000614 40 1 0.000000175 -0.000001089 -0.000000283 41 1 -0.000000519 0.000002714 0.000000654 42 1 0.000000284 -0.000002253 0.000002821 43 1 0.000000567 -0.000002885 -0.000001704 44 1 -0.000000317 0.000000952 0.000004691 45 1 0.000000411 -0.000001980 -0.000001663 46 1 -0.000000229 0.000001400 -0.000000527 47 1 0.000000235 -0.000000999 -0.000001370 48 1 -0.000000409 0.000002399 -0.000000232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004691 RMS 0.000001283 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 0.000000028 Search for a local minimum. Step number 252 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 252 DE= 4.59D-11 DEPred=-1.62D-11 R=-2.83D+00 Trust test=-2.83D+00 RLast= 6.10D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 252 251 250 249 248 247 246 245 244 243 RFO step: Lambda=-6.37146321D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, 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: 0.80245 0.19755 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 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 -0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 -0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70039 0.00000 -0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 -0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 -0.00000 0.00000 -0.00000 1.89463 A25 1.94476 0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 0.00000 1.93104 A32 1.92022 -0.00000 -0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000034 0.000006 NO RMS Displacement 0.000006 0.000004 NO Predicted change in Energy=-1.212964D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720596 2.572122 2 9 0 -3.568666 -1.110787 1.745519 3 9 0 -7.012480 -1.111377 -1.421976 4 8 0 -0.870879 0.268621 -1.268141 5 7 0 -2.116373 2.042199 0.709451 6 7 0 1.546302 -1.023605 0.239130 7 7 0 -1.807976 2.736009 -0.408254 8 7 0 -3.470218 3.763714 0.716451 9 7 0 8.641673 0.969540 -1.663916 10 6 0 -1.557700 -0.217217 -0.142856 11 6 0 -0.888939 -1.569579 0.262738 12 6 0 -1.426304 0.804078 1.011942 13 6 0 -3.036611 -0.461809 -0.473751 14 6 0 -0.805621 -2.526567 -0.929587 15 6 0 0.475065 -1.390095 0.874459 16 6 0 -3.968622 -0.892777 0.471572 17 6 0 -3.517899 -0.263996 -1.770259 18 6 0 2.648259 -0.974216 1.063730 19 6 0 -5.305126 -1.117970 0.185336 20 6 0 -4.850774 -0.476837 -2.109089 21 6 0 -3.108914 2.666775 1.363138 22 6 0 2.400799 -1.320545 2.369777 23 6 0 -5.723946 -0.900679 -1.119195 24 6 0 3.942809 -0.566296 0.498534 25 6 0 -2.650073 3.756349 -0.359987 26 6 0 5.123701 -0.597710 1.256086 27 6 0 4.007698 -0.131753 -0.833822 28 6 0 6.332103 -0.203663 0.705807 29 6 0 5.211376 0.264001 -1.395389 30 6 0 6.383511 0.231333 -0.627067 31 6 0 7.628228 0.638182 -1.199043 32 1 0 -1.532966 -2.012618 1.028645 33 1 0 -0.366509 1.026404 1.160727 34 1 0 -1.844478 0.412605 1.939190 35 1 0 -0.148432 -2.116438 -1.697672 36 1 0 -1.795881 -2.689941 -1.362430 37 1 0 -0.407199 -3.492167 -0.607326 38 1 0 -1.058945 1.225541 -1.330617 39 1 0 -2.811909 0.059097 -2.526915 40 1 0 -5.991245 -1.450689 0.954956 41 1 0 -5.211346 -0.319949 -3.119396 42 1 0 -3.524122 2.297216 2.290470 43 1 0 3.083841 -1.358038 3.206303 44 1 0 -2.663328 4.517485 -1.128063 45 1 0 5.106109 -0.939009 2.285871 46 1 0 3.095983 -0.108480 -1.420075 47 1 0 7.239287 -0.232859 1.299869 48 1 0 5.250634 0.599928 -2.426217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617833 4.273519 6.296612 0.000000 5 N 5.082425 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332889 8.718929 3.128015 4.799535 7 N 5.939311 4.747273 6.551097 2.775889 1.351201 8 N 7.163236 4.982914 6.394295 4.786527 2.190105 9 N 9.353917 12.846960 15.793709 9.546548 11.068831 10 C 3.866018 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678914 2.965561 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914631 4.098176 6.385164 2.816373 5.027737 15 C 1.750890 4.145904 7.836749 3.025499 4.303884 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258853 3.616673 3.612679 2.746365 3.664938 18 C 2.538598 6.255689 9.976344 4.400750 5.650309 19 C 6.534258 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965240 3.824599 6.104844 4.205184 1.342587 22 C 1.712817 6.005681 10.150417 5.144296 5.871079 23 C 7.495345 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633721 11.135700 5.195173 6.600183 25 C 7.080890 5.382005 6.622172 4.019268 2.089699 26 C 4.705557 8.721240 12.438760 6.561802 7.725710 27 C 4.975189 8.063051 11.079256 4.914209 6.679222 28 C 6.080284 9.996455 13.543608 7.483481 8.741891 29 C 6.293189 9.425735 12.301017 6.083588 7.828681 30 C 6.768107 10.318734 13.486561 7.282757 8.792812 31 C 8.193124 11.708961 14.746559 8.507419 10.028503 32 H 2.769297 2.339077 6.069831 3.304185 4.108989 33 H 3.283213 3.894018 7.443749 2.593844 2.073045 34 H 3.416212 2.308908 6.350449 3.354937 2.059554 35 H 4.380738 4.956299 6.942716 2.528821 5.192426 36 H 4.784360 3.910990 5.450533 3.101227 5.175766 37 H 3.818525 4.604533 7.068348 3.846454 5.940066 38 H 5.212968 4.606488 6.396414 0.977224 2.438639 39 H 6.468250 4.493885 4.498411 2.322931 3.858825 40 H 6.935515 2.570878 2.609188 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460648 42 H 5.871162 3.451585 6.129389 4.880431 2.132232 43 H 2.447697 6.815488 11.109343 6.189223 6.696126 44 H 8.014992 6.383929 7.119382 4.613603 3.130920 45 H 4.437184 8.693285 12.674306 7.057887 7.971007 46 H 4.904183 7.446016 10.158092 3.987642 6.027351 47 H 6.780323 10.852705 14.535925 8.521793 9.646391 48 H 7.116509 9.905048 12.422602 6.238897 8.135438 6 7 8 9 10 6 N 0.000000 7 N 5.079860 0.000000 8 N 6.950664 2.254814 0.000000 9 N 7.611735 10.672032 12.655886 0.000000 10 C 3.229707 2.975671 4.499327 10.380233 0.000000 11 C 2.495805 4.453419 5.942463 10.049462 1.562252 12 C 3.574080 2.427960 3.608926 10.418818 1.547212 13 C 4.671927 3.426350 4.411308 11.825717 1.535088 14 C 3.025944 5.382491 7.026888 10.100167 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521370 4.313997 4.689487 12.924708 2.578071 17 C 5.500980 3.711997 4.733756 12.222443 2.548138 18 C 1.377212 5.982519 7.746247 6.865803 4.440607 19 C 6.852289 5.237897 5.242119 14.222891 3.868109 20 C 6.836349 4.740658 5.279382 13.577051 3.844191 21 C 6.045935 2.198878 1.323639 12.252345 3.604399 22 C 2.314734 6.472007 7.940530 7.775840 4.816677 23 C 7.397071 5.391266 5.495948 14.497084 4.333354 24 C 2.453501 6.693206 8.587749 5.395767 5.548769 25 C 6.388776 1.323839 1.353296 11.703421 4.126699 26 C 3.743443 7.869679 9.652392 4.833095 6.836881 27 C 2.829328 6.498248 8.573053 4.834835 5.608778 28 C 4.877908 8.726036 10.574767 3.510856 7.935327 29 C 4.214541 7.507101 9.595725 3.512382 6.900783 30 C 5.071859 8.568649 10.553612 2.592162 7.968594 31 C 6.466816 9.698875 11.688181 1.163175 9.285931 32 H 3.329170 4.968880 6.100526 10.939216 2.143943 33 H 2.951393 2.731717 4.162122 9.440825 2.159829 34 H 4.055896 3.303034 3.920211 11.101888 2.194045 35 H 2.795999 5.287998 7.172059 9.316133 2.830288 36 H 4.063479 5.509222 6.983897 11.064594 2.767391 37 H 3.259824 6.386860 7.986381 10.144225 3.502097 38 H 3.782866 1.921800 4.055496 9.709718 1.934187 39 H 5.274206 3.558436 4.967593 11.522075 2.707974 40 H 7.583497 6.073427 5.796763 15.061152 4.731064 41 H 7.578961 5.317152 5.866988 13.988830 4.713754 42 H 6.398831 3.228127 2.151990 12.861044 4.013759 43 H 3.358569 7.331856 8.682592 7.747654 5.836287 44 H 7.091818 2.103190 2.149761 11.860780 4.960892 45 H 4.107132 8.280618 9.906163 5.634146 7.129239 46 H 2.447841 5.758794 7.916667 5.654756 4.826995 47 H 5.844701 9.673925 11.445806 3.492344 8.914521 48 H 4.843760 7.645848 9.794854 3.495262 7.227370 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825845 4.489543 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446018 5.911358 4.279298 2.220710 19 C 4.439893 4.407131 2.451755 4.844868 5.827482 20 C 4.745080 4.807137 2.442487 4.685711 6.172532 21 C 4.907735 2.534592 3.628695 6.126382 5.435247 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183569 6.530078 24 C 4.940442 5.564970 7.047592 5.331958 3.584022 25 C 5.644013 3.477888 4.237359 6.572783 6.146237 26 C 6.171151 6.702774 8.342751 6.607156 4.731102 27 C 5.219850 5.814723 7.061223 5.377020 4.120818 28 C 7.362438 7.829569 9.446206 7.682285 5.978374 29 C 6.582191 7.081365 8.330997 6.648947 5.506441 30 C 7.544770 8.000475 9.446833 7.705916 6.308196 31 C 8.919257 9.322046 10.745921 9.012106 7.718877 32 H 1.094381 2.818764 2.631188 2.151244 2.107960 33 H 2.796148 1.093038 3.466373 4.145581 2.574813 34 H 2.766333 1.089913 2.829853 4.236489 3.124685 35 H 2.165782 4.183823 3.546457 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781972 3.749279 39 H 3.759330 3.872777 2.130098 3.641745 4.947090 40 H 5.150420 5.091749 3.427674 5.621363 6.467095 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099803 2.874880 3.935836 6.405303 5.620929 43 H 4.948970 5.461811 7.197635 5.796460 3.499176 44 H 6.491158 4.460857 5.035955 7.287602 6.982772 45 H 6.358560 6.879947 8.610872 6.914337 4.862317 46 H 4.565772 5.215223 6.215230 4.616301 3.711689 47 H 8.302441 8.732160 10.430351 8.657489 6.875672 48 H 7.044970 7.512930 8.580084 6.978044 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643824 6.823300 0.000000 19 C 1.385238 2.783487 8.003035 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768873 4.309857 6.818468 4.531541 4.997272 22 C 6.660007 7.299807 1.373659 8.012122 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918210 7.803907 1.470274 9.269667 9.172502 25 C 4.903512 4.348006 7.244138 5.577246 5.081564 26 C 9.130874 9.162280 2.511288 10.496552 10.527543 27 C 8.118183 7.584788 2.481637 9.420191 8.956445 28 C 10.326407 10.156628 3.780551 11.684689 11.534947 29 C 9.439070 8.753260 3.761651 10.724055 10.114597 30 C 10.470783 9.979487 4.273669 11.794272 11.353724 31 C 11.816164 11.197159 5.702636 13.125251 12.561725 32 H 2.738027 3.851169 4.308382 3.967462 4.817867 33 H 4.139253 4.493003 3.619491 5.471715 5.749788 34 H 2.893081 4.125305 4.782718 4.170702 5.120301 35 H 4.560353 3.845793 4.092859 5.579798 4.996956 36 H 3.363653 3.002812 5.346059 4.145054 3.845478 37 H 4.539227 4.631410 4.297480 5.500437 5.576097 38 H 4.025093 2.908343 4.931044 5.081359 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653317 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698923 4.800976 7.092633 4.389427 5.367634 43 H 7.578420 8.339429 2.219835 8.919565 9.591038 44 H 5.790817 4.899517 7.948314 6.361012 5.539908 45 H 9.254435 9.554128 2.745158 10.622527 10.893520 46 H 7.355413 6.624972 2.668191 8.612494 7.985072 47 H 11.257833 11.186765 4.656491 12.624892 12.563841 48 H 9.778550 8.835374 4.629256 11.008881 10.163584 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072188 8.852157 0.000000 24 C 7.805581 2.539338 9.806885 0.000000 25 C 2.089705 7.664057 5.631429 7.930221 0.000000 26 C 8.856877 3.029356 11.108789 1.403345 9.055445 27 C 7.956417 3.776030 9.766144 1.402929 7.724492 28 C 9.889606 4.412638 12.213303 2.425529 9.874062 29 C 9.089006 4.958489 11.000637 2.426025 8.664348 30 C 9.999922 5.220287 12.170216 2.803607 9.700655 31 C 11.223466 6.625640 13.440797 4.232594 10.773600 32 H 4.948961 4.213325 4.838795 5.688319 6.037980 33 H 3.201964 3.824652 6.133011 4.641704 3.870379 34 H 2.648002 4.605604 5.111624 6.043710 4.137127 35 H 6.404072 4.865816 5.735770 4.895356 6.522057 36 H 6.152007 5.780721 4.323229 6.395750 6.579452 37 H 7.008178 4.632919 5.936802 5.357818 7.591616 38 H 3.679109 5.669682 5.131056 5.619076 3.143056 39 H 4.692623 7.283772 3.373841 7.427696 4.288524 40 H 5.042614 8.511466 2.162420 9.983782 6.325010 41 H 5.782202 9.438060 2.144950 9.846251 5.548933 42 H 1.081164 6.942562 5.166389 8.195474 3.149278 43 H 7.612266 1.080614 9.823249 2.949016 8.470723 44 H 3.135245 8.483093 6.222858 8.493038 1.081409 45 H 9.018854 2.733370 11.352798 2.164892 9.444856 46 H 7.345003 4.039228 8.860545 2.146571 7.005558 47 H 10.746960 5.073336 13.203911 3.408825 10.792050 48 H 9.408141 5.900113 11.153544 3.409494 8.755197 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076872 7.519647 8.393289 33 H 5.726189 4.945022 6.825791 6.182863 7.027881 34 H 7.074100 6.498760 8.292014 7.805548 8.620808 35 H 6.231099 4.686003 7.171663 5.872427 7.023140 36 H 7.688607 6.364376 8.747760 7.604506 8.716482 37 H 6.514679 5.552927 7.612935 6.804280 7.744584 38 H 6.945530 5.268769 7.798541 6.343949 7.541458 39 H 8.815690 7.029226 9.702190 8.105272 9.391210 40 H 11.151694 10.242958 12.388788 11.574239 12.588351 41 H 11.226540 9.500002 12.161288 10.580470 11.872503 42 H 9.177984 8.508196 10.291294 9.696827 10.532857 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617027 8.136620 10.323280 8.954024 10.023342 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344762 3.257871 0.000000 34 H 9.981561 2.609183 1.779648 0.000000 35 H 8.265168 3.059497 4.253876 4.743353 0.000000 36 H 9.995846 2.499027 4.713878 4.530878 1.776339 37 H 9.054171 2.476453 4.852335 4.878295 1.774386 38 H 8.708001 4.034412 2.593438 3.459706 3.483186 39 H 10.540163 4.309258 4.529279 4.583338 3.537613 40 H 13.946080 4.494157 6.149471 4.651479 6.451211 41 H 13.017698 5.796711 6.603376 6.120600 5.557138 42 H 11.802712 4.912389 3.586335 2.548796 6.839656 43 H 6.636522 5.146414 4.666354 5.387864 5.922138 44 H 10.998644 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841825 5.922697 7.089267 6.698145 46 H 4.598653 5.572176 4.465126 5.997028 3.825596 47 H 2.674798 8.955084 7.710593 9.129082 8.192162 48 H 2.675887 8.048522 6.678349 8.332616 6.087638 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984355 4.817124 0.000000 39 H 3.153656 4.698822 2.421694 0.000000 40 H 4.950465 6.147351 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418896 7.185359 4.509751 5.359443 4.681569 43 H 6.816082 5.593356 6.664923 8.344934 9.350633 44 H 7.263221 8.337614 3.667693 4.675050 7.143746 45 H 8.000833 6.729470 7.468076 9.319557 11.188584 46 H 5.531510 4.937832 4.364750 6.013016 9.487888 47 H 9.734442 8.528144 8.826497 10.758999 13.290939 48 H 7.849093 7.215586 6.434479 8.081290 11.917098 41 42 43 44 45 41 H 0.000000 42 H 6.242030 0.000000 43 H 10.483427 7.606892 0.000000 44 H 5.818812 4.166165 9.291849 0.000000 45 H 11.664049 9.217052 2.261050 10.089223 0.000000 46 H 8.481989 7.961237 4.792172 7.392867 4.297025 47 H 13.211955 11.101060 4.708317 11.248218 2.453834 48 H 10.525194 10.105655 6.344596 8.925427 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5800378844 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2417 748. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1272. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.10D-07 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000497 -0.000002329 -0.000001722 2 9 0.000000299 -0.000001739 -0.000000425 3 9 -0.000000300 0.000001063 0.000000203 4 8 -0.000000265 0.000001214 0.000000493 5 7 0.000000120 -0.000000575 0.000002046 6 7 0.000000120 -0.000000190 -0.000001168 7 7 -0.000000310 0.000000156 0.000003329 8 7 -0.000000242 -0.000000502 0.000004122 9 7 -0.000000339 0.000001755 -0.000000460 10 6 -0.000000104 0.000000088 0.000000195 11 6 0.000000100 -0.000000269 -0.000001210 12 6 0.000000079 -0.000000818 0.000001079 13 6 -0.000000187 0.000000280 0.000000095 14 6 -0.000000085 0.000000798 -0.000002137 15 6 0.000000070 -0.000000872 -0.000001165 16 6 0.000000225 -0.000000536 -0.000000153 17 6 -0.000000133 0.000001511 0.000000639 18 6 0.000000304 -0.000000911 -0.000001190 19 6 0.000000151 -0.000000367 0.000000035 20 6 -0.000000332 0.000001802 0.000000391 21 6 0.000000459 -0.000001812 0.000003112 22 6 0.000000452 -0.000002134 -0.000001583 23 6 -0.000000141 0.000000842 0.000000212 24 6 0.000000081 -0.000000347 -0.000001151 25 6 0.000000045 0.000000141 0.000003834 26 6 0.000000092 -0.000001023 -0.000001350 27 6 -0.000000162 0.000000820 -0.000000589 28 6 0.000000118 -0.000000547 -0.000000910 29 6 -0.000000489 0.000001406 -0.000000675 30 6 -0.000000251 0.000000711 -0.000000731 31 6 0.000000175 0.000001466 -0.000000777 32 1 0.000000268 -0.000001023 -0.000001546 33 1 0.000000117 -0.000001131 0.000001103 34 1 0.000000350 -0.000001870 0.000000733 35 1 -0.000000222 0.000001547 -0.000001853 36 1 -0.000000127 0.000001187 -0.000002108 37 1 0.000000009 0.000000527 -0.000003088 38 1 -0.000000218 0.000001116 0.000001380 39 1 -0.000000457 0.000002235 0.000000607 40 1 0.000000178 -0.000001096 -0.000000269 41 1 -0.000000531 0.000002715 0.000000641 42 1 0.000000247 -0.000002232 0.000002850 43 1 0.000000564 -0.000002897 -0.000001713 44 1 -0.000000357 0.000001001 0.000004703 45 1 0.000000429 -0.000001957 -0.000001650 46 1 -0.000000205 0.000001385 -0.000000546 47 1 0.000000283 -0.000000977 -0.000001351 48 1 -0.000000376 0.000002389 -0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004703 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000414 RMS 0.000000063 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= -4.09D-12 DEPred=-1.21D-12 R= 3.37D+00 Trust test= 3.37D+00 RLast= 1.46D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 253 252 251 250 249 248 247 246 245 244 RFO step: Lambda=-4.37054565D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00006926 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 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0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 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0.00000 0.00000 0.00000 0.00000 3.13751 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14131 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000451 0.000006 NO RMS Displacement 0.000069 0.000004 NO Predicted change in Energy=-2.771790D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720555 2.572122 2 9 0 -3.568673 -1.110819 1.745500 3 9 0 -7.012464 -1.111392 -1.422021 4 8 0 -0.870877 0.268666 -1.268116 5 7 0 -2.116408 2.042198 0.709495 6 7 0 1.546311 -1.023592 0.239125 7 7 0 -1.808008 2.736032 -0.408194 8 7 0 -3.470282 3.763690 0.716506 9 7 0 8.641705 0.969437 -1.663955 10 6 0 -1.557703 -0.217197 -0.142844 11 6 0 -0.888931 -1.569559 0.262732 12 6 0 -1.426326 0.804080 1.011971 13 6 0 -3.036609 -0.461798 -0.473754 14 6 0 -0.805605 -2.526532 -0.929605 15 6 0 0.475072 -1.390072 0.874455 16 6 0 -3.968622 -0.892792 0.471554 17 6 0 -3.517889 -0.263967 -1.770263 18 6 0 2.648267 -0.974196 1.063727 19 6 0 -5.305121 -1.117994 0.185304 20 6 0 -4.850759 -0.476816 -2.109106 21 6 0 -3.108967 2.666746 1.363180 22 6 0 2.400802 -1.320510 2.369777 23 6 0 -5.723934 -0.900685 -1.119226 24 6 0 3.942820 -0.566294 0.498526 25 6 0 -2.650123 3.756356 -0.359921 26 6 0 5.123695 -0.597611 1.256110 27 6 0 4.007732 -0.131870 -0.833867 28 6 0 6.332103 -0.203592 0.705823 29 6 0 5.211415 0.263857 -1.395443 30 6 0 6.383533 0.231282 -0.627090 31 6 0 7.628256 0.638103 -1.199075 32 1 0 -1.532954 -2.012613 1.028635 33 1 0 -0.366534 1.026417 1.160767 34 1 0 -1.844501 0.412589 1.939211 35 1 0 -0.148422 -2.116387 -1.697686 36 1 0 -1.795865 -2.689910 -1.362448 37 1 0 -0.407174 -3.492132 -0.607357 38 1 0 -1.058954 1.225584 -1.330580 39 1 0 -2.811897 0.059146 -2.526908 40 1 0 -5.991242 -1.450734 0.954914 41 1 0 -5.211326 -0.319914 -3.119413 42 1 0 -3.524180 2.297165 2.290501 43 1 0 3.083843 -1.358005 3.206304 44 1 0 -2.663381 4.517506 -1.127984 45 1 0 5.106087 -0.938809 2.285929 46 1 0 3.096031 -0.108669 -1.420143 47 1 0 7.239273 -0.232711 1.299910 48 1 0 5.250691 0.599689 -2.426300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617814 4.273519 6.296612 0.000000 5 N 5.082399 3.622692 6.201601 2.933889 0.000000 6 N 2.562503 5.332902 8.718930 3.128020 4.799565 7 N 5.939282 4.747273 6.551096 2.775891 1.351201 8 N 7.163211 4.982905 6.394276 4.786525 2.190105 9 N 9.353919 12.846992 15.793713 9.546570 11.068924 10 C 3.866004 2.899725 5.673649 1.405001 2.478608 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678889 2.965562 6.387353 2.407070 1.449358 13 C 5.018245 2.372638 4.138672 2.419707 2.918364 14 C 3.914643 4.098167 6.385153 2.816377 5.027737 15 C 1.750890 4.145910 7.836750 3.025492 4.303888 16 C 5.228884 1.352935 3.591432 3.737841 3.478718 17 C 6.258847 3.616673 3.612679 2.746365 3.664934 18 C 2.538598 6.255703 9.976346 4.400747 5.650331 19 C 6.534261 2.334419 2.344900 4.868036 4.519899 20 C 7.402937 4.111410 2.355364 4.135513 4.665471 21 C 5.965216 3.824591 6.104830 4.205182 1.342587 22 C 1.712817 6.005691 10.150420 5.144281 5.871075 23 C 7.495346 3.591094 1.340295 4.994167 5.001902 24 C 3.980068 7.633740 11.135703 5.195178 6.600226 25 C 7.080862 5.382000 6.622163 4.019268 2.089699 26 C 4.705557 8.721247 12.438758 6.561787 7.725702 27 C 4.975191 8.063088 11.079264 4.914248 6.679343 28 C 6.080284 9.996467 13.543606 7.483474 8.741905 29 C 6.293191 9.425773 12.301025 6.083627 7.828809 30 C 6.768109 10.318761 13.486564 7.282773 8.792887 31 C 8.193126 11.708991 14.746563 8.507439 10.028589 32 H 2.769298 2.339077 6.069838 3.304185 4.108985 33 H 3.283182 3.894019 7.443749 2.593842 2.073045 34 H 3.416191 2.308910 6.350451 3.354937 2.059553 35 H 4.380750 4.956290 6.942699 2.528824 5.192428 36 H 4.784369 3.910974 5.450520 3.101237 5.175764 37 H 3.818546 4.604526 7.068341 3.846456 5.940066 38 H 5.212945 4.606488 6.396412 0.977224 2.438641 39 H 6.468241 4.493885 4.498411 2.322932 3.858822 40 H 6.935520 2.570877 2.609188 5.840919 5.222561 41 H 8.358547 5.195308 2.598399 4.755336 5.460644 42 H 5.871141 3.451574 6.129372 4.880428 2.132232 43 H 2.447696 6.815498 11.109348 6.189208 6.696121 44 H 8.014963 6.383926 7.119372 4.613605 3.130920 45 H 4.437185 8.693280 12.674302 7.057856 7.970945 46 H 4.904186 7.446065 10.158106 3.987713 6.027528 47 H 6.780323 10.852710 14.535920 8.521776 9.646375 48 H 7.116511 9.905096 12.422613 6.238955 8.135611 6 7 8 9 10 6 N 0.000000 7 N 5.079887 0.000000 8 N 6.950696 2.254814 0.000000 9 N 7.611734 10.672128 12.656014 0.000000 10 C 3.229718 2.975672 4.499323 10.380260 0.000000 11 C 2.495805 4.453421 5.942460 10.049460 1.562252 12 C 3.574108 2.427959 3.608926 10.418886 1.547212 13 C 4.671934 3.426350 4.411298 11.825736 1.535087 14 C 3.025933 5.382495 7.026882 10.100136 2.552973 15 C 1.298270 4.886960 6.492459 8.871568 2.557872 16 C 5.521378 4.313997 4.689474 12.924730 2.578070 17 C 5.500981 3.711996 4.733741 12.222452 2.548138 18 C 1.377213 5.982536 7.746275 6.865804 4.440613 19 C 6.852294 5.237896 5.242104 14.222908 3.868108 20 C 6.836349 4.740656 5.279365 13.577054 3.844191 21 C 6.045967 2.198877 1.323639 12.252457 3.604394 22 C 2.314734 6.471997 7.940530 7.775843 4.816672 23 C 7.397073 5.391265 5.495930 14.497092 4.333354 24 C 2.453501 6.693245 8.587804 5.395768 5.548782 25 C 6.388805 1.323839 1.353296 11.703539 4.126697 26 C 3.743447 7.869663 9.652387 4.833096 6.836876 27 C 2.829324 6.498376 8.573199 4.834835 5.608820 28 C 4.877910 8.726043 10.574790 3.510856 7.935329 29 C 4.214537 7.507238 9.595886 3.512383 6.900824 30 C 5.071859 8.568725 10.553712 2.592162 7.968617 31 C 6.466816 9.698963 11.688298 1.163175 9.285957 32 H 3.329168 4.968879 6.100520 10.939212 2.143944 33 H 2.951430 2.731715 4.162125 9.440905 2.159829 34 H 4.055924 3.303033 3.920210 11.101955 2.194046 35 H 2.795990 5.288003 7.172056 9.316104 2.830287 36 H 4.063471 5.509227 6.983887 11.064565 2.767393 37 H 3.259804 6.386863 7.986376 10.144171 3.502097 38 H 3.782879 1.921804 4.055496 9.709765 1.934188 39 H 5.274205 3.558435 4.967581 11.522079 2.707975 40 H 7.583503 6.073427 5.796748 15.061171 4.731063 41 H 7.578958 5.317150 5.866970 13.988826 4.713754 42 H 6.398863 3.228127 2.151990 12.861157 4.013754 43 H 3.358568 7.331844 8.682592 7.747661 5.836281 44 H 7.091845 2.103191 2.149761 11.860904 4.960891 45 H 4.107139 8.280547 9.906093 5.634145 7.129218 46 H 2.447833 5.758990 7.916875 5.654756 4.827060 47 H 5.844704 9.673900 11.445792 3.492345 8.914514 48 H 4.843755 7.646041 9.795075 3.495263 7.227427 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904867 3.073808 0.000000 15 C 1.505631 2.906635 3.874437 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825836 4.489547 17 C 3.570583 3.640904 1.397033 3.630756 4.919998 18 C 3.675298 4.446038 5.911363 4.279293 2.220710 19 C 4.439892 4.407131 2.451755 4.844857 5.827485 20 C 4.745080 4.807136 2.442487 4.685704 6.172532 21 C 4.907732 2.534591 3.628685 6.126375 5.435252 22 C 3.914589 4.583059 6.195844 4.756202 2.439111 23 C 5.072914 5.090938 2.798387 5.183559 6.530079 24 C 4.940441 5.565005 7.047601 5.331945 3.584022 25 C 5.644012 3.477887 4.237353 6.572782 6.146239 26 C 6.171155 6.702770 8.342747 6.607169 4.731105 27 C 5.219845 5.814818 7.061251 5.376968 4.120816 28 C 7.362440 7.829581 9.446207 7.682288 5.978376 29 C 6.582186 7.081461 8.331025 6.648895 5.506439 30 C 7.544769 8.000532 9.446848 7.705892 6.308196 31 C 8.919256 9.322110 10.745939 9.012078 7.718877 32 H 1.094381 2.818760 2.631193 2.151244 2.107960 33 H 2.796150 1.093038 3.466373 4.145586 2.574819 34 H 2.766335 1.089913 2.829854 4.236489 3.124693 35 H 2.165782 4.183827 3.546448 1.090898 2.744483 36 H 2.172309 4.240565 2.700685 1.093005 3.442451 37 H 2.164586 4.703013 4.014311 1.093149 2.718967 38 H 3.221859 2.408354 2.737248 3.781975 3.749276 39 H 3.759331 3.872777 2.130099 3.641746 4.947087 40 H 5.150419 5.091748 3.427674 5.621350 6.467099 41 H 5.628821 5.714711 3.427687 5.392105 7.030743 42 H 5.099798 2.874879 3.935824 6.405293 5.620935 43 H 4.948969 5.461807 7.197634 5.796464 3.499176 44 H 6.491158 4.460857 5.035950 7.287603 6.982774 45 H 6.358570 6.879902 8.610858 6.914378 4.862324 46 H 4.565762 5.215362 6.215273 4.616216 3.711684 47 H 8.302445 8.732150 10.430345 8.657506 6.875675 48 H 7.044962 7.513058 8.580123 6.977971 6.136829 16 17 18 19 20 16 C 0.000000 17 C 2.371565 0.000000 18 C 6.643833 6.823299 0.000000 19 C 1.385239 2.783488 8.003043 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768861 4.309845 6.818496 4.531528 4.997258 22 C 6.660011 7.299803 1.373659 8.012127 8.564890 23 C 2.368916 2.386607 8.652423 1.387237 1.386348 24 C 7.918223 7.803909 1.470274 9.269677 9.172502 25 C 4.903506 4.347997 7.244159 5.577238 5.081554 26 C 9.130876 9.162272 2.511289 10.496554 10.527536 27 C 8.118211 7.584805 2.481637 9.420212 8.956455 28 C 10.326413 10.156623 3.780552 11.684693 11.534941 29 C 9.439099 8.753276 3.761651 10.724076 10.114606 30 C 10.470801 9.979493 4.273670 11.794286 11.353726 31 C 11.816185 11.197167 5.702637 13.125267 12.561728 32 H 2.738031 3.851176 4.308381 3.967467 4.817875 33 H 4.139253 4.493002 3.619516 5.471716 5.749787 34 H 2.893082 4.125306 4.782741 4.170703 5.120302 35 H 4.560341 3.845781 4.092856 5.579784 4.996942 36 H 3.363639 3.002812 5.346055 4.145037 3.845472 37 H 4.539221 4.631409 4.297469 5.500430 5.576094 38 H 4.025092 2.908340 4.931047 5.081358 4.228717 39 H 3.351861 1.084131 6.616181 3.867548 2.149133 40 H 2.153121 3.866843 8.653326 1.083410 3.411369 41 H 3.842857 2.165887 8.927483 3.401013 1.084135 42 H 3.698908 4.800962 7.092664 4.389410 5.367618 43 H 7.578426 8.339424 2.219836 8.919572 9.591036 44 H 5.790812 4.899509 7.948333 6.361005 5.539898 45 H 9.254426 9.554112 2.745161 10.622522 10.893509 46 H 7.355453 6.625001 2.668190 8.612523 7.985090 47 H 11.257832 11.186754 4.656492 12.624892 12.563831 48 H 9.778588 8.835399 4.629256 11.008909 10.163600 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072174 8.852159 0.000000 24 C 7.805632 2.539339 9.806889 0.000000 25 C 2.089705 7.664051 5.631419 7.930268 0.000000 26 C 8.856875 3.029354 11.108786 1.403346 9.055432 27 C 7.956550 3.776033 9.766157 1.402929 7.724634 28 C 9.889629 4.412638 12.213302 2.425530 9.874076 29 C 9.089150 4.958492 11.000650 2.426026 8.664505 30 C 10.000011 5.220289 12.170222 2.803608 9.700746 31 C 11.223570 6.625643 13.440804 4.232595 10.773707 32 H 4.948953 4.213325 4.838801 5.688318 6.037976 33 H 3.201967 3.824647 6.133010 4.641748 3.870380 34 H 2.648001 4.605607 5.111626 6.043747 4.137126 35 H 6.404068 4.865822 5.735754 4.895345 6.522057 36 H 6.151995 5.780724 4.323217 6.395739 6.579450 37 H 7.008173 4.632926 5.936796 5.357794 7.591615 38 H 3.679109 5.669669 5.131055 5.619093 3.143057 39 H 4.692613 7.283763 3.373841 7.427694 4.288516 40 H 5.042602 8.511475 2.162421 9.983793 6.325002 41 H 5.782188 9.438056 2.144951 9.846248 5.548922 42 H 1.081164 6.942569 5.166372 8.195527 3.149278 43 H 7.612268 1.080614 9.823251 2.949018 8.470715 44 H 3.135245 8.483084 6.222849 8.493083 1.081409 45 H 9.018792 2.733367 11.352791 2.164893 9.444781 46 H 7.345190 4.039233 8.860565 2.146571 7.005767 47 H 10.746950 5.073335 13.203906 3.408825 10.792027 48 H 9.408335 5.900118 11.153562 3.409495 8.755417 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718568 3.719466 2.452978 2.453516 1.428988 32 H 6.809181 6.140465 8.076873 7.519640 8.393286 33 H 5.726183 4.945139 6.825806 6.182979 7.027950 34 H 7.074100 6.498848 8.292031 7.805638 8.620865 35 H 6.231116 4.685948 7.171669 5.872373 7.023116 36 H 7.688620 6.364330 8.747764 7.604459 8.716460 37 H 6.514697 5.552842 7.612936 6.804195 7.744540 38 H 6.945513 5.268844 7.798538 6.344025 7.541495 39 H 8.815678 7.029240 9.702181 8.105286 9.391212 40 H 11.151698 10.242979 12.388795 11.574262 12.588367 41 H 11.226530 9.500006 12.161279 10.580473 11.872500 42 H 9.177987 8.508325 10.291321 9.696966 10.532948 43 H 2.922747 4.322032 4.258669 5.322882 5.301764 44 H 9.617011 8.136766 10.323291 8.954188 10.023436 45 H 1.085013 3.404506 2.130820 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158914 48 H 3.874249 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793710 0.000000 33 H 8.344838 3.257867 0.000000 34 H 9.981624 2.609179 1.779648 0.000000 35 H 8.265141 3.059497 4.253885 4.743355 0.000000 36 H 9.995820 2.499026 4.713882 4.530873 1.776339 37 H 9.054121 2.476454 4.852339 4.878295 1.774386 38 H 8.708045 4.034413 2.593438 3.459707 3.483188 39 H 10.540167 4.309265 4.529278 4.583339 3.537605 40 H 13.946098 4.494160 6.149471 4.651481 6.451196 41 H 13.017694 5.796719 6.603375 6.120600 5.557123 42 H 11.802816 4.912380 3.586339 2.548794 6.839650 43 H 6.636528 5.146413 4.666346 5.387866 5.922144 44 H 10.998756 6.969313 4.764619 5.189277 7.117451 45 H 4.581838 6.841835 5.922641 7.089228 6.698190 46 H 4.598653 5.572164 4.465296 5.997151 3.825498 47 H 2.674799 8.955088 7.710581 9.129078 8.192182 48 H 2.675888 8.048511 6.678500 8.332733 6.087558 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984362 4.817127 0.000000 39 H 3.153664 4.698823 2.421691 0.000000 40 H 4.950446 6.147342 6.059177 4.950865 0.000000 41 H 4.513223 6.281184 4.778146 2.500402 4.299671 42 H 6.418880 7.185351 4.509750 5.359432 4.681553 43 H 6.816085 5.593363 6.664909 8.344925 9.350643 44 H 7.263222 8.337615 3.667695 4.675042 7.143739 45 H 8.000872 6.729532 7.468029 9.319537 11.188582 46 H 5.531435 4.937700 4.364877 6.013044 9.487917 47 H 9.734459 8.528167 8.826475 10.758983 13.290941 48 H 7.849025 7.215469 6.434591 8.081313 11.917126 41 42 43 44 45 41 H 0.000000 42 H 6.242014 0.000000 43 H 10.483423 7.606900 0.000000 44 H 5.818801 4.166165 9.291839 0.000000 45 H 11.664037 9.216998 2.261036 10.089143 0.000000 46 H 8.482000 7.961414 4.792181 7.393083 4.297026 47 H 13.211943 11.101057 4.708314 11.248191 2.453832 48 H 10.525202 10.105839 6.344606 8.925662 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481266 4.304880 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740333 0.0625449 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5790063956 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2089. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 3454 3157. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2815. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 2431 776. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000438 -0.000002361 -0.000001662 2 9 0.000000388 -0.000001722 -0.000000321 3 9 -0.000000007 0.000001128 0.000000326 4 8 -0.000000304 0.000001066 0.000000450 5 7 -0.000000081 -0.000000925 0.000002705 6 7 0.000000261 -0.000000112 -0.000001162 7 7 0.000000066 0.000000540 0.000002195 8 7 0.000000451 -0.000001148 0.000004100 9 7 -0.000000230 0.000001825 -0.000000502 10 6 0.000000255 0.000000033 0.000000012 11 6 0.000000068 -0.000000209 -0.000001255 12 6 0.000000198 -0.000001124 0.000000983 13 6 0.000000161 0.000000474 0.000000211 14 6 -0.000000015 0.000000811 -0.000002101 15 6 0.000000274 -0.000000934 -0.000001207 16 6 -0.000000194 -0.000000774 0.000000228 17 6 -0.000000507 0.000001536 0.000000102 18 6 -0.000000136 -0.000000943 -0.000001499 19 6 0.000000057 -0.000000307 -0.000000125 20 6 -0.000000452 0.000001710 0.000000601 21 6 -0.000000323 -0.000000940 0.000003248 22 6 0.000000554 -0.000002157 -0.000001424 23 6 -0.000000219 0.000000856 -0.000000036 24 6 0.000000193 -0.000000377 -0.000001082 25 6 -0.000000465 0.000000420 0.000004238 26 6 0.000000303 -0.000001056 -0.000001348 27 6 -0.000000172 0.000000895 -0.000000646 28 6 0.000000232 -0.000000401 -0.000001444 29 6 0.000000060 0.000001498 -0.000000463 30 6 -0.000000066 0.000000739 -0.000000750 31 6 -0.000000583 0.000001219 -0.000000421 32 1 0.000000105 -0.000001041 -0.000001511 33 1 0.000000235 -0.000001048 0.000001099 34 1 0.000000270 -0.000001950 0.000000840 35 1 -0.000000224 0.000001573 -0.000001822 36 1 -0.000000204 0.000001184 -0.000002134 37 1 0.000000003 0.000000544 -0.000003053 38 1 -0.000000253 0.000001190 0.000001524 39 1 -0.000000372 0.000002234 0.000000625 40 1 0.000000196 -0.000001072 -0.000000303 41 1 -0.000000468 0.000002705 0.000000734 42 1 0.000000363 -0.000002318 0.000002742 43 1 0.000000583 -0.000002883 -0.000001655 44 1 -0.000000249 0.000000827 0.000004718 45 1 0.000000370 -0.000001995 -0.000001670 46 1 -0.000000294 0.000001399 -0.000000512 47 1 0.000000166 -0.000001001 -0.000001413 48 1 -0.000000431 0.000002392 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004718 RMS 0.000001292 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 0.000000089 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= 2.09D-11 DEPred=-2.77D-11 R=-7.55D-01 Trust test=-7.55D-01 RLast= 1.91D-04 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 ITU= -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 254 253 252 251 250 249 248 247 246 245 RFO step: Lambda=-8.96762692D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.37825 0.62175 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00004003 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84668 -0.00000 0.00000 -0.00000 0.00000 1.84668 R7 2.55340 0.00000 0.00000 -0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 -0.00000 0.00000 2.90089 R19 2.89345 -0.00000 0.00000 -0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 -0.00000 0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 -0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 0.00000 2.59584 R33 2.77841 0.00000 -0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70040 -0.00000 -0.00000 0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 0.00000 2.27545 A6 1.95771 -0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A12 1.91907 0.00000 -0.00000 0.00000 -0.00000 1.91907 A13 1.90757 0.00000 -0.00000 0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 0.00000 1.97153 A17 1.85482 0.00000 -0.00000 0.00000 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0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 -0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 -0.00000 -0.00000 -0.00000 -3.14115 D83 3.13212 0.00000 0.00000 -0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00001 0.00000 0.00001 -3.13585 D87 3.13892 -0.00000 -0.00000 0.00000 -0.00000 3.13892 D88 0.00166 -0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05105 0.00000 0.00005 0.00000 0.00005 -3.05100 D90 0.09114 0.00000 0.00005 0.00000 0.00005 0.09120 D91 0.09478 0.00000 0.00006 0.00000 0.00006 0.09484 D92 -3.04621 0.00000 0.00006 0.00000 0.00006 -3.04615 D93 -3.14155 0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 D96 -3.13993 -0.00000 0.00000 -0.00000 -0.00000 -3.13993 D97 3.14088 -0.00000 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3.14011 -0.00000 -0.00000 0.00000 -0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13751 0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14131 0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 -0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 -0.00000 -0.00088 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 0.000040 0.000004 NO Predicted change in Energy=-4.008133D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720570 2.572125 2 9 0 -3.568671 -1.110803 1.745509 3 9 0 -7.012471 -1.111387 -1.422001 4 8 0 -0.870878 0.268643 -1.268127 5 7 0 -2.116391 2.042199 0.709471 6 7 0 1.546307 -1.023599 0.239129 7 7 0 -1.807991 2.736020 -0.408226 8 7 0 -3.470250 3.763703 0.716474 9 7 0 8.641688 0.969489 -1.663938 10 6 0 -1.557702 -0.217207 -0.142849 11 6 0 -0.888935 -1.569569 0.262738 12 6 0 -1.426317 0.804080 1.011956 13 6 0 -3.036610 -0.461805 -0.473752 14 6 0 -0.805613 -2.526551 -0.929592 15 6 0 0.475068 -1.390082 0.874460 16 6 0 -3.968622 -0.892786 0.471563 17 6 0 -3.517893 -0.263983 -1.770261 18 6 0 2.648263 -0.974205 1.063729 19 6 0 -5.305124 -1.117984 0.185319 20 6 0 -4.850765 -0.476829 -2.109098 21 6 0 -3.108942 2.666762 1.363156 22 6 0 2.400801 -1.320523 2.369779 23 6 0 -5.723939 -0.900684 -1.119212 24 6 0 3.942815 -0.566295 0.498530 25 6 0 -2.650096 3.756353 -0.359957 26 6 0 5.123700 -0.597673 1.256093 27 6 0 4.007712 -0.131800 -0.833841 28 6 0 6.332105 -0.203640 0.705810 29 6 0 5.211393 0.263941 -1.395413 30 6 0 6.383522 0.231307 -0.627079 31 6 0 7.628242 0.638142 -1.199060 32 1 0 -1.532960 -2.012614 1.028643 33 1 0 -0.366523 1.026411 1.160748 34 1 0 -1.844492 0.412599 1.939200 35 1 0 -0.148427 -2.116414 -1.697676 36 1 0 -1.795873 -2.689928 -1.362435 37 1 0 -0.407186 -3.492150 -0.607337 38 1 0 -1.058948 1.225561 -1.330597 39 1 0 -2.811901 0.059120 -2.526912 40 1 0 -5.991244 -1.450713 0.954933 41 1 0 -5.211334 -0.319934 -3.119406 42 1 0 -3.524154 2.297192 2.290481 43 1 0 3.083842 -1.358014 3.206305 44 1 0 -2.663351 4.517496 -1.128027 45 1 0 5.106102 -0.938932 2.285892 46 1 0 3.096002 -0.108553 -1.420102 47 1 0 7.239284 -0.232807 1.299881 48 1 0 5.250658 0.599830 -2.426252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617822 4.273519 6.296612 0.000000 5 N 5.082411 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332896 8.718929 3.128017 4.799551 7 N 5.939294 4.747275 6.551099 2.775890 1.351201 8 N 7.163222 4.982913 6.394288 4.786525 2.190105 9 N 9.353918 12.846977 15.793710 9.546558 11.068877 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678900 2.965562 6.387353 2.407070 1.449358 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914638 4.098170 6.385158 2.816376 5.027737 15 C 1.750890 4.145908 7.836749 3.025495 4.303886 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255697 9.976345 4.400748 5.650321 19 C 6.534261 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665472 21 C 5.965227 3.824597 6.104837 4.205182 1.342587 22 C 1.712817 6.005688 10.150419 5.144287 5.871077 23 C 7.495346 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633732 11.135701 5.195174 6.600205 25 C 7.080874 5.382005 6.622171 4.019268 2.089699 26 C 4.705557 8.721247 12.438760 6.561796 7.725713 27 C 4.975189 8.063068 11.079258 4.914224 6.679276 28 C 6.080284 9.996464 13.543607 7.483478 8.741904 29 C 6.293190 9.425753 12.301019 6.083604 7.828739 30 C 6.768108 10.318748 13.486561 7.282764 8.792850 31 C 8.193125 11.708977 14.746559 8.507428 10.028546 32 H 2.769298 2.339076 6.069835 3.304185 4.108987 33 H 3.283195 3.894019 7.443749 2.593844 2.073045 34 H 3.416202 2.308909 6.350450 3.354936 2.059554 35 H 4.380745 4.956293 6.942706 2.528822 5.192427 36 H 4.784365 3.910980 5.450526 3.101233 5.175765 37 H 3.818536 4.604528 7.068345 3.846455 5.940066 38 H 5.212954 4.606489 6.396414 0.977224 2.438639 39 H 6.468245 4.493885 4.498411 2.322931 3.858822 40 H 6.935519 2.570878 2.609188 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460645 42 H 5.871152 3.451581 6.129379 4.880429 2.132232 43 H 2.447696 6.815495 11.109346 6.189214 6.696123 44 H 8.014975 6.383931 7.119381 4.613604 3.130920 45 H 4.437184 8.693287 12.674305 7.057874 7.970988 46 H 4.904184 7.446037 10.158096 3.987670 6.027426 47 H 6.780323 10.852712 14.535923 8.521787 9.646393 48 H 7.116510 9.905070 12.422604 6.238921 8.135514 6 7 8 9 10 6 N 0.000000 7 N 5.079873 0.000000 8 N 6.950680 2.254814 0.000000 9 N 7.611735 10.672077 12.655949 0.000000 10 C 3.229712 2.975672 4.499325 10.380246 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574095 2.427959 3.608926 10.418853 1.547212 13 C 4.671930 3.426351 4.411304 11.825726 1.535087 14 C 3.025938 5.382494 7.026886 10.100151 2.552973 15 C 1.298270 4.886958 6.492457 8.871568 2.557872 16 C 5.521375 4.313999 4.689483 12.924719 2.578070 17 C 5.500980 3.711998 4.733749 12.222446 2.548138 18 C 1.377212 5.982526 7.746261 6.865803 4.440610 19 C 6.852292 5.237899 5.242114 14.222899 3.868109 20 C 6.836348 4.740658 5.279374 13.577050 3.844191 21 C 6.045952 2.198878 1.323639 12.252402 3.604397 22 C 2.314734 6.472000 7.940530 7.775841 4.816674 23 C 7.397071 5.391268 5.495941 14.497087 4.333354 24 C 2.453501 6.693224 8.587777 5.395768 5.548775 25 C 6.388790 1.323839 1.353296 11.703477 4.126699 26 C 3.743444 7.869677 9.652397 4.833096 6.836880 27 C 2.829326 6.498303 8.573117 4.834835 5.608796 28 C 4.877909 8.726044 10.574785 3.510856 7.935330 29 C 4.214539 7.507161 9.595797 3.512383 6.900801 30 C 5.071859 8.568685 10.553661 2.592162 7.968605 31 C 6.466816 9.698917 11.688238 1.163175 9.285944 32 H 3.329169 4.968880 6.100523 10.939214 2.143943 33 H 2.951413 2.731716 4.162123 9.440866 2.159829 34 H 4.055912 3.303033 3.920211 11.101923 2.194045 35 H 2.795994 5.288001 7.172057 9.316119 2.830287 36 H 4.063474 5.509226 6.983892 11.064579 2.767392 37 H 3.259813 6.386862 7.986379 10.144198 3.502097 38 H 3.782871 1.921801 4.055495 9.709739 1.934187 39 H 5.274205 3.558435 4.967586 11.522075 2.707975 40 H 7.583500 6.073430 5.796759 15.061161 4.731064 41 H 7.578959 5.317152 5.866979 13.988825 4.713754 42 H 6.398849 3.228127 2.151990 12.861102 4.013756 43 H 3.358569 7.331847 8.682590 7.747657 5.836284 44 H 7.091830 2.103191 2.149761 11.860837 4.960892 45 H 4.107134 8.280593 9.906143 5.634146 7.129232 46 H 2.447838 5.758875 7.916754 5.654756 4.827022 47 H 5.844702 9.673921 11.445810 3.492345 8.914520 48 H 4.843758 7.645931 9.794950 3.495263 7.227395 11 12 13 14 15 11 C 0.000000 12 C 2.546432 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073811 0.000000 15 C 1.505631 2.906633 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825840 4.489545 17 C 3.570583 3.640904 1.397033 3.630758 4.919999 18 C 3.675298 4.446029 5.911361 4.279295 2.220710 19 C 4.439892 4.407131 2.451755 4.844861 5.827484 20 C 4.745080 4.807136 2.442487 4.685707 6.172532 21 C 4.907734 2.534592 3.628690 6.126379 5.435250 22 C 3.914589 4.583061 6.195845 4.756200 2.439111 23 C 5.072914 5.090939 2.798387 5.183563 6.530079 24 C 4.940441 5.564989 7.047596 5.331951 3.584022 25 C 5.644013 3.477888 4.237357 6.572783 6.146237 26 C 6.171152 6.702778 8.342751 6.607159 4.731103 27 C 5.219848 5.814766 7.061235 5.376997 4.120817 28 C 7.362438 7.829581 9.446207 7.682283 5.978375 29 C 6.582189 7.081409 8.331009 6.648924 5.506440 30 C 7.544770 8.000505 9.446840 7.705904 6.308196 31 C 8.919257 9.322079 10.745930 9.012092 7.718877 32 H 1.094381 2.818761 2.631191 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574816 34 H 2.766334 1.089913 2.829853 4.236489 3.124691 35 H 2.165782 4.183825 3.546451 1.090898 2.744483 36 H 2.172309 4.240565 2.700688 1.093005 3.442451 37 H 2.164586 4.703013 4.014313 1.093149 2.718967 38 H 3.221858 2.408353 2.737249 3.781974 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947088 40 H 5.150420 5.091749 3.427674 5.621355 6.467098 41 H 5.628821 5.714711 3.427687 5.392108 7.030744 42 H 5.099800 2.874880 3.935829 6.405297 5.620933 43 H 4.948970 5.461808 7.197635 5.796463 3.499176 44 H 6.491158 4.460857 5.035954 7.287603 6.982772 45 H 6.358563 6.879934 8.610868 6.914351 4.862320 46 H 4.565768 5.215283 6.215247 4.616266 3.711687 47 H 8.302442 8.732163 10.430350 8.657493 6.875673 48 H 7.044966 7.512987 8.580100 6.978013 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643829 6.823299 0.000000 19 C 1.385239 2.783487 8.003039 0.000000 20 C 2.758805 1.391640 8.157797 2.425257 0.000000 21 C 3.768868 4.309850 6.818483 4.531536 4.997265 22 C 6.660010 7.299805 1.373659 8.012126 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918217 7.803907 1.470274 9.269672 9.172501 25 C 4.903512 4.348003 7.244148 5.577245 5.081561 26 C 9.130877 9.162277 2.511288 10.496554 10.527539 27 C 8.118195 7.584794 2.481637 9.420199 8.956447 28 C 10.326412 10.156626 3.780551 11.684692 11.534944 29 C 9.439083 8.753265 3.761651 10.724064 10.114599 30 C 10.470792 9.979489 4.273669 11.794278 11.353723 31 C 11.816174 11.197162 5.702637 13.125259 12.561725 32 H 2.738029 3.851173 4.308382 3.967465 4.817872 33 H 4.139253 4.493002 3.619505 5.471716 5.749787 34 H 2.893081 4.125305 4.782732 4.170702 5.120301 35 H 4.560345 3.845786 4.092857 5.579789 4.996948 36 H 3.363645 3.002813 5.346057 4.145044 3.845475 37 H 4.539223 4.631410 4.297473 5.500433 5.576096 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653322 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698916 4.800967 7.092651 4.389418 5.367624 43 H 7.578424 8.339426 2.219835 8.919570 9.591037 44 H 5.790818 4.899515 7.948322 6.361012 5.539906 45 H 9.254434 9.554121 2.745159 10.622527 10.893516 46 H 7.355429 6.624982 2.668190 8.612505 7.985077 47 H 11.257835 11.186761 4.656491 12.624894 12.563836 48 H 9.778566 8.835382 4.629256 11.008892 10.163588 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072182 8.852159 0.000000 24 C 7.805608 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631427 7.930243 0.000000 26 C 8.856885 3.029355 11.108788 1.403345 9.055444 27 C 7.956476 3.776031 9.766148 1.402929 7.724552 28 C 9.889625 4.412638 12.213303 2.425530 9.874074 29 C 9.089072 4.958490 11.000642 2.426026 8.664417 30 C 9.999967 5.220288 12.170218 2.803608 9.700698 31 C 11.223518 6.625641 13.440799 4.232594 10.773651 32 H 4.948957 4.213325 4.838799 5.688319 6.037979 33 H 3.201965 3.824649 6.133011 4.641728 3.870379 34 H 2.648002 4.605607 5.111625 6.043731 4.137127 35 H 6.404070 4.865819 5.735761 4.895350 6.522057 36 H 6.152001 5.780723 4.323222 6.395744 6.579452 37 H 7.008175 4.632922 5.936798 5.357805 7.591616 38 H 3.679108 5.669673 5.131057 5.619082 3.143056 39 H 4.692617 7.283767 3.373841 7.427693 4.288520 40 H 5.042609 8.511472 2.162420 9.983788 6.325010 41 H 5.782194 9.438058 2.144950 9.846248 5.548929 42 H 1.081164 6.942568 5.166379 8.195503 3.149278 43 H 7.612267 1.080614 9.823251 2.949017 8.470716 44 H 3.135245 8.483086 6.222857 8.493058 1.081409 45 H 9.018837 2.733369 11.352796 2.164893 9.444831 46 H 7.345082 4.039229 8.860551 2.146571 7.005644 47 H 10.746967 5.073335 13.203909 3.408825 10.792048 48 H 9.408227 5.900115 11.153550 3.409494 8.755291 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718568 3.719466 2.452977 2.453516 1.428987 32 H 6.809179 6.140469 8.076872 7.519644 8.393288 33 H 5.726194 4.945076 6.825805 6.182917 7.027917 34 H 7.074107 6.498801 8.292029 7.805591 8.620839 35 H 6.231104 4.685979 7.171663 5.872403 7.023128 36 H 7.688610 6.364356 8.747759 7.604485 8.716470 37 H 6.514681 5.552889 7.612930 6.804242 7.744561 38 H 6.945523 5.268799 7.798541 6.343980 7.541474 39 H 8.815684 7.029230 9.702185 8.105275 9.391210 40 H 11.151698 10.242967 12.388793 11.574249 12.588359 41 H 11.226535 9.500001 12.161283 10.580468 11.872500 42 H 9.177995 8.508255 10.291316 9.696892 10.532905 43 H 2.922750 4.322027 4.258670 5.322877 5.301760 44 H 9.617024 8.136681 10.323290 8.954095 10.023386 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344801 3.257868 0.000000 34 H 9.981595 2.609181 1.779648 0.000000 35 H 8.265154 3.059497 4.253881 4.743354 0.000000 36 H 9.995833 2.499026 4.713881 4.530875 1.776339 37 H 9.054145 2.476454 4.852337 4.878295 1.774386 38 H 8.708021 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309263 4.529279 4.583338 3.537609 40 H 13.946089 4.494159 6.149471 4.651480 6.451202 41 H 13.017694 5.796716 6.603375 6.120599 5.557129 42 H 11.802766 4.912384 3.586337 2.548795 6.839653 43 H 6.636524 5.146414 4.666348 5.387866 5.922142 44 H 10.998695 6.969315 4.764618 5.189277 7.117450 45 H 4.581839 6.841828 5.922681 7.089259 6.698161 46 H 4.598653 5.572171 4.465200 5.997082 3.825555 47 H 2.674798 8.955086 7.710596 9.129089 8.192167 48 H 2.675887 8.048518 6.678418 8.332669 6.087604 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984360 4.817126 0.000000 39 H 3.153662 4.698824 2.421694 0.000000 40 H 4.950453 6.147346 6.059178 4.950865 0.000000 41 H 4.513224 6.281186 4.778149 2.500402 4.299670 42 H 6.418887 7.185355 4.509750 5.359435 4.681561 43 H 6.816084 5.593360 6.664912 8.344929 9.350640 44 H 7.263224 8.337615 3.667694 4.675047 7.143747 45 H 8.000846 6.729490 7.468057 9.319548 11.188586 46 H 5.531479 4.937777 4.364801 6.013025 9.487899 47 H 9.734446 8.528148 8.826489 10.758991 13.290943 48 H 7.849064 7.215535 6.434526 8.081297 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242020 0.000000 43 H 10.483425 7.606897 0.000000 44 H 5.818809 4.166165 9.291840 0.000000 45 H 11.664043 9.217041 2.261045 10.089195 0.000000 46 H 8.481990 7.961313 4.792175 7.392955 4.297025 47 H 13.211949 11.101072 4.708316 11.248213 2.453833 48 H 10.525194 10.105738 6.344600 8.925526 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5795147937 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42075075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3148. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2169 1038. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 3148. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 3399 3183. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000502 -0.000002387 -0.000001722 2 9 0.000000344 -0.000001737 -0.000000337 3 9 -0.000000190 0.000001088 0.000000248 4 8 -0.000000233 0.000001108 0.000000447 5 7 -0.000000113 -0.000000758 0.000002510 6 7 0.000000163 -0.000000182 -0.000001221 7 7 0.000000012 0.000000308 0.000002741 8 7 0.000000073 -0.000000937 0.000004246 9 7 -0.000000254 0.000001800 -0.000000495 10 6 -0.000000019 0.000000033 0.000000167 11 6 0.000000065 -0.000000264 -0.000001265 12 6 0.000000158 -0.000001023 0.000001054 13 6 -0.000000075 0.000000347 0.000000125 14 6 -0.000000060 0.000000808 -0.000002144 15 6 0.000000112 -0.000000844 -0.000001119 16 6 0.000000023 -0.000000602 -0.000000117 17 6 -0.000000236 0.000001513 0.000000486 18 6 0.000000134 -0.000000940 -0.000001280 19 6 0.000000142 -0.000000342 -0.000000024 20 6 -0.000000380 0.000001772 0.000000466 21 6 0.000000107 -0.000001269 0.000003060 22 6 0.000000462 -0.000002129 -0.000001465 23 6 -0.000000178 0.000000839 0.000000181 24 6 0.000000160 -0.000000345 -0.000001115 25 6 -0.000000275 0.000000286 0.000004046 26 6 0.000000242 -0.000001028 -0.000001315 27 6 -0.000000124 0.000000874 -0.000000720 28 6 0.000000156 -0.000000436 -0.000001241 29 6 -0.000000125 0.000001434 -0.000000512 30 6 -0.000000035 0.000000796 -0.000000848 31 6 -0.000000470 0.000001244 -0.000000480 32 1 0.000000229 -0.000001023 -0.000001523 33 1 0.000000179 -0.000001091 0.000001098 34 1 0.000000320 -0.000001868 0.000000757 35 1 -0.000000228 0.000001548 -0.000001837 36 1 -0.000000140 0.000001192 -0.000002106 37 1 0.000000002 0.000000535 -0.000003075 38 1 -0.000000245 0.000001216 0.000001395 39 1 -0.000000422 0.000002238 0.000000607 40 1 0.000000193 -0.000001086 -0.000000285 41 1 -0.000000516 0.000002715 0.000000647 42 1 0.000000345 -0.000002237 0.000002730 43 1 0.000000569 -0.000002891 -0.000001703 44 1 -0.000000304 0.000000936 0.000004689 45 1 0.000000403 -0.000001970 -0.000001651 46 1 -0.000000248 0.000001380 -0.000000535 47 1 0.000000205 -0.000000992 -0.000001357 48 1 -0.000000431 0.000002370 -0.000000212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004689 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000031 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= -1.59D-11 DEPred=-4.01D-11 R= 3.97D-01 Trust test= 3.97D-01 RLast= 1.18D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 ITU= 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 255 254 253 252 251 250 249 248 247 246 RFO step: Lambda=-8.82796331D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77027 0.22973 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 0.00000 2.65507 R6 1.84668 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 -0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 -0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90089 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 -0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 0.00000 -0.00000 2.61904 R46 2.04881 0.00000 -0.00000 0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 -0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 -0.00000 0.00000 0.00000 1.90987 A5 2.27545 0.00000 -0.00000 0.00000 0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 -0.00000 0.00000 0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 -0.00000 0.00000 0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 -0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 -0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 0.00000 0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 0.00000 -0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 -0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 -0.00000 0.00000 0.00000 1.89117 A36 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000010 0.000004 NO Predicted change in Energy=-2.496490D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572119 2 9 0 -3.568667 -1.110802 1.745511 3 9 0 -7.012476 -1.111379 -1.421989 4 8 0 -0.870880 0.268638 -1.268133 5 7 0 -2.116384 2.042197 0.709469 6 7 0 1.546305 -1.023602 0.239126 7 7 0 -1.807986 2.736017 -0.408229 8 7 0 -3.470237 3.763706 0.716477 9 7 0 8.641685 0.969504 -1.663929 10 6 0 -1.557701 -0.217210 -0.142854 11 6 0 -0.888936 -1.569573 0.262732 12 6 0 -1.426311 0.804076 1.011952 13 6 0 -3.036611 -0.461805 -0.473752 14 6 0 -0.805615 -2.526554 -0.929598 15 6 0 0.475067 -1.390089 0.874455 16 6 0 -3.968622 -0.892784 0.471565 17 6 0 -3.517898 -0.263982 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305124 -1.117979 0.185325 20 6 0 -4.850771 -0.476825 -2.109093 21 6 0 -3.108930 2.666763 1.363157 22 6 0 2.400798 -1.320534 2.369776 23 6 0 -5.723943 -0.900679 -1.119204 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650088 3.756353 -0.359958 26 6 0 5.123695 -0.597657 1.256100 27 6 0 4.007713 -0.131812 -0.833844 28 6 0 6.332099 -0.203620 0.705819 29 6 0 5.211393 0.263932 -1.395414 30 6 0 6.383519 0.231315 -0.627075 31 6 0 7.628238 0.638154 -1.199053 32 1 0 -1.532962 -2.012619 1.028637 33 1 0 -0.366517 1.026406 1.160741 34 1 0 -1.844485 0.412596 1.939197 35 1 0 -0.148428 -2.116418 -1.697681 36 1 0 -1.795875 -2.689928 -1.362443 37 1 0 -0.407191 -3.492155 -0.607344 38 1 0 -1.058948 1.225557 -1.330602 39 1 0 -2.811907 0.059119 -2.526912 40 1 0 -5.991244 -1.450707 0.954941 41 1 0 -5.211343 -0.319930 -3.119400 42 1 0 -3.524140 2.297195 2.290484 43 1 0 3.083840 -1.358029 3.206302 44 1 0 -2.663343 4.517495 -1.128028 45 1 0 5.106094 -0.938905 2.285903 46 1 0 3.096006 -0.108577 -1.420109 47 1 0 7.239276 -0.232774 1.299894 48 1 0 5.250661 0.599813 -2.426256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082413 3.622694 6.201602 2.933889 0.000000 6 N 2.562503 5.332892 8.718930 3.128018 4.799545 7 N 5.939298 4.747275 6.551098 2.775890 1.351201 8 N 7.163224 4.982913 6.394290 4.786526 2.190105 9 N 9.353918 12.846970 15.793712 9.546557 11.068863 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678902 2.965562 6.387353 2.407070 1.449358 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228881 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255692 9.976344 4.400750 5.650314 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665473 21 C 5.965228 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005682 10.150417 5.144291 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135702 5.195175 6.600196 25 C 7.080877 5.382005 6.622171 4.019268 2.089699 26 C 4.705557 8.721238 12.438759 6.561795 7.725696 27 C 4.975190 8.063066 11.079261 4.914228 6.679273 28 C 6.080284 9.996455 13.543607 7.483477 8.741886 29 C 6.293190 9.425750 12.301023 6.083607 7.828734 30 C 6.768108 10.318742 13.486563 7.282764 8.792837 31 C 8.193125 11.708971 14.746561 8.507427 10.028532 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283200 3.894019 7.443749 2.593844 2.073045 34 H 3.416201 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942713 2.528822 5.192427 36 H 4.784364 3.910985 5.450531 3.101229 5.175766 37 H 3.818534 4.604530 7.068347 3.846454 5.940066 38 H 5.212958 4.606489 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871152 3.451583 6.129382 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189218 6.696121 44 H 8.014979 6.383931 7.119382 4.613604 3.130920 45 H 4.437184 8.693276 12.674303 7.057872 7.970966 46 H 4.904184 7.446037 10.158101 3.987677 6.027432 47 H 6.780323 10.852702 14.535922 8.521784 9.646370 48 H 7.116510 9.905068 12.422610 6.238925 8.135514 6 7 8 9 10 6 N 0.000000 7 N 5.079869 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672064 12.655929 0.000000 10 C 3.229711 2.975671 4.499326 10.380242 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418841 1.547212 13 C 4.671930 3.426351 4.411306 11.825724 1.535088 14 C 3.025940 5.382493 7.026887 10.100155 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689485 12.924716 2.578070 17 C 5.500982 3.711997 4.733752 12.222448 2.548138 18 C 1.377212 5.982523 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242116 14.222897 3.868109 20 C 6.836350 4.740658 5.279377 13.577054 3.844191 21 C 6.045946 2.198878 1.323639 12.252383 3.604398 22 C 2.314734 6.472000 7.940526 7.775841 4.816674 23 C 7.397072 5.391267 5.495944 14.497088 4.333354 24 C 2.453501 6.693217 8.587765 5.395768 5.548773 25 C 6.388785 1.323839 1.353296 11.703460 4.126699 26 C 3.743445 7.869661 9.652375 4.833095 6.836876 27 C 2.829326 6.498303 8.573114 4.834835 5.608796 28 C 4.877909 8.726027 10.574761 3.510856 7.935325 29 C 4.214539 7.507158 9.595791 3.512382 6.900801 30 C 5.071859 8.568674 10.553645 2.592162 7.968602 31 C 6.466815 9.698905 11.688220 1.163175 9.285941 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951405 2.731716 4.162122 9.440852 2.159829 34 H 4.055904 3.303034 3.920211 11.101910 2.194045 35 H 2.795995 5.288000 7.172059 9.316122 2.830288 36 H 4.063476 5.509224 6.983895 11.064583 2.767392 37 H 3.259818 6.386861 7.986380 10.144206 3.502097 38 H 3.782870 1.921801 4.055496 9.709734 1.934187 39 H 5.274208 3.558435 4.967589 11.522079 2.707975 40 H 7.583499 6.073429 5.796761 15.061158 4.731064 41 H 7.578962 5.317151 5.866983 13.988831 4.713754 42 H 6.398842 3.228127 2.151990 12.861082 4.013757 43 H 3.358569 7.331849 8.682587 7.747657 5.836284 44 H 7.091827 2.103190 2.149762 11.860821 4.960892 45 H 4.107136 8.280574 9.906114 5.634145 7.129227 46 H 2.447836 5.758884 7.916762 5.654756 4.827025 47 H 5.844703 9.673900 11.445780 3.492344 8.914514 48 H 4.843757 7.645933 9.794950 3.495262 7.227395 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911360 4.279297 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171154 6.702764 8.342747 6.607166 4.731104 27 C 5.219848 5.814763 7.061236 5.376996 4.120817 28 C 7.362439 7.829566 9.446204 7.682290 5.978376 29 C 6.582189 7.081404 8.331010 6.648924 5.506440 30 C 7.544770 8.000494 9.446839 7.705907 6.308196 31 C 8.919257 9.322067 10.745928 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620930 43 H 4.948970 5.461806 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358565 6.879917 8.610863 6.914361 4.862321 46 H 4.565767 5.215286 6.215251 4.616260 3.711686 47 H 8.302443 8.732145 10.430346 8.657501 6.875674 48 H 7.044966 7.512985 8.580103 6.978010 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309852 6.818475 4.531538 4.997267 22 C 6.660007 7.299805 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269670 9.172503 25 C 4.903513 4.348004 7.244143 5.577245 5.081562 26 C 9.130872 9.162277 2.511289 10.496550 10.527540 27 C 8.118195 7.584798 2.481637 9.420200 8.956452 28 C 10.326407 10.156626 3.780552 11.684688 11.534945 29 C 9.439083 8.753269 3.761651 10.724064 10.114604 30 C 10.470789 9.979491 4.273669 11.794277 11.353726 31 C 11.816171 11.197164 5.702637 13.125257 12.561728 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493002 3.619497 5.471715 5.749787 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845792 4.092858 5.579795 4.996955 36 H 3.363650 3.002813 5.346058 4.145050 3.845478 37 H 4.539225 4.631411 4.297478 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800970 7.092641 4.389421 5.367627 43 H 7.578420 8.339427 2.219836 8.919565 9.591037 44 H 5.790818 4.899516 7.948318 6.361013 5.539907 45 H 9.254427 9.554120 2.745160 10.622522 10.893515 46 H 7.355431 6.624988 2.668190 8.612508 7.985084 47 H 11.257829 11.186760 4.656492 12.624889 12.563836 48 H 9.778567 8.835388 4.629256 11.008895 10.163595 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631428 7.930234 0.000000 26 C 8.856863 3.029355 11.108787 1.403345 9.055426 27 C 7.956472 3.776031 9.766151 1.402929 7.724552 28 C 9.889602 4.412638 12.213302 2.425530 9.874054 29 C 9.089065 4.958491 11.000645 2.426026 8.664413 30 C 9.999951 5.220288 12.170219 2.803608 9.700685 31 C 11.223501 6.625641 13.440801 4.232594 10.773636 32 H 4.948959 4.213325 4.838796 5.688319 6.037979 33 H 3.201965 3.824647 6.133011 4.641717 3.870379 34 H 2.648002 4.605602 5.111624 6.043720 4.137127 35 H 6.404071 4.865818 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632923 5.936800 5.357811 7.591617 38 H 3.679109 5.669676 5.131057 5.619081 3.143056 39 H 4.692619 7.283769 3.373841 7.427697 4.288521 40 H 5.042611 8.511467 2.162420 9.983785 6.325010 41 H 5.782196 9.438059 2.144950 9.846252 5.548930 42 H 1.081164 6.942560 5.166382 8.195490 3.149278 43 H 7.612262 1.080614 9.823248 2.949017 8.470716 44 H 3.135245 8.483086 6.222858 8.493050 1.081409 45 H 9.018810 2.733368 11.352793 2.164893 9.444807 46 H 7.345088 4.039230 8.860556 2.146571 7.005654 47 H 10.746939 5.073335 13.203907 3.408825 10.792022 48 H 9.408225 5.900116 11.153554 3.409494 8.755293 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076873 7.519644 8.393289 33 H 5.726176 4.945070 6.825787 6.182910 7.027904 34 H 7.074091 6.498796 8.292013 7.805584 8.620827 35 H 6.231110 4.685977 7.171669 5.872403 7.023131 36 H 7.688616 6.364355 8.747766 7.604485 8.716473 37 H 6.514694 5.552890 7.612942 6.804244 7.744569 38 H 6.945517 5.268802 7.798534 6.343982 7.541471 39 H 8.815686 7.029236 9.702187 8.105281 9.391213 40 H 11.151693 10.242967 12.388788 11.574249 12.588356 41 H 11.226537 9.500008 12.161286 10.580475 11.872505 42 H 9.177972 8.508249 10.291292 9.696883 10.532887 43 H 2.922749 4.322028 4.258670 5.322878 5.301761 44 H 9.617006 8.136682 10.323270 8.954092 10.023373 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344787 3.257870 0.000000 34 H 9.981582 2.609182 1.779648 0.000000 35 H 8.265157 3.059497 4.253878 4.743353 0.000000 36 H 9.995836 2.499026 4.713879 4.530876 1.776339 37 H 9.054153 2.476453 4.852336 4.878295 1.774386 38 H 8.708016 4.034412 2.593437 3.459705 3.483187 39 H 10.540167 4.309261 4.529279 4.583338 3.537613 40 H 13.946086 4.494157 6.149471 4.651480 6.451207 41 H 13.017699 5.796714 6.603375 6.120599 5.557136 42 H 11.802746 4.912387 3.586336 2.548795 6.839655 43 H 6.636524 5.146414 4.666348 5.387861 5.922141 44 H 10.998681 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841831 5.922660 7.089239 6.698169 46 H 4.598653 5.572170 4.465203 5.997083 3.825548 47 H 2.674798 8.955087 7.710575 9.129070 8.192175 48 H 2.675887 8.048517 6.678414 8.332666 6.087601 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147348 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185356 4.509750 5.359438 4.681564 43 H 6.816084 5.593360 6.664916 8.344931 9.350634 44 H 7.263222 8.337615 3.667694 4.675048 7.143747 45 H 8.000855 6.729508 7.468048 9.319548 11.188579 46 H 5.531473 4.937770 4.364810 6.013033 9.487902 47 H 9.734454 8.528163 8.826480 10.758993 13.290937 48 H 7.849061 7.215533 6.434530 8.081304 11.917111 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818810 4.166165 9.291841 0.000000 45 H 11.664044 9.217012 2.261042 10.089171 0.000000 46 H 8.481998 7.961317 4.792176 7.392966 4.297025 47 H 13.211951 11.101042 4.708316 11.248187 2.453833 48 H 10.525202 10.105734 6.344601 8.925530 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796873539 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2339 1794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2418. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000471 -0.000002374 -0.000001633 2 9 0.000000323 -0.000001750 -0.000000351 3 9 -0.000000186 0.000001084 0.000000235 4 8 -0.000000226 0.000001128 0.000000483 5 7 0.000000087 -0.000000817 0.000002334 6 7 0.000000044 -0.000000182 -0.000001100 7 7 -0.000000191 0.000000370 0.000002898 8 7 0.000000021 -0.000000760 0.000004091 9 7 -0.000000306 0.000001786 -0.000000468 10 6 0.000000032 0.000000097 0.000000143 11 6 0.000000134 -0.000000321 -0.000001213 12 6 0.000000173 -0.000001017 0.000001057 13 6 -0.000000023 0.000000333 0.000000169 14 6 -0.000000083 0.000000835 -0.000002118 15 6 0.000000205 -0.000000783 -0.000001297 16 6 0.000000097 -0.000000586 -0.000000010 17 6 -0.000000344 0.000001517 0.000000355 18 6 0.000000166 -0.000000953 -0.000001314 19 6 0.000000032 -0.000000355 -0.000000086 20 6 -0.000000344 0.000001780 0.000000477 21 6 0.000000127 -0.000001336 0.000003066 22 6 0.000000441 -0.000002124 -0.000001529 23 6 -0.000000156 0.000000852 0.000000169 24 6 0.000000091 -0.000000366 -0.000001085 25 6 -0.000000164 0.000000211 0.000004029 26 6 0.000000313 -0.000001016 -0.000001319 27 6 -0.000000138 0.000000896 -0.000000753 28 6 0.000000128 -0.000000448 -0.000001284 29 6 -0.000000146 0.000001448 -0.000000500 30 6 -0.000000073 0.000000755 -0.000000752 31 6 -0.000000328 0.000001294 -0.000000559 32 1 0.000000231 -0.000001028 -0.000001520 33 1 0.000000161 -0.000001104 0.000001096 34 1 0.000000303 -0.000001873 0.000000779 35 1 -0.000000219 0.000001546 -0.000001860 36 1 -0.000000153 0.000001185 -0.000002115 37 1 0.000000006 0.000000526 -0.000003087 38 1 -0.000000258 0.000001171 0.000001404 39 1 -0.000000420 0.000002236 0.000000616 40 1 0.000000206 -0.000001089 -0.000000249 41 1 -0.000000500 0.000002709 0.000000673 42 1 0.000000301 -0.000002274 0.000002836 43 1 0.000000587 -0.000002903 -0.000001680 44 1 -0.000000328 0.000000937 0.000004725 45 1 0.000000402 -0.000001998 -0.000001633 46 1 -0.000000252 0.000001393 -0.000000538 47 1 0.000000196 -0.000001017 -0.000001348 48 1 -0.000000445 0.000002387 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004725 RMS 0.000001282 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 0.000000020 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= -1.14D-11 DEPred=-2.50D-12 R= 4.55D+00 Trust test= 4.55D+00 RLast= 3.47D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 ITU= 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 256 255 254 253 252 251 250 249 248 247 RFO step: Lambda=-5.05428348D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002541 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 -0.00000 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-3.13679 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00000 0.00001 0.00001 -3.13034 D105 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00198 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 -0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000166 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-4.205010D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747695 -1.720574 2.572128 2 9 0 -3.568670 -1.110798 1.745513 3 9 0 -7.012473 -1.111386 -1.421993 4 8 0 -0.870878 0.268632 -1.268131 5 7 0 -2.116385 2.042200 0.709461 6 7 0 1.546305 -1.023601 0.239131 7 7 0 -1.807982 2.736016 -0.408239 8 7 0 -3.470236 3.763709 0.716458 9 7 0 8.641680 0.969510 -1.663931 10 6 0 -1.557701 -0.217212 -0.142851 11 6 0 -0.888936 -1.569573 0.262741 12 6 0 -1.426313 0.804080 1.011951 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805616 -2.526559 -0.929585 15 6 0 0.475067 -1.390086 0.874463 16 6 0 -3.968623 -0.892784 0.471566 17 6 0 -3.517895 -0.263990 -1.770260 18 6 0 2.648262 -0.974208 1.063731 19 6 0 -5.305125 -1.117981 0.185324 20 6 0 -4.850767 -0.476834 -2.109095 21 6 0 -3.108933 2.666769 1.363144 22 6 0 2.400800 -1.320527 2.369781 23 6 0 -5.723941 -0.900685 -1.119206 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650084 3.756352 -0.359974 26 6 0 5.123704 -0.597703 1.256085 27 6 0 4.007703 -0.131765 -0.833828 28 6 0 6.332107 -0.203665 0.705803 29 6 0 5.211382 0.263981 -1.395399 30 6 0 6.383516 0.231318 -0.627075 31 6 0 7.628235 0.638159 -1.199055 32 1 0 -1.532963 -2.012615 1.028648 33 1 0 -0.366519 1.026409 1.160742 34 1 0 -1.844489 0.412603 1.939196 35 1 0 -0.148429 -2.116426 -1.697670 36 1 0 -1.795876 -2.689936 -1.362428 37 1 0 -0.407190 -3.492158 -0.607326 38 1 0 -1.058945 1.225552 -1.330603 39 1 0 -2.811903 0.059109 -2.526912 40 1 0 -5.991245 -1.450706 0.954941 41 1 0 -5.211337 -0.319943 -3.119404 42 1 0 -3.524146 2.297204 2.290471 43 1 0 3.083842 -1.358014 3.206307 44 1 0 -2.663336 4.517492 -1.128047 45 1 0 5.106111 -0.938993 2.285874 46 1 0 3.095988 -0.108496 -1.420082 47 1 0 7.239291 -0.232856 1.299865 48 1 0 5.250642 0.599898 -2.426230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436905 0.000000 3 F 8.748961 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082415 3.622696 6.201603 2.933888 0.000000 6 N 2.562503 5.332894 8.718929 3.128015 4.799545 7 N 5.939298 4.747277 6.551101 2.775889 1.351201 8 N 7.163226 4.982917 6.394292 4.786525 2.190105 9 N 9.353917 12.846971 15.793707 9.546552 11.068858 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678904 2.965563 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914636 4.098171 6.385160 2.816375 5.027737 15 C 1.750890 4.145907 7.836750 3.025495 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478722 17 C 6.258851 3.616673 3.612679 2.746364 3.664936 18 C 2.538598 6.255696 9.976344 4.400747 5.650317 19 C 6.534261 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824601 6.104840 4.205182 1.342587 22 C 1.712817 6.005687 10.150419 5.144289 5.871078 23 C 7.495347 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633729 11.135700 5.195172 6.600197 25 C 7.080878 5.382009 6.622175 4.019267 2.089699 26 C 4.705557 8.721249 12.438761 6.561800 7.725721 27 C 4.975189 8.063060 11.079254 4.914213 6.679245 28 C 6.080284 9.996464 13.543608 7.483480 8.741907 29 C 6.293189 9.425745 12.301016 6.083593 7.828708 30 C 6.768107 10.318744 13.486560 7.282759 8.792835 31 C 8.193124 11.708972 14.746557 8.507423 10.028528 32 H 2.769298 2.339076 6.069835 3.304185 4.108988 33 H 3.283200 3.894019 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354936 2.059554 35 H 4.380743 4.956294 6.942709 2.528822 5.192426 36 H 4.784364 3.910982 5.450528 3.101232 5.175766 37 H 3.818533 4.604529 7.068346 3.846455 5.940066 38 H 5.212956 4.606489 6.396416 0.977224 2.438638 39 H 6.468247 4.493885 4.498411 2.322931 3.858822 40 H 6.935520 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755335 5.460645 42 H 5.871157 3.451584 6.129381 4.880429 2.132232 43 H 2.447697 6.815494 11.109346 6.189216 6.696123 44 H 8.014979 6.383934 7.119387 4.613603 3.130920 45 H 4.437184 8.693292 12.674308 7.057882 7.971012 46 H 4.904183 7.446024 10.158090 3.987649 6.027377 47 H 6.780323 10.852715 14.535925 8.521792 9.646404 48 H 7.116509 9.905058 12.422599 6.238905 8.135470 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672055 12.655921 0.000000 10 C 3.229710 2.975672 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574091 2.427959 3.608926 10.418839 1.547212 13 C 4.671929 3.426353 4.411307 11.825721 1.535088 14 C 3.025939 5.382493 7.026887 10.100157 2.552972 15 C 1.298271 4.886957 6.492456 8.871567 2.557871 16 C 5.521373 4.314002 4.689487 12.924714 2.578071 17 C 5.500980 3.711999 4.733751 12.222442 2.548138 18 C 1.377212 5.982522 7.746256 6.865803 4.440609 19 C 6.852291 5.237901 5.242119 14.222895 3.868109 20 C 6.836348 4.740660 5.279378 13.577048 3.844191 21 C 6.045947 2.198878 1.323639 12.252379 3.604398 22 C 2.314734 6.472000 7.940529 7.775840 4.816675 23 C 7.397071 5.391270 5.495946 14.497083 4.333354 24 C 2.453501 6.693215 8.587766 5.395767 5.548773 25 C 6.388783 1.323839 1.353296 11.703450 4.126700 26 C 3.743443 7.869684 9.652405 4.833095 6.836883 27 C 2.829328 6.498268 8.573079 4.834835 5.608785 28 C 4.877908 8.726046 10.574787 3.510855 7.935331 29 C 4.214540 7.507125 9.595756 3.512382 6.900791 30 C 5.071859 8.568667 10.553640 2.592162 7.968600 31 C 6.466815 9.698896 11.688213 1.163175 9.285938 32 H 3.329170 4.968880 6.100526 10.939214 2.143944 33 H 2.951407 2.731716 4.162122 9.440851 2.159829 34 H 4.055908 3.303034 3.920211 11.101911 2.194045 35 H 2.795994 5.287999 7.172057 9.316124 2.830287 36 H 4.063475 5.509226 6.983895 11.064584 2.767392 37 H 3.259817 6.386861 7.986380 10.144208 3.502097 38 H 3.782866 1.921800 4.055494 9.709727 1.934187 39 H 5.274204 3.558436 4.967587 11.522072 2.707974 40 H 7.583499 6.073432 5.796765 15.061157 4.731064 41 H 7.578958 5.317153 5.866982 13.988823 4.713754 42 H 6.398844 3.228127 2.151990 12.861081 4.013757 43 H 3.358569 7.331846 8.682589 7.747655 5.836284 44 H 7.091823 2.103190 2.149762 11.860807 4.960893 45 H 4.107132 8.280617 9.906170 5.634146 7.129240 46 H 2.447841 5.758820 7.916697 5.654756 4.827004 47 H 5.844701 9.673932 11.445823 3.492344 8.914524 48 H 4.843760 7.645879 9.794892 3.495262 7.227380 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906632 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825841 4.489545 17 C 3.570583 3.640904 1.397033 3.630759 4.919999 18 C 3.675298 4.446026 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844863 5.827484 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907735 2.534592 3.628692 6.126380 5.435249 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183565 6.530079 24 C 4.940441 5.564983 7.047594 5.331953 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702785 8.342753 6.607153 4.731102 27 C 5.219850 5.814743 7.061227 5.377010 4.120818 28 C 7.362437 7.829583 9.446208 7.682280 5.978374 29 C 6.582191 7.081387 8.331001 6.648937 5.506440 30 C 7.544770 8.000494 9.446836 7.705908 6.308196 31 C 8.919256 9.322066 10.745925 9.012097 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574815 34 H 2.766334 1.089913 2.829852 4.236489 3.124690 35 H 2.165782 4.183824 3.546453 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718967 38 H 3.221858 2.408352 2.737250 3.781974 3.749275 39 H 3.759331 3.872776 2.130098 3.641747 4.947089 40 H 5.150420 5.091749 3.427674 5.621357 6.467097 41 H 5.628821 5.714711 3.427687 5.392109 7.030744 42 H 5.099802 2.874880 3.935830 6.405299 5.620933 43 H 4.948970 5.461808 7.197635 5.796463 3.499176 44 H 6.491158 4.460857 5.035957 7.287603 6.982771 45 H 6.358560 6.879952 8.610873 6.914336 4.862317 46 H 4.565771 5.215246 6.215234 4.616289 3.711689 47 H 8.302440 8.732172 10.430353 8.657485 6.875672 48 H 7.044969 7.512955 8.580089 6.978032 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643828 6.823298 0.000000 19 C 1.385239 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157796 2.425257 0.000000 21 C 3.768871 4.309851 6.818479 4.531539 4.997266 22 C 6.660010 7.299806 1.373659 8.012126 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918215 7.803906 1.470274 9.269671 9.172500 25 C 4.903516 4.348005 7.244142 5.577249 5.081565 26 C 9.130879 9.162279 2.511288 10.496556 10.527541 27 C 8.118188 7.584788 2.481637 9.420194 8.956443 28 C 10.326412 10.156627 3.780551 11.684693 11.534945 29 C 9.439076 8.753259 3.761651 10.724058 10.114594 30 C 10.470788 9.979486 4.273669 11.794275 11.353721 31 C 11.816170 11.197158 5.702636 13.125255 12.561723 32 H 2.738029 3.851173 4.308382 3.967464 4.817871 33 H 4.139253 4.493002 3.619501 5.471716 5.749788 34 H 2.893081 4.125304 4.782729 4.170701 5.120300 35 H 4.560347 3.845788 4.092856 5.579791 4.996951 36 H 3.363647 3.002814 5.346057 4.145046 3.845477 37 H 4.539224 4.631411 4.297475 5.500434 5.576097 38 H 4.025095 2.908345 4.931040 5.081361 4.228722 39 H 3.351862 1.084131 6.616182 3.867548 2.149133 40 H 2.153121 3.866843 8.653321 1.083410 3.411368 41 H 3.842857 2.165887 8.927484 3.401013 1.084135 42 H 3.698918 4.800967 7.092647 4.389421 5.367625 43 H 7.578424 8.339427 2.219835 8.919569 9.591038 44 H 5.790822 4.899518 7.948316 6.361017 5.539910 45 H 9.254438 9.554126 2.745158 10.622531 10.893519 46 H 7.355418 6.624972 2.668190 8.612496 7.985070 47 H 11.257838 11.186764 4.656491 12.624896 12.563839 48 H 9.778556 8.835374 4.629256 11.008884 10.163581 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072184 8.852159 0.000000 24 C 7.805598 2.539338 9.806886 0.000000 25 C 2.089705 7.664051 5.631432 7.930232 0.000000 26 C 8.856893 3.029356 11.108789 1.403345 9.055452 27 C 7.956443 3.776030 9.766144 1.402929 7.724514 28 C 9.889627 4.412638 12.213304 2.425529 9.874075 29 C 9.089037 4.958489 11.000637 2.426025 8.664376 30 C 9.999950 5.220287 12.170215 2.803607 9.700677 31 C 11.223498 6.625640 13.440797 4.232594 10.773626 32 H 4.948959 4.213326 4.838798 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641720 3.870378 34 H 2.648003 4.605608 5.111624 6.043725 4.137127 35 H 6.404070 4.865817 5.735763 4.895351 6.522057 36 H 6.152003 5.780723 4.323225 6.395745 6.579453 37 H 7.008177 4.632921 5.936800 5.357809 7.591617 38 H 3.679108 5.669673 5.131058 5.619076 3.143055 39 H 4.692617 7.283768 3.373841 7.427693 4.288521 40 H 5.042613 8.511472 2.162420 9.983787 6.325014 41 H 5.782195 9.438059 2.144950 9.846248 5.548932 42 H 1.081164 6.942568 5.166381 8.195495 3.149278 43 H 7.612266 1.080614 9.823251 2.949016 8.470715 44 H 3.135245 8.483085 6.222863 8.493046 1.081409 45 H 9.018863 2.733370 11.352799 2.164892 9.444857 46 H 7.345032 4.039228 8.860544 2.146571 7.005585 47 H 10.746979 5.073336 13.203911 3.408825 10.792061 48 H 9.408177 5.900113 11.153543 3.409494 8.755231 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140471 8.076872 7.519646 8.393289 33 H 5.726201 4.945048 6.825807 6.182890 7.027904 34 H 7.074113 6.498781 8.292031 7.805571 8.620829 35 H 6.231097 4.685993 7.171658 5.872417 7.023132 36 H 7.688604 6.364368 8.747756 7.604497 8.716474 37 H 6.514672 5.552911 7.612925 6.804263 7.744570 38 H 6.945528 5.268777 7.798542 6.343959 7.541464 39 H 8.815686 7.029224 9.702186 8.105270 9.391207 40 H 11.151699 10.242962 12.388793 11.574243 12.588356 41 H 11.226536 9.499998 12.161284 10.580465 11.872498 42 H 9.178004 8.508224 10.291319 9.696859 10.532888 43 H 2.922751 4.322025 4.258670 5.322874 5.301759 44 H 9.617031 8.136640 10.323290 8.954050 10.023363 45 H 1.085013 3.404505 2.130821 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344787 3.257868 0.000000 34 H 9.981583 2.609182 1.779648 0.000000 35 H 8.265159 3.059497 4.253880 4.743354 0.000000 36 H 9.995837 2.499026 4.713880 4.530875 1.776339 37 H 9.054155 2.476454 4.852336 4.878295 1.774386 38 H 8.708009 4.034412 2.593436 3.459705 3.483187 39 H 10.540160 4.309262 4.529279 4.583337 3.537610 40 H 13.946085 4.494159 6.149471 4.651480 6.451204 41 H 13.017692 5.796715 6.603376 6.120598 5.557132 42 H 11.802746 4.912387 3.586337 2.548796 6.839653 43 H 6.636522 5.146415 4.666348 5.387867 5.922141 44 H 10.998668 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841825 5.922702 7.089276 6.698145 46 H 4.598653 5.572175 4.465156 5.997050 3.825582 47 H 2.674798 8.955084 7.710606 9.129098 8.192158 48 H 2.675887 8.048521 6.678381 8.332641 6.087625 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984359 4.817125 0.000000 39 H 3.153662 4.698824 2.421695 0.000000 40 H 4.950456 6.147347 6.059179 4.950865 0.000000 41 H 4.513226 6.281187 4.778151 2.500402 4.299670 42 H 6.418890 7.185356 4.509749 5.359435 4.681564 43 H 6.816084 5.593360 6.664912 8.344930 9.350639 44 H 7.263225 8.337615 3.667693 4.675048 7.143752 45 H 8.000833 6.729468 7.468070 9.319552 11.188590 46 H 5.531500 4.937813 4.364763 6.013015 9.487891 47 H 9.734438 8.528136 8.826496 10.758994 13.290945 48 H 7.849082 7.215566 6.434494 8.081288 11.917102 41 42 43 44 45 41 H 0.000000 42 H 6.242020 0.000000 43 H 10.483425 7.606897 0.000000 44 H 5.818813 4.166165 9.291838 0.000000 45 H 11.664046 9.217067 2.261050 10.089221 0.000000 46 H 8.481984 7.961267 4.792172 7.392893 4.297025 47 H 13.211951 11.101084 4.708318 11.248225 2.453834 48 H 10.525189 10.105692 6.344596 8.925462 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797425595 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 369. Iteration 1 A*A^-1 deviation from orthogonality is 1.82D-15 for 1674 1515. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 245. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.54D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000521 -0.000002395 -0.000001716 2 9 0.000000308 -0.000001720 -0.000000448 3 9 -0.000000299 0.000001067 0.000000202 4 8 -0.000000172 0.000001112 0.000000452 5 7 -0.000000148 -0.000000709 0.000002526 6 7 0.000000139 -0.000000219 -0.000001219 7 7 0.000000066 0.000000205 0.000002826 8 7 0.000000023 -0.000000965 0.000004297 9 7 -0.000000239 0.000001819 -0.000000499 10 6 -0.000000152 0.000000003 0.000000159 11 6 0.000000032 -0.000000274 -0.000001247 12 6 0.000000142 -0.000001029 0.000001061 13 6 -0.000000206 0.000000297 0.000000135 14 6 -0.000000085 0.000000788 -0.000002144 15 6 0.000000095 -0.000000834 -0.000001128 16 6 0.000000167 -0.000000555 -0.000000139 17 6 -0.000000129 0.000001502 0.000000629 18 6 0.000000238 -0.000000895 -0.000001179 19 6 0.000000216 -0.000000348 0.000000045 20 6 -0.000000334 0.000001808 0.000000379 21 6 0.000000188 -0.000001257 0.000002957 22 6 0.000000430 -0.000002147 -0.000001525 23 6 -0.000000158 0.000000838 0.000000266 24 6 0.000000159 -0.000000340 -0.000001102 25 6 -0.000000332 0.000000314 0.000004080 26 6 0.000000188 -0.000001037 -0.000001301 27 6 -0.000000103 0.000000877 -0.000000762 28 6 0.000000099 -0.000000475 -0.000001146 29 6 -0.000000212 0.000001411 -0.000000520 30 6 -0.000000011 0.000000830 -0.000000915 31 6 -0.000000438 0.000001232 -0.000000500 32 1 0.000000273 -0.000000998 -0.000001538 33 1 0.000000179 -0.000001099 0.000001095 34 1 0.000000325 -0.000001845 0.000000750 35 1 -0.000000218 0.000001548 -0.000001852 36 1 -0.000000116 0.000001198 -0.000002091 37 1 0.000000001 0.000000537 -0.000003084 38 1 -0.000000269 0.000001236 0.000001351 39 1 -0.000000436 0.000002237 0.000000591 40 1 0.000000187 -0.000001088 -0.000000273 41 1 -0.000000538 0.000002717 0.000000613 42 1 0.000000369 -0.000002202 0.000002703 43 1 0.000000566 -0.000002894 -0.000001720 44 1 -0.000000309 0.000000949 0.000004684 45 1 0.000000418 -0.000001956 -0.000001659 46 1 -0.000000222 0.000001376 -0.000000537 47 1 0.000000235 -0.000000991 -0.000001319 48 1 -0.000000438 0.000002370 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004684 RMS 0.000001283 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 0.000000045 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= 3.68D-11 DEPred=-4.21D-12 R=-8.76D+00 Trust test=-8.76D+00 RLast= 8.95D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 ITU= 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 257 256 255 254 253 252 251 250 249 248 RFO step: Lambda=-2.37424551D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00005717 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 -0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 -0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 -0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 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2.10656 A59 2.25351 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07291 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 -0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 -0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12112 D3 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D5 -2.79782 0.00000 0.00000 -0.00001 -0.00001 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00001 -0.00001 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00001 -0.00001 1.40477 D8 3.11190 -0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 0.00000 0.00000 0.00000 0.00000 1.09985 D12 -3.12375 -0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 0.00000 0.00000 0.00000 0.00000 2.11949 D14 -2.07793 0.00000 0.00000 0.00000 0.00000 -2.07793 D15 -0.01835 -0.00000 0.00000 0.00000 0.00000 -0.01835 D16 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00696 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11995 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13422 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 0.00000 0.00000 0.00000 0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91569 0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 0.00000 0.00000 0.00001 0.00001 1.25266 D32 -2.98203 -0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 0.00001 0.00001 -0.81756 D35 1.23093 -0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 0.00000 0.00000 0.00001 0.00001 -2.93432 D38 -0.88582 -0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 0.00000 0.00000 0.00000 0.00000 -0.92405 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 -0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11795 D61 1.06270 0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93529 -0.00000 0.00000 -0.00000 -0.00000 1.93529 D64 -1.23684 -0.00000 0.00000 -0.00000 -0.00000 -1.23684 D65 -2.16756 -0.00000 0.00000 -0.00000 -0.00000 -2.16756 D66 0.94349 -0.00000 0.00000 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0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13586 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00001 -0.00001 0.00165 D89 -3.05097 -0.00000 0.00000 -0.00009 -0.00009 -3.05107 D90 0.09122 -0.00000 0.00000 -0.00009 -0.00009 0.09113 D91 0.09487 -0.00000 0.00000 -0.00010 -0.00010 0.09477 D92 -3.04612 -0.00000 0.00000 -0.00010 -0.00010 -3.04622 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 0.00000 0.00000 -0.00001 -0.00001 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00420 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13035 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00198 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00216 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 0.00001 0.00001 3.13251 D112 -0.00575 0.00000 0.00000 0.00001 0.00001 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00031 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13751 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000371 0.000006 NO RMS Displacement 0.000057 0.000004 NO Predicted change in Energy=-2.101118D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747691 -1.720594 2.572108 2 9 0 -3.568663 -1.110808 1.745507 3 9 0 -7.012479 -1.111371 -1.421986 4 8 0 -0.870882 0.268647 -1.268135 5 7 0 -2.116385 2.042194 0.709479 6 7 0 1.546307 -1.023601 0.239120 7 7 0 -1.807993 2.736020 -0.408216 8 7 0 -3.470242 3.763700 0.716502 9 7 0 8.641692 0.969490 -1.663926 10 6 0 -1.557702 -0.217208 -0.142857 11 6 0 -0.888935 -1.569572 0.262720 12 6 0 -1.426310 0.804073 1.011954 13 6 0 -3.036611 -0.461801 -0.473754 14 6 0 -0.805613 -2.526546 -0.929616 15 6 0 0.475067 -1.390091 0.874446 16 6 0 -3.968620 -0.892784 0.471564 17 6 0 -3.517901 -0.263973 -1.770260 18 6 0 2.648261 -0.974211 1.063723 19 6 0 -5.305123 -1.117978 0.185325 20 6 0 -4.850775 -0.476814 -2.109092 21 6 0 -3.108930 2.666756 1.363175 22 6 0 2.400796 -1.320541 2.369770 23 6 0 -5.723945 -0.900672 -1.119202 24 6 0 3.942814 -0.566296 0.498529 25 6 0 -2.650097 3.756354 -0.359937 26 6 0 5.123685 -0.597600 1.256119 27 6 0 4.007727 -0.131870 -0.833863 28 6 0 6.332091 -0.203567 0.705838 29 6 0 5.211409 0.263870 -1.395433 30 6 0 6.383523 0.231308 -0.627074 31 6 0 7.628244 0.638143 -1.199051 32 1 0 -1.532961 -2.012623 1.028623 33 1 0 -0.366515 1.026403 1.160741 34 1 0 -1.844480 0.412587 1.939198 35 1 0 -0.148424 -2.116406 -1.697695 36 1 0 -1.795873 -2.689916 -1.362462 37 1 0 -0.407190 -3.492149 -0.607366 38 1 0 -1.058953 1.225566 -1.330601 39 1 0 -2.811912 0.059131 -2.526912 40 1 0 -5.991241 -1.450709 0.954942 41 1 0 -5.211349 -0.319915 -3.119397 42 1 0 -3.524134 2.297183 2.290503 43 1 0 3.083837 -1.358045 3.206296 44 1 0 -2.663357 4.517500 -1.128003 45 1 0 5.106075 -0.938796 2.285939 46 1 0 3.096029 -0.108678 -1.420144 47 1 0 7.239258 -0.232676 1.299930 48 1 0 5.250686 0.599704 -2.426290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436893 0.000000 3 F 8.748952 4.678983 0.000000 4 O 4.617827 4.273518 6.296612 0.000000 5 N 5.082410 3.622690 6.201600 2.933890 0.000000 6 N 2.562503 5.332890 8.718932 3.128023 4.799547 7 N 5.939298 4.747270 6.551093 2.775891 1.351201 8 N 7.163219 4.982908 6.394286 4.786528 2.190105 9 N 9.353918 12.846970 15.793719 9.546564 11.068874 10 C 3.866011 2.899725 5.673649 1.405001 2.478609 11 C 2.834541 3.096782 6.367571 2.392257 3.840714 12 C 3.678899 2.965560 6.387352 2.407070 1.449358 13 C 5.018245 2.372638 4.138672 2.419707 2.918365 14 C 3.914637 4.098175 6.385165 2.816374 5.027738 15 C 1.750889 4.145902 7.836748 3.025499 4.303885 16 C 5.228876 1.352935 3.591432 3.737841 3.478718 17 C 6.258848 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255688 9.976345 4.400753 5.650314 19 C 6.534251 2.334419 2.344899 4.868036 4.519898 20 C 7.402934 4.111410 2.355364 4.135513 4.665472 21 C 5.965222 3.824594 6.104838 4.205185 1.342587 22 C 1.712817 6.005675 10.150414 5.144293 5.871072 23 C 7.495339 3.591094 1.340295 4.994167 5.001902 24 C 3.980068 7.633723 11.135704 5.195181 6.600198 25 C 7.080876 5.381999 6.622165 4.019270 2.089699 26 C 4.705557 8.721227 12.438757 6.561789 7.725668 27 C 4.975191 8.063074 11.079271 4.914248 6.679313 28 C 6.080284 9.996445 13.543606 7.483473 8.741865 29 C 6.293191 9.425758 12.301034 6.083625 7.828772 30 C 6.768109 10.318741 13.486569 7.282771 8.792845 31 C 8.193125 11.708970 14.746568 8.507435 10.028542 32 H 2.769296 2.339076 6.069831 3.304185 4.108988 33 H 3.283200 3.894018 7.443748 2.593843 2.073045 34 H 3.416194 2.308908 6.350450 3.354937 2.059553 35 H 4.380743 4.956299 6.942719 2.528822 5.192428 36 H 4.784365 3.910990 5.450534 3.101226 5.175765 37 H 3.818536 4.604531 7.068348 3.846454 5.940066 38 H 5.212960 4.606487 6.396412 0.977224 2.438641 39 H 6.468246 4.493885 4.498411 2.322932 3.858825 40 H 6.935508 2.570878 2.609187 5.840919 5.222560 41 H 8.358546 5.195308 2.598399 4.755336 5.460646 42 H 5.871143 3.451580 6.129384 4.880431 2.132231 43 H 2.447696 6.815481 11.109339 6.189221 6.696120 44 H 8.014978 6.383924 7.119373 4.613605 3.130920 45 H 4.437185 8.693257 12.674297 7.057859 7.970913 46 H 4.904186 7.446054 10.158116 3.987714 6.027504 47 H 6.780323 10.852686 14.535918 8.521775 9.646332 48 H 7.116511 9.905082 12.422625 6.238952 8.135574 6 7 8 9 10 6 N 0.000000 7 N 5.079874 0.000000 8 N 6.950677 2.254814 0.000000 9 N 7.611734 10.672082 12.655946 0.000000 10 C 3.229713 2.975671 4.499326 10.380247 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574089 2.427959 3.608926 10.418846 1.547212 13 C 4.671932 3.426348 4.411305 11.825729 1.535087 14 C 3.025940 5.382493 7.026887 10.100151 2.552973 15 C 1.298271 4.886960 6.492455 8.871567 2.557872 16 C 5.521373 4.313994 4.689480 12.924719 2.578070 17 C 5.500985 3.711995 4.733752 12.222456 2.548138 18 C 1.377212 5.982526 7.746253 6.865803 4.440610 19 C 6.852291 5.237893 5.242111 14.222901 3.868108 20 C 6.836353 4.740655 5.279376 13.577062 3.844191 21 C 6.045946 2.198878 1.323639 12.252394 3.604398 22 C 2.314734 6.472002 7.940522 7.775842 4.816673 23 C 7.397074 5.391263 5.495940 14.497094 4.333354 24 C 2.453501 6.693224 8.587768 5.395767 5.548775 25 C 6.388790 1.323839 1.353296 11.703482 4.126699 26 C 3.743448 7.869637 9.652342 4.833095 6.836868 27 C 2.829323 6.498352 8.573163 4.834834 5.608812 28 C 4.877911 8.726010 10.574736 3.510855 7.935319 29 C 4.214537 7.507205 9.595840 3.512382 6.900815 30 C 5.071859 8.568688 10.553657 2.592161 7.968606 31 C 6.466815 9.698921 11.688235 1.163175 9.285945 32 H 3.329169 4.968879 6.100523 10.939213 2.143943 33 H 2.951405 2.731717 4.162122 9.440856 2.159829 34 H 4.055901 3.303033 3.920210 11.101911 2.194046 35 H 2.795995 5.288002 7.172061 9.316117 2.830289 36 H 4.063476 5.509222 6.983894 11.064578 2.767391 37 H 3.259818 6.386862 7.986380 10.144201 3.502097 38 H 3.782877 1.921803 4.055498 9.709747 1.934187 39 H 5.274212 3.558435 4.967591 11.522089 2.707975 40 H 7.583499 6.073423 5.796754 15.061161 4.731063 41 H 7.578965 5.317149 5.866983 13.988842 4.713754 42 H 6.398840 3.228127 2.151989 12.861089 4.013758 43 H 3.358569 7.331853 8.682585 7.747660 5.836284 44 H 7.091833 2.103190 2.149762 11.860848 4.960891 45 H 4.107141 8.280524 9.906049 5.634144 7.129211 46 H 2.447831 5.758970 7.916848 5.654755 4.827054 47 H 5.844705 9.673865 11.445732 3.492344 8.914503 48 H 4.843754 7.646006 9.795029 3.495262 7.227417 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073814 0.000000 15 C 1.505631 2.906630 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825846 4.489542 17 C 3.570582 3.640905 1.397033 3.630761 4.920000 18 C 3.675299 4.446021 5.911360 4.279298 2.220710 19 C 4.439892 4.407130 2.451755 4.844868 5.827481 20 C 4.745080 4.807136 2.442487 4.685712 6.172533 21 C 4.907734 2.534592 3.628693 6.126381 5.435246 22 C 3.914589 4.583054 6.195843 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183570 6.530078 24 C 4.940442 5.564980 7.047598 5.331955 3.584022 25 C 5.644013 3.477887 4.237355 6.572784 6.146238 26 C 6.171157 6.702741 8.342742 6.607181 4.731106 27 C 5.219846 5.814791 7.061249 5.376978 4.120816 28 C 7.362441 7.829548 9.446201 7.682302 5.978377 29 C 6.582187 7.081429 8.331023 6.648907 5.506439 30 C 7.544770 8.000498 9.446843 7.705905 6.308197 31 C 8.919256 9.322071 10.745933 9.012092 7.718877 32 H 1.094381 2.818764 2.631188 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145581 2.574815 34 H 2.766333 1.089913 2.829854 4.236489 3.124683 35 H 2.165782 4.183824 3.546459 1.090898 2.744482 36 H 2.172309 4.240565 2.700691 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718969 38 H 3.221859 2.408354 2.737248 3.781972 3.749281 39 H 3.759330 3.872777 2.130098 3.641747 4.947091 40 H 5.150420 5.091748 3.427674 5.621363 6.467094 41 H 5.628820 5.714712 3.427687 5.392112 7.030746 42 H 5.099801 2.874880 3.935834 6.405301 5.620927 43 H 4.948969 5.461804 7.197632 5.796463 3.499175 44 H 6.491158 4.460857 5.035951 7.287603 6.982774 45 H 6.358572 6.879875 8.610852 6.914390 4.862325 46 H 4.565762 5.215339 6.215273 4.616223 3.711684 47 H 8.302447 8.732115 10.430338 8.657521 6.875676 48 H 7.044962 7.513026 8.580122 6.977982 6.136829 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643825 6.823302 0.000000 19 C 1.385238 2.783487 8.003036 0.000000 20 C 2.758806 1.391640 8.157800 2.425257 0.000000 21 C 3.768868 4.309854 6.818472 4.531535 4.997268 22 C 6.660002 7.299805 1.373659 8.012117 8.564891 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918214 7.803913 1.470274 9.269671 9.172508 25 C 4.903507 4.348002 7.244146 5.577238 5.081559 26 C 9.130864 9.162275 2.511289 10.496544 10.527539 27 C 8.118205 7.584812 2.481637 9.420209 8.956464 28 C 10.326401 10.156626 3.780552 11.684684 11.534946 29 C 9.439093 8.753283 3.761651 10.724074 10.114617 30 C 10.470791 9.979498 4.273670 11.794279 11.353734 31 C 11.816174 11.197171 5.702637 13.125260 12.561736 32 H 2.738027 3.851169 4.308382 3.967461 4.817867 33 H 4.139252 4.493002 3.619495 5.471715 5.749787 34 H 2.893081 4.125306 4.782717 4.170702 5.120302 35 H 4.560354 3.845796 4.092858 5.579800 4.996960 36 H 3.363654 3.002812 5.346059 4.145054 3.845478 37 H 4.539226 4.631410 4.297480 5.500436 5.576098 38 H 4.025092 2.908341 4.931049 5.081357 4.228718 39 H 3.351862 1.084131 6.616188 3.867548 2.149133 40 H 2.153121 3.866843 8.653317 1.083410 3.411368 41 H 3.842857 2.165887 8.927489 3.401013 1.084135 42 H 3.698918 4.800974 7.092635 4.389421 5.367631 43 H 7.578415 8.339427 2.219836 8.919560 9.591036 44 H 5.790812 4.899513 7.948323 6.361004 5.539901 45 H 9.254413 9.554113 2.745161 10.622510 10.893510 46 H 7.355450 6.625010 2.668190 8.612524 7.985102 47 H 11.257818 11.186756 4.656492 12.624880 12.563834 48 H 9.778583 8.835408 4.629256 11.008909 10.163612 21 22 23 24 25 21 C 0.000000 22 C 6.875235 0.000000 23 C 5.072183 8.852154 0.000000 24 C 7.805596 2.539339 9.806890 0.000000 25 C 2.089705 7.664051 5.631422 7.930242 0.000000 26 C 8.856830 3.029354 11.108784 1.403346 9.055398 27 C 7.956513 3.776034 9.766162 1.402929 7.724605 28 C 9.889576 4.412638 12.213301 2.425530 9.874034 29 C 9.089105 4.958493 11.000656 2.426026 8.664466 30 C 9.999958 5.220289 12.170224 2.803608 9.700701 31 C 11.223510 6.625642 13.440806 4.232594 10.773655 32 H 4.948958 4.213324 4.838794 5.688319 6.037978 33 H 3.201965 3.824645 6.133010 4.641716 3.870379 34 H 2.648002 4.605594 5.111625 6.043716 4.137126 35 H 6.404073 4.865819 5.735773 4.895352 6.522060 36 H 6.152004 5.780724 4.323230 6.395747 6.579449 37 H 7.008177 4.632926 5.936801 5.357813 7.591617 38 H 3.679112 5.669680 5.131054 5.619089 3.143058 39 H 4.692623 7.283771 3.373841 7.427703 4.288522 40 H 5.042607 8.511462 2.162420 9.983784 6.325002 41 H 5.782198 9.438059 2.144951 9.846257 5.548928 42 H 1.081164 6.942551 5.166384 8.195486 3.149278 43 H 7.612258 1.080614 9.823245 2.949018 8.470719 44 H 3.135245 8.483088 6.222850 8.493060 1.081409 45 H 9.018747 2.733366 11.352786 2.164894 9.444749 46 H 7.345162 4.039233 8.860573 2.146571 7.005746 47 H 10.746892 5.073334 13.203902 3.408825 10.791981 48 H 9.408290 5.900118 11.153570 3.409494 8.755377 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719465 2.452977 2.453515 1.428987 32 H 6.809184 6.140465 8.076875 7.519641 8.393288 33 H 5.726149 4.945103 6.825766 6.182938 7.027907 34 H 7.074065 6.498818 8.291992 7.805604 8.620826 35 H 6.231125 4.685956 7.171680 5.872384 7.023128 36 H 7.688630 6.364337 8.747776 7.604469 8.716471 37 H 6.514719 5.552861 7.612962 6.804218 7.744566 38 H 6.945507 5.268836 7.798528 6.344014 7.541482 39 H 8.815686 7.029251 9.702189 8.105297 9.391222 40 H 11.151686 10.242975 12.388782 11.574257 12.588358 41 H 11.226539 9.500020 12.161289 10.580489 11.872513 42 H 9.177935 8.508284 10.291262 9.696917 10.532890 43 H 2.922747 4.322033 4.258669 5.322882 5.301764 44 H 9.616980 8.136739 10.323251 8.954151 10.023393 45 H 1.085013 3.404506 2.130820 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344791 3.257872 0.000000 34 H 9.981582 2.609183 1.779648 0.000000 35 H 8.265153 3.059497 4.253876 4.743353 0.000000 36 H 9.995832 2.499027 4.713878 4.530878 1.776339 37 H 9.054148 2.476452 4.852336 4.878294 1.774386 38 H 8.708029 4.034413 2.593438 3.459707 3.483187 39 H 10.540177 4.309259 4.529279 4.583339 3.537616 40 H 13.946088 4.494156 6.149470 4.651480 6.451213 41 H 13.017709 5.796711 6.603375 6.120601 5.557141 42 H 11.802752 4.912386 3.586336 2.548795 6.839656 43 H 6.636527 5.146412 4.666349 5.387854 5.922141 44 H 10.998705 6.969314 4.764618 5.189277 7.117453 45 H 4.581837 6.841838 5.922611 7.089194 6.698198 46 H 4.598652 5.572164 4.465264 5.997126 3.825504 47 H 2.674798 8.955090 7.710540 9.129037 8.192194 48 H 2.675887 8.048512 6.678458 8.332699 6.087569 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984353 4.817125 0.000000 39 H 3.153656 4.698823 2.421692 0.000000 40 H 4.950466 6.147350 6.059176 4.950865 0.000000 41 H 4.513225 6.281187 4.778147 2.500402 4.299670 42 H 6.418894 7.185356 4.509753 5.359442 4.681563 43 H 6.816084 5.593361 6.664922 8.344933 9.350627 44 H 7.263219 8.337615 3.667695 4.675047 7.143738 45 H 8.000883 6.729555 7.468025 9.319544 11.188567 46 H 5.531439 4.937714 4.364871 6.013057 9.487916 47 H 9.734472 8.528195 8.826464 10.758991 13.290927 48 H 7.849033 7.215491 6.434577 8.081326 11.917124 41 42 43 44 45 41 H 0.000000 42 H 6.242027 0.000000 43 H 10.483425 7.606881 0.000000 44 H 5.818805 4.166165 9.291846 0.000000 45 H 11.664043 9.216946 2.261034 10.089114 0.000000 46 H 8.482016 7.961383 4.792182 7.393064 4.297025 47 H 13.211952 11.100992 4.708313 11.248147 2.453832 48 H 10.525221 10.105792 6.344607 8.925623 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740332 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5795799443 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 2795. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 3272 563. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 2795. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2435 766. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.77D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000472 -0.000002315 -0.000001538 2 9 0.000000351 -0.000001787 -0.000000190 3 9 -0.000000078 0.000001112 0.000000262 4 8 -0.000000318 0.000001166 0.000000534 5 7 0.000000351 -0.000000822 0.000002100 6 7 -0.000000026 -0.000000115 -0.000001035 7 7 -0.000000513 0.000000432 0.000003042 8 7 0.000000019 -0.000000522 0.000003901 9 7 -0.000000337 0.000001761 -0.000000457 10 6 0.000000151 0.000000185 0.000000117 11 6 0.000000202 -0.000000308 -0.000001198 12 6 0.000000165 -0.000000938 0.000001057 13 6 0.000000134 0.000000358 0.000000242 14 6 -0.000000074 0.000000881 -0.000002063 15 6 0.000000260 -0.000000855 -0.000001497 16 6 0.000000041 -0.000000599 -0.000000073 17 6 -0.000000492 0.000001529 0.000000169 18 6 0.000000234 -0.000000972 -0.000001323 19 6 -0.000000168 -0.000000356 -0.000000243 20 6 -0.000000346 0.000001756 0.000000543 21 6 0.000000112 -0.000001583 0.000003229 22 6 0.000000418 -0.000002148 -0.000001579 23 6 -0.000000150 0.000000830 0.000000178 24 6 -0.000000018 -0.000000391 -0.000001151 25 6 0.000000054 0.000000189 0.000003879 26 6 0.000000323 -0.000001016 -0.000001350 27 6 -0.000000168 0.000000888 -0.000000631 28 6 0.000000209 -0.000000428 -0.000001377 29 6 -0.000000168 0.000001472 -0.000000509 30 6 -0.000000134 0.000000675 -0.000000603 31 6 -0.000000178 0.000001381 -0.000000622 32 1 0.000000175 -0.000001053 -0.000001516 33 1 0.000000130 -0.000001110 0.000001095 34 1 0.000000311 -0.000001911 0.000000800 35 1 -0.000000217 0.000001548 -0.000001862 36 1 -0.000000189 0.000001172 -0.000002139 37 1 0.000000020 0.000000515 -0.000003089 38 1 -0.000000232 0.000001070 0.000001481 39 1 -0.000000419 0.000002233 0.000000625 40 1 0.000000232 -0.000001081 -0.000000246 41 1 -0.000000474 0.000002702 0.000000727 42 1 0.000000222 -0.000002345 0.000002969 43 1 0.000000595 -0.000002899 -0.000001660 44 1 -0.000000348 0.000000937 0.000004749 45 1 0.000000391 -0.000002022 -0.000001610 46 1 -0.000000269 0.000001408 -0.000000535 47 1 0.000000172 -0.000001025 -0.000001385 48 1 -0.000000428 0.000002403 -0.000000218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004749 RMS 0.000001286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000378 RMS 0.000000070 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= 1.23D-11 DEPred=-2.10D-11 R=-5.84D-01 Trust test=-5.84D-01 RLast= 2.00D-04 DXMaxT set to 5.00D-02 ITU= -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 ITU= -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 258 257 256 255 254 253 252 251 250 249 RFO step: Lambda=-6.09552843D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.38300 0.61700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00003580 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 -0.00000 -0.00000 0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 -0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 -0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 -0.00000 0.00000 2.04206 R40 2.65194 0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 -0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 0.00000 -0.00000 1.94730 A22 1.89261 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 -0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000232 0.000006 NO RMS Displacement 0.000036 0.000004 NO Predicted change in Energy=-3.421063D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572119 2 9 0 -3.568667 -1.110801 1.745512 3 9 0 -7.012476 -1.111379 -1.421988 4 8 0 -0.870880 0.268636 -1.268134 5 7 0 -2.116383 2.042197 0.709466 6 7 0 1.546305 -1.023602 0.239127 7 7 0 -1.807984 2.736016 -0.408232 8 7 0 -3.470234 3.763707 0.716474 9 7 0 8.641683 0.969507 -1.663927 10 6 0 -1.557701 -0.217211 -0.142854 11 6 0 -0.888937 -1.569574 0.262733 12 6 0 -1.426311 0.804076 1.011951 13 6 0 -3.036611 -0.461806 -0.473752 14 6 0 -0.805615 -2.526556 -0.929597 15 6 0 0.475067 -1.390089 0.874456 16 6 0 -3.968622 -0.892784 0.471566 17 6 0 -3.517898 -0.263984 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305125 -1.117979 0.185326 20 6 0 -4.850771 -0.476827 -2.109093 21 6 0 -3.108929 2.666765 1.363155 22 6 0 2.400799 -1.320535 2.369776 23 6 0 -5.723943 -0.900679 -1.119203 24 6 0 3.942812 -0.566295 0.498531 25 6 0 -2.650086 3.756353 -0.359961 26 6 0 5.123696 -0.597664 1.256098 27 6 0 4.007711 -0.131804 -0.833841 28 6 0 6.332100 -0.203626 0.705817 29 6 0 5.211391 0.263941 -1.395411 30 6 0 6.383518 0.231316 -0.627074 31 6 0 7.628237 0.638157 -1.199052 32 1 0 -1.532963 -2.012619 1.028638 33 1 0 -0.366516 1.026406 1.160740 34 1 0 -1.844484 0.412597 1.939196 35 1 0 -0.148428 -2.116420 -1.697680 36 1 0 -1.795875 -2.689929 -1.362441 37 1 0 -0.407191 -3.492156 -0.607342 38 1 0 -1.058947 1.225555 -1.330604 39 1 0 -2.811907 0.059116 -2.526913 40 1 0 -5.991244 -1.450705 0.954943 41 1 0 -5.211343 -0.319932 -3.119400 42 1 0 -3.524138 2.297198 2.290483 43 1 0 3.083840 -1.358029 3.206302 44 1 0 -2.663340 4.517495 -1.128032 45 1 0 5.106096 -0.938919 2.285898 46 1 0 3.096003 -0.108565 -1.420105 47 1 0 7.239277 -0.232786 1.299890 48 1 0 5.250657 0.599827 -2.426251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082414 3.622695 6.201602 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128018 4.799544 7 N 5.939299 4.747275 6.551098 2.775889 1.351201 8 N 7.163225 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846969 15.793712 9.546556 11.068859 10 C 3.866013 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367572 2.392257 3.840714 12 C 3.678903 2.965562 6.387353 2.407070 1.449358 13 C 5.018248 2.372638 4.138672 2.419706 2.918366 14 C 3.914636 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145904 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478721 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255692 9.976344 4.400750 5.650314 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665473 21 C 5.965229 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005682 10.150417 5.144291 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135702 5.195175 6.600195 25 C 7.080878 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721239 12.438759 6.561796 7.725699 27 C 4.975189 8.063064 11.079261 4.914226 6.679267 28 C 6.080284 9.996455 13.543607 7.483477 8.741888 29 C 6.293190 9.425748 12.301023 6.083605 7.828728 30 C 6.768107 10.318742 13.486563 7.282763 8.792835 31 C 8.193124 11.708969 14.746561 8.507426 10.028529 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283201 3.894019 7.443749 2.593844 2.073045 34 H 3.416202 2.308909 6.350449 3.354937 2.059554 35 H 4.380742 4.956296 6.942714 2.528822 5.192427 36 H 4.784364 3.910986 5.450531 3.101229 5.175766 37 H 3.818533 4.604530 7.068348 3.846454 5.940066 38 H 5.212958 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609187 5.840919 5.222564 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871153 3.451584 6.129383 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189219 6.696122 44 H 8.014980 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693278 12.674304 7.057874 7.970972 46 H 4.904184 7.446034 10.158100 3.987673 6.027422 47 H 6.780323 10.852702 14.535922 8.521785 9.646374 48 H 7.116509 9.905066 12.422609 6.238921 8.135505 6 7 8 9 10 6 N 0.000000 7 N 5.079868 0.000000 8 N 6.950673 2.254814 0.000000 9 N 7.611734 10.672060 12.655924 0.000000 10 C 3.229710 2.975671 4.499326 10.380241 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418838 1.547212 13 C 4.671930 3.426351 4.411307 11.825723 1.535088 14 C 3.025940 5.382493 7.026888 10.100156 2.552973 15 C 1.298271 4.886958 6.492455 8.871567 2.557872 16 C 5.521373 4.313999 4.689486 12.924715 2.578070 17 C 5.500982 3.711998 4.733753 12.222447 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440609 19 C 6.852291 5.237898 5.242118 14.222896 3.868109 20 C 6.836350 4.740658 5.279379 13.577053 3.844191 21 C 6.045945 2.198878 1.323639 12.252379 3.604398 22 C 2.314734 6.472001 7.940526 7.775841 4.816674 23 C 7.397072 5.391268 5.495945 14.497087 4.333354 24 C 2.453501 6.693216 8.587763 5.395767 5.548773 25 C 6.388784 1.323839 1.353296 11.703456 4.126699 26 C 3.743445 7.869664 9.652378 4.833095 6.836877 27 C 2.829326 6.498296 8.573107 4.834835 5.608794 28 C 4.877909 8.726029 10.574763 3.510855 7.935326 29 C 4.214539 7.507151 9.595783 3.512382 6.900799 30 C 5.071859 8.568671 10.553641 2.592162 7.968601 31 C 6.466815 9.698901 11.688215 1.163175 9.285939 32 H 3.329170 4.968880 6.100525 10.939214 2.143943 33 H 2.951404 2.731716 4.162122 9.440849 2.159829 34 H 4.055904 3.303034 3.920211 11.101908 2.194045 35 H 2.795995 5.288000 7.172059 9.316122 2.830288 36 H 4.063476 5.509224 6.983895 11.064583 2.767392 37 H 3.259818 6.386861 7.986380 10.144207 3.502097 38 H 3.782870 1.921801 4.055496 9.709732 1.934187 39 H 5.274208 3.558435 4.967589 11.522078 2.707974 40 H 7.583499 6.073429 5.796762 15.061158 4.731064 41 H 7.578961 5.317152 5.866984 13.988831 4.713754 42 H 6.398841 3.228127 2.151990 12.861078 4.013758 43 H 3.358569 7.331849 8.682587 7.747657 5.836284 44 H 7.091825 2.103190 2.149762 11.860816 4.960892 45 H 4.107135 8.280580 9.906121 5.634145 7.129229 46 H 2.447837 5.758873 7.916750 5.654755 4.827021 47 H 5.844702 9.673904 11.445784 3.492344 8.914516 48 H 4.843758 7.645922 9.794938 3.495262 7.227392 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685711 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171153 6.702766 8.342748 6.607164 4.731104 27 C 5.219848 5.814758 7.061235 5.376999 4.120817 28 C 7.362439 7.829567 9.446205 7.682289 5.978375 29 C 6.582189 7.081400 8.331009 6.648927 5.506440 30 C 7.544770 8.000492 9.446838 7.705908 6.308196 31 C 8.919256 9.322065 10.745927 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392111 7.030745 42 H 5.099802 2.874880 3.935833 6.405300 5.620930 43 H 4.948970 5.461807 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358565 6.879921 8.610865 6.914357 4.862321 46 H 4.565767 5.215278 6.215248 4.616265 3.711687 47 H 8.302443 8.732148 10.430347 8.657499 6.875674 48 H 7.044966 7.512979 8.580101 6.978014 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768871 4.309853 6.818474 4.531539 4.997268 22 C 6.660007 7.299806 1.373659 8.012122 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269670 9.172503 25 C 4.903513 4.348005 7.244142 5.577246 5.081563 26 C 9.130872 9.162277 2.511289 10.496551 10.527540 27 C 8.118194 7.584797 2.481637 9.420199 8.956451 28 C 10.326407 10.156626 3.780552 11.684689 11.534945 29 C 9.439081 8.753268 3.761651 10.724063 10.114603 30 C 10.470788 9.979490 4.273669 11.794276 11.353726 31 C 11.816170 11.197163 5.702636 13.125256 12.561728 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493002 3.619497 5.471715 5.749787 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560350 3.845792 4.092857 5.579795 4.996955 36 H 3.363650 3.002813 5.346058 4.145050 3.845478 37 H 4.539225 4.631411 4.297478 5.500435 5.576098 38 H 4.025094 2.908343 4.931043 5.081360 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800971 7.092640 4.389422 5.367628 43 H 7.578420 8.339427 2.219836 8.919565 9.591037 44 H 5.790819 4.899517 7.948317 6.361014 5.539908 45 H 9.254428 9.554121 2.745160 10.622523 10.893516 46 H 7.355429 6.624986 2.668190 8.612506 7.985082 47 H 11.257829 11.186761 4.656492 12.624890 12.563837 48 H 9.778565 8.835386 4.629256 11.008893 10.163593 21 22 23 24 25 21 C 0.000000 22 C 6.875241 0.000000 23 C 5.072185 8.852157 0.000000 24 C 7.805594 2.539339 9.806887 0.000000 25 C 2.089705 7.664051 5.631429 7.930233 0.000000 26 C 8.856866 3.029355 11.108787 1.403345 9.055429 27 C 7.956466 3.776031 9.766151 1.402929 7.724544 28 C 9.889604 4.412638 12.213303 2.425529 9.874056 29 C 9.089058 4.958490 11.000644 2.426026 8.664405 30 C 9.999948 5.220288 12.170218 2.803608 9.700681 31 C 11.223497 6.625641 13.440800 4.232593 10.773631 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824648 6.133011 4.641716 3.870379 34 H 2.648002 4.605602 5.111624 6.043720 4.137127 35 H 6.404071 4.865818 5.735768 4.895352 6.522058 36 H 6.152004 5.780723 4.323228 6.395747 6.579452 37 H 7.008177 4.632923 5.936801 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619080 3.143056 39 H 4.692620 7.283769 3.373841 7.427697 4.288522 40 H 5.042612 8.511467 2.162420 9.983785 6.325011 41 H 5.782197 9.438059 2.144950 9.846252 5.548931 42 H 1.081164 6.942561 5.166383 8.195488 3.149278 43 H 7.612263 1.080614 9.823248 2.949017 8.470716 44 H 3.135245 8.483086 6.222859 8.493049 1.081409 45 H 9.018816 2.733368 11.352794 2.164893 9.444814 46 H 7.345077 4.039230 8.860555 2.146571 7.005642 47 H 10.746942 5.073335 13.203908 3.408825 10.792026 48 H 9.408215 5.900115 11.153553 3.409494 8.755281 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076873 7.519644 8.393288 33 H 5.726179 4.945065 6.825789 6.182905 7.027902 34 H 7.074093 6.498792 8.292014 7.805580 8.620825 35 H 6.231108 4.685980 7.171668 5.872405 7.023131 36 H 7.688614 6.364357 8.747764 7.604487 8.716474 37 H 6.514691 5.552894 7.612940 6.804248 7.744570 38 H 6.945519 5.268798 7.798535 6.343978 7.541469 39 H 8.815686 7.029234 9.702187 8.105280 9.391213 40 H 11.151693 10.242966 12.388788 11.574248 12.588356 41 H 11.226538 9.500007 12.161286 10.580474 11.872504 42 H 9.177974 8.508243 10.291293 9.696877 10.532884 43 H 2.922749 4.322028 4.258670 5.322877 5.301761 44 H 9.617009 8.136674 10.323271 8.954083 10.023369 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344785 3.257870 0.000000 34 H 9.981579 2.609182 1.779648 0.000000 35 H 8.265158 3.059497 4.253878 4.743353 0.000000 36 H 9.995836 2.499026 4.713879 4.530877 1.776339 37 H 9.054154 2.476453 4.852336 4.878295 1.774386 38 H 8.708014 4.034412 2.593437 3.459705 3.483187 39 H 10.540166 4.309260 4.529279 4.583338 3.537613 40 H 13.946085 4.494157 6.149471 4.651480 6.451208 41 H 13.017699 5.796714 6.603376 6.120599 5.557137 42 H 11.802743 4.912387 3.586336 2.548796 6.839655 43 H 6.636524 5.146414 4.666349 5.387862 5.922140 44 H 10.998676 6.969316 4.764617 5.189277 7.117451 45 H 4.581838 6.841830 5.922666 7.089243 6.698166 46 H 4.598652 5.572170 4.465193 5.997076 3.825554 47 H 2.674798 8.955087 7.710578 9.129072 8.192172 48 H 2.675887 8.048517 6.678406 8.332660 6.087605 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418893 7.185357 4.509750 5.359438 4.681565 43 H 6.816084 5.593360 6.664916 8.344932 9.350634 44 H 7.263223 8.337615 3.667694 4.675048 7.143748 45 H 8.000852 6.729502 7.468052 9.319550 11.188580 46 H 5.531477 4.937777 4.364802 6.013031 9.487900 47 H 9.734452 8.528160 8.826482 10.758993 13.290937 48 H 7.849064 7.215539 6.434523 8.081302 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606890 0.000000 44 H 5.818811 4.166165 9.291841 0.000000 45 H 11.664045 9.217018 2.261044 10.089178 0.000000 46 H 8.481997 7.961307 4.792176 7.392954 4.297025 47 H 13.211952 11.101045 4.708316 11.248191 2.453833 48 H 10.525201 10.105725 6.344600 8.925517 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740328 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797271840 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 766. Iteration 1 A*A^-1 deviation from orthogonality is 2.91D-15 for 1348 327. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 2289. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 1348 327. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000477 -0.000002386 -0.000001627 2 9 0.000000316 -0.000001743 -0.000000379 3 9 -0.000000235 0.000001078 0.000000218 4 8 -0.000000208 0.000001123 0.000000478 5 7 -0.000000061 -0.000000689 0.000002420 6 7 0.000000043 -0.000000194 -0.000001123 7 7 -0.000000091 0.000000299 0.000002848 8 7 0.000000003 -0.000000897 0.000004266 9 7 -0.000000331 0.000001776 -0.000000457 10 6 -0.000000049 0.000000061 0.000000124 11 6 0.000000105 -0.000000314 -0.000001233 12 6 0.000000161 -0.000001021 0.000001064 13 6 -0.000000096 0.000000324 0.000000160 14 6 -0.000000078 0.000000823 -0.000002131 15 6 0.000000235 -0.000000796 -0.000001289 16 6 0.000000145 -0.000000568 -0.000000058 17 6 -0.000000263 0.000001511 0.000000454 18 6 0.000000196 -0.000000925 -0.000001299 19 6 0.000000078 -0.000000357 -0.000000046 20 6 -0.000000321 0.000001796 0.000000432 21 6 0.000000138 -0.000001341 0.000003053 22 6 0.000000430 -0.000002143 -0.000001519 23 6 -0.000000149 0.000000843 0.000000220 24 6 0.000000138 -0.000000359 -0.000001080 25 6 -0.000000156 0.000000248 0.000003966 26 6 0.000000200 -0.000001026 -0.000001313 27 6 -0.000000144 0.000000868 -0.000000723 28 6 0.000000093 -0.000000488 -0.000001121 29 6 -0.000000256 0.000001424 -0.000000562 30 6 -0.000000117 0.000000767 -0.000000807 31 6 -0.000000153 0.000001348 -0.000000632 32 1 0.000000233 -0.000001018 -0.000001519 33 1 0.000000180 -0.000001104 0.000001094 34 1 0.000000312 -0.000001872 0.000000773 35 1 -0.000000225 0.000001545 -0.000001846 36 1 -0.000000140 0.000001190 -0.000002105 37 1 0.000000004 0.000000536 -0.000003085 38 1 -0.000000265 0.000001190 0.000001398 39 1 -0.000000432 0.000002236 0.000000606 40 1 0.000000202 -0.000001088 -0.000000257 41 1 -0.000000517 0.000002711 0.000000655 42 1 0.000000339 -0.000002231 0.000002750 43 1 0.000000584 -0.000002896 -0.000001689 44 1 -0.000000326 0.000000960 0.000004698 45 1 0.000000415 -0.000001969 -0.000001655 46 1 -0.000000234 0.000001385 -0.000000539 47 1 0.000000244 -0.000000996 -0.000001334 48 1 -0.000000424 0.000002384 -0.000000248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004698 RMS 0.000001281 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 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= -2.14D-11 DEPred=-3.42D-11 R= 6.25D-01 Trust test= 6.25D-01 RLast= 1.23D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 ITU= -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 259 258 257 256 255 254 253 252 251 250 RFO step: Lambda=-4.78062615D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77364 0.22636 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 -0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000061 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.550450D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720582 2.572118 2 9 0 -3.568667 -1.110804 1.745510 3 9 0 -7.012475 -1.111379 -1.421992 4 8 0 -0.870880 0.268640 -1.268132 5 7 0 -2.116386 2.042197 0.709471 6 7 0 1.546306 -1.023601 0.239126 7 7 0 -1.807988 2.736018 -0.408226 8 7 0 -3.470239 3.763705 0.716482 9 7 0 8.641686 0.969498 -1.663930 10 6 0 -1.557702 -0.217210 -0.142853 11 6 0 -0.888936 -1.569572 0.262731 12 6 0 -1.426312 0.804076 1.011953 13 6 0 -3.036611 -0.461805 -0.473753 14 6 0 -0.805614 -2.526552 -0.929600 15 6 0 0.475067 -1.390088 0.874454 16 6 0 -3.968622 -0.892785 0.471564 17 6 0 -3.517897 -0.263981 -1.770260 18 6 0 2.648262 -0.974209 1.063727 19 6 0 -5.305124 -1.117980 0.185324 20 6 0 -4.850770 -0.476824 -2.109094 21 6 0 -3.108933 2.666762 1.363161 22 6 0 2.400798 -1.320533 2.369775 23 6 0 -5.723942 -0.900679 -1.119206 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650090 3.756353 -0.359953 26 6 0 5.123694 -0.597649 1.256102 27 6 0 4.007716 -0.131821 -0.833847 28 6 0 6.332099 -0.203613 0.705821 29 6 0 5.211396 0.263922 -1.395417 30 6 0 6.383520 0.231312 -0.627076 31 6 0 7.628240 0.638149 -1.199054 32 1 0 -1.532962 -2.012619 1.028635 33 1 0 -0.366518 1.026406 1.160743 34 1 0 -1.844486 0.412594 1.939198 35 1 0 -0.148427 -2.116415 -1.697682 36 1 0 -1.795874 -2.689926 -1.362445 37 1 0 -0.407189 -3.492153 -0.607347 38 1 0 -1.058949 1.225559 -1.330600 39 1 0 -2.811907 0.059122 -2.526912 40 1 0 -5.991244 -1.450709 0.954939 41 1 0 -5.211342 -0.319928 -3.119401 42 1 0 -3.524142 2.297192 2.290487 43 1 0 3.083839 -1.358028 3.206302 44 1 0 -2.663346 4.517497 -1.128022 45 1 0 5.106092 -0.938889 2.285908 46 1 0 3.096009 -0.108593 -1.420115 47 1 0 7.239274 -0.232761 1.299898 48 1 0 5.250665 0.599794 -2.426262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436899 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082411 3.622694 6.201602 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128019 4.799547 7 N 5.939297 4.747274 6.551097 2.775890 1.351201 8 N 7.163221 4.982913 6.394290 4.786527 2.190105 9 N 9.353918 12.846971 15.793713 9.546558 11.068868 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678901 2.965562 6.387353 2.407070 1.449359 13 C 5.018247 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228881 1.352935 3.591432 3.737841 3.478720 17 C 6.258849 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976345 4.400750 5.650315 19 C 6.534257 2.334420 2.344899 4.868036 4.519901 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965226 3.824598 6.104839 4.205183 1.342587 22 C 1.712817 6.005682 10.150417 5.144290 5.871074 23 C 7.495344 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633727 11.135702 5.195176 6.600198 25 C 7.080875 5.382005 6.622171 4.019269 2.089699 26 C 4.705557 8.721238 12.438759 6.561794 7.725694 27 C 4.975190 8.063068 11.079262 4.914231 6.679282 28 C 6.080284 9.996455 13.543607 7.483476 8.741886 29 C 6.293190 9.425753 12.301024 6.083610 7.828742 30 C 6.768108 10.318744 13.486564 7.282765 8.792841 31 C 8.193124 11.708972 14.746562 8.507429 10.028536 32 H 2.769297 2.339076 6.069833 3.304185 4.108988 33 H 3.283198 3.894019 7.443749 2.593844 2.073045 34 H 3.416199 2.308909 6.350449 3.354936 2.059554 35 H 4.380743 4.956296 6.942713 2.528822 5.192427 36 H 4.784365 3.910985 5.450531 3.101229 5.175765 37 H 3.818535 4.604530 7.068347 3.846454 5.940066 38 H 5.212957 4.606488 6.396414 0.977224 2.438639 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935515 2.570878 2.609187 5.840919 5.222563 41 H 8.358548 5.195308 2.598399 4.755336 5.460645 42 H 5.871149 3.451583 6.129382 4.880430 2.132232 43 H 2.447696 6.815488 11.109343 6.189218 6.696121 44 H 8.014977 6.383930 7.119381 4.613604 3.130920 45 H 4.437185 8.693275 12.674303 7.057869 7.970960 46 H 4.904184 7.446041 10.158102 3.987683 6.027445 47 H 6.780323 10.852701 14.535921 8.521782 9.646367 48 H 7.116510 9.905072 12.422612 6.238929 8.135526 6 7 8 9 10 6 N 0.000000 7 N 5.079871 0.000000 8 N 6.950676 2.254814 0.000000 9 N 7.611734 10.672070 12.655935 0.000000 10 C 3.229711 2.975672 4.499326 10.380244 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574090 2.427959 3.608926 10.418844 1.547212 13 C 4.671930 3.426351 4.411306 11.825725 1.535088 14 C 3.025939 5.382493 7.026887 10.100153 2.552973 15 C 1.298271 4.886958 6.492456 8.871567 2.557872 16 C 5.521373 4.313999 4.689485 12.924717 2.578070 17 C 5.500982 3.711997 4.733752 12.222449 2.548138 18 C 1.377212 5.982524 7.746254 6.865803 4.440609 19 C 6.852291 5.237898 5.242116 14.222898 3.868109 20 C 6.836350 4.740657 5.279377 13.577054 3.844191 21 C 6.045947 2.198878 1.323639 12.252388 3.604398 22 C 2.314734 6.472000 7.940525 7.775841 4.816674 23 C 7.397072 5.391267 5.495944 14.497088 4.333354 24 C 2.453501 6.693220 8.587767 5.395767 5.548774 25 C 6.388787 1.323839 1.353296 11.703467 4.126699 26 C 3.743446 7.869659 9.652372 4.833095 6.836875 27 C 2.829325 6.498312 8.573124 4.834835 5.608800 28 C 4.877909 8.726027 10.574760 3.510855 7.935325 29 C 4.214539 7.507167 9.595801 3.512382 6.900803 30 C 5.071859 8.568678 10.553650 2.592162 7.968604 31 C 6.466815 9.698910 11.688225 1.163175 9.285942 32 H 3.329169 4.968880 6.100525 10.939214 2.143943 33 H 2.951407 2.731716 4.162122 9.440856 2.159829 34 H 4.055905 3.303034 3.920211 11.101913 2.194045 35 H 2.795994 5.288000 7.172059 9.316120 2.830288 36 H 4.063475 5.509224 6.983895 11.064581 2.767392 37 H 3.259817 6.386861 7.986380 10.144203 3.502097 38 H 3.782871 1.921801 4.055496 9.709737 1.934187 39 H 5.274208 3.558435 4.967589 11.522079 2.707975 40 H 7.583499 6.073429 5.796761 15.061159 4.731064 41 H 7.578961 5.317151 5.866983 13.988831 4.713754 42 H 6.398843 3.228127 2.151989 12.861087 4.013757 43 H 3.358569 7.331848 8.682586 7.747658 5.836284 44 H 7.091828 2.103190 2.149762 11.860828 4.960892 45 H 4.107137 8.280567 9.906106 5.634145 7.129225 46 H 2.447836 5.758899 7.916777 5.654755 4.827030 47 H 5.844703 9.673897 11.445776 3.492344 8.914513 48 H 4.843757 7.645946 9.794965 3.495262 7.227399 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564982 7.047596 5.331953 3.584022 25 C 5.644013 3.477888 4.237358 6.572784 6.146237 26 C 6.171154 6.702762 8.342747 6.607167 4.731104 27 C 5.219847 5.814769 7.061239 5.376992 4.120817 28 C 7.362439 7.829565 9.446204 7.682291 5.978376 29 C 6.582189 7.081410 8.331012 6.648920 5.506440 30 C 7.544770 8.000497 9.446840 7.705906 6.308196 31 C 8.919256 9.322070 10.745929 9.012094 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620930 43 H 4.948970 5.461806 7.197633 5.796463 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358566 6.879912 8.610862 6.914364 4.862322 46 H 4.565766 5.215296 6.215254 4.616254 3.711686 47 H 8.302444 8.732143 10.430345 8.657503 6.875674 48 H 7.044965 7.512994 8.580106 6.978005 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768870 4.309853 6.818476 4.531537 4.997267 22 C 6.660007 7.299805 1.373659 8.012122 8.564891 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803909 1.470274 9.269671 9.172503 25 C 4.903512 4.348004 7.244144 5.577245 5.081562 26 C 9.130871 9.162276 2.511289 10.496550 10.527539 27 C 8.118197 7.584800 2.481637 9.420202 8.956453 28 C 10.326407 10.156625 3.780552 11.684688 11.534945 29 C 9.439085 8.753271 3.761651 10.724066 10.114605 30 C 10.470790 9.979491 4.273669 11.794278 11.353727 31 C 11.816172 11.197164 5.702636 13.125258 12.561729 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619498 5.471715 5.749787 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092858 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845478 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025094 2.908343 4.931044 5.081359 4.228720 39 H 3.351862 1.084131 6.616185 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698918 4.800970 7.092642 4.389421 5.367628 43 H 7.578420 8.339426 2.219836 8.919565 9.591037 44 H 5.790818 4.899516 7.948319 6.361012 5.539907 45 H 9.254426 9.554119 2.745160 10.622521 10.893514 46 H 7.355435 6.624991 2.668190 8.612511 7.985086 47 H 11.257828 11.186759 4.656492 12.624888 12.563835 48 H 9.778570 8.835390 4.629256 11.008897 10.163596 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072184 8.852157 0.000000 24 C 7.805598 2.539339 9.806888 0.000000 25 C 2.089705 7.664050 5.631428 7.930237 0.000000 26 C 8.856861 3.029355 11.108786 1.403345 9.055423 27 C 7.956481 3.776032 9.766153 1.402929 7.724562 28 C 9.889602 4.412638 12.213302 2.425529 9.874053 29 C 9.089074 4.958491 11.000646 2.426026 8.664423 30 C 9.999956 5.220288 12.170219 2.803608 9.700690 31 C 11.223506 6.625641 13.440801 4.232594 10.773641 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824646 6.133011 4.641719 3.870379 34 H 2.648002 4.605601 5.111624 6.043722 4.137127 35 H 6.404071 4.865819 5.735767 4.895351 6.522058 36 H 6.152004 5.780724 4.323227 6.395746 6.579452 37 H 7.008177 4.632924 5.936801 5.357810 7.591617 38 H 3.679109 5.669675 5.131057 5.619082 3.143057 39 H 4.692619 7.283769 3.373841 7.427697 4.288522 40 H 5.042611 8.511467 2.162420 9.983786 6.325010 41 H 5.782197 9.438058 2.144950 9.846252 5.548930 42 H 1.081164 6.942560 5.166382 8.195492 3.149278 43 H 7.612262 1.080614 9.823248 2.949017 8.470715 44 H 3.135245 8.483085 6.222858 8.493053 1.081409 45 H 9.018803 2.733368 11.352793 2.164893 9.444800 46 H 7.345101 4.039230 8.860558 2.146571 7.005670 47 H 10.746935 5.073335 13.203907 3.408825 10.792018 48 H 9.408238 5.900116 11.153556 3.409494 8.755308 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140468 8.076874 7.519643 8.393288 33 H 5.726175 4.945078 6.825787 6.182917 7.027907 34 H 7.074089 6.498802 8.292012 7.805590 8.620829 35 H 6.231112 4.685973 7.171670 5.872399 7.023130 36 H 7.688617 6.364351 8.747766 7.604482 8.716472 37 H 6.514696 5.552884 7.612943 6.804238 7.744567 38 H 6.945516 5.268807 7.798533 6.343987 7.541473 39 H 8.815685 7.029237 9.702187 8.105283 9.391214 40 H 11.151693 10.242969 12.388788 11.574251 12.588357 41 H 11.226537 9.500008 12.161286 10.580476 11.872505 42 H 9.177969 8.508257 10.291291 9.696891 10.532891 43 H 2.922749 4.322029 4.258670 5.322879 5.301761 44 H 9.617003 8.136692 10.323269 8.954103 10.023378 45 H 1.085013 3.404506 2.130821 3.874273 3.389198 46 H 3.393054 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344791 3.257870 0.000000 34 H 9.981584 2.609182 1.779648 0.000000 35 H 8.265155 3.059497 4.253878 4.743353 0.000000 36 H 9.995834 2.499026 4.713879 4.530876 1.776339 37 H 9.054150 2.476453 4.852336 4.878295 1.774386 38 H 8.708019 4.034412 2.593436 3.459705 3.483187 39 H 10.540168 4.309261 4.529279 4.583338 3.537613 40 H 13.946087 4.494158 6.149471 4.651480 6.451207 41 H 13.017699 5.796714 6.603375 6.120599 5.557136 42 H 11.802751 4.912387 3.586336 2.548795 6.839654 43 H 6.636525 5.146413 4.666348 5.387861 5.922141 44 H 10.998687 6.969315 4.764617 5.189277 7.117451 45 H 4.581838 6.841832 5.922655 7.089234 6.698173 46 H 4.598652 5.572169 4.465214 5.997091 3.825540 47 H 2.674798 8.955087 7.710573 9.129067 8.192177 48 H 2.675887 8.048516 6.678423 8.332673 6.087595 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698824 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513226 6.281187 4.778149 2.500402 4.299670 42 H 6.418892 7.185356 4.509750 5.359438 4.681564 43 H 6.816084 5.593361 6.664915 8.344931 9.350634 44 H 7.263223 8.337615 3.667694 4.675048 7.143747 45 H 8.000859 6.729513 7.468045 9.319547 11.188579 46 H 5.531467 4.937760 4.364819 6.013036 9.487904 47 H 9.734456 8.528166 8.826478 10.758991 13.290936 48 H 7.849056 7.215525 6.434538 8.081306 11.917113 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606889 0.000000 44 H 5.818810 4.166165 9.291840 0.000000 45 H 11.664044 9.217005 2.261041 10.089164 0.000000 46 H 8.482000 7.961329 4.792177 7.392983 4.297025 47 H 13.211950 11.101038 4.708315 11.248183 2.453833 48 H 10.525204 10.105746 6.344602 8.925546 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796365351 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2073. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1623 966. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2073. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1329 381. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000481 -0.000002388 -0.000001648 2 9 0.000000334 -0.000001742 -0.000000343 3 9 -0.000000189 0.000001086 0.000000236 4 8 -0.000000228 0.000001139 0.000000475 5 7 0.000000080 -0.000000741 0.000002294 6 7 0.000000099 -0.000000196 -0.000001114 7 7 -0.000000176 0.000000317 0.000002935 8 7 -0.000000026 -0.000000744 0.000004161 9 7 -0.000000337 0.000001779 -0.000000455 10 6 -0.000000005 0.000000072 0.000000147 11 6 0.000000092 -0.000000288 -0.000001228 12 6 0.000000139 -0.000000991 0.000001069 13 6 -0.000000045 0.000000334 0.000000158 14 6 -0.000000072 0.000000817 -0.000002123 15 6 0.000000182 -0.000000819 -0.000001276 16 6 0.000000084 -0.000000592 -0.000000067 17 6 -0.000000305 0.000001514 0.000000408 18 6 0.000000200 -0.000000926 -0.000001285 19 6 0.000000061 -0.000000350 -0.000000073 20 6 -0.000000348 0.000001779 0.000000471 21 6 0.000000157 -0.000001396 0.000003083 22 6 0.000000459 -0.000002126 -0.000001546 23 6 -0.000000160 0.000000846 0.000000189 24 6 0.000000105 -0.000000362 -0.000001094 25 6 -0.000000130 0.000000183 0.000003987 26 6 0.000000186 -0.000001041 -0.000001337 27 6 -0.000000161 0.000000865 -0.000000670 28 6 0.000000120 -0.000000523 -0.000001061 29 6 -0.000000342 0.000001443 -0.000000601 30 6 -0.000000181 0.000000737 -0.000000742 31 6 -0.000000017 0.000001390 -0.000000695 32 1 0.000000227 -0.000001019 -0.000001524 33 1 0.000000158 -0.000001106 0.000001094 34 1 0.000000313 -0.000001876 0.000000776 35 1 -0.000000220 0.000001549 -0.000001851 36 1 -0.000000148 0.000001188 -0.000002109 37 1 0.000000006 0.000000529 -0.000003082 38 1 -0.000000254 0.000001177 0.000001394 39 1 -0.000000421 0.000002233 0.000000612 40 1 0.000000205 -0.000001086 -0.000000259 41 1 -0.000000509 0.000002710 0.000000662 42 1 0.000000306 -0.000002253 0.000002813 43 1 0.000000575 -0.000002893 -0.000001696 44 1 -0.000000332 0.000000948 0.000004714 45 1 0.000000421 -0.000001991 -0.000001658 46 1 -0.000000226 0.000001407 -0.000000532 47 1 0.000000254 -0.000001010 -0.000001353 48 1 -0.000000411 0.000002414 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004714 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000198 RMS 0.000000024 Search for a local minimum. Step number 260 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 260 DE= 1.82D-11 DEPred=-2.55D-12 R=-7.13D+00 Trust test=-7.13D+00 RLast= 2.84D-05 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 0 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 ITU= 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 260 259 258 257 256 255 254 253 252 251 RFO step: Lambda=-1.05099437D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004588 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84668 R7 2.55340 -0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 -0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 0.00000 -0.00000 -0.00000 1.90632 A27 2.14902 -0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 -0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 -0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 -0.00000 0.00000 0.00000 0.00000 2.10889 A38 2.19240 0.00000 0.00000 -0.00000 -0.00000 2.19240 A39 2.08301 -0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 -0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 -0.00000 0.00000 0.00000 0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 0.00000 0.00000 1.99994 A46 2.07635 0.00000 0.00000 0.00000 0.00000 2.07635 A47 2.20689 -0.00000 0.00000 -0.00000 -0.00000 2.20689 A48 2.04895 0.00000 0.00000 0.00000 0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 -0.00000 0.00000 -0.00000 -0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 -0.00000 -0.00000 2.12152 A53 2.09459 -0.00000 0.00000 0.00000 0.00000 2.09459 A54 1.92778 -0.00000 0.00000 -0.00000 -0.00000 1.92777 A55 2.14421 0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 -0.00000 1.92311 A58 2.10656 0.00000 0.00000 0.00000 0.00000 2.10656 A59 2.25351 0.00000 0.00000 -0.00000 -0.00000 2.25350 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 -0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 0.00000 0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 -0.00000 -0.00000 2.09204 A78 2.09144 -0.00000 0.00000 -0.00000 -0.00000 2.09144 A79 2.10000 0.00000 0.00000 0.00000 0.00000 2.10000 A80 2.09175 -0.00000 0.00000 -0.00000 -0.00000 2.09175 A81 2.09123 -0.00000 0.00000 0.00000 0.00000 2.09123 A82 2.09491 0.00000 0.00000 -0.00000 -0.00000 2.09491 A83 2.09704 0.00000 0.00000 -0.00000 -0.00000 2.09704 A84 3.14099 0.00000 0.00000 0.00000 0.00000 3.14099 A85 3.14122 -0.00000 0.00000 0.00000 0.00000 3.14122 D1 0.00660 -0.00000 0.00000 -0.00000 -0.00000 0.00660 D2 3.12111 -0.00000 0.00000 -0.00000 -0.00000 3.12111 D3 -0.00426 0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13343 0.00000 0.00000 -0.00001 -0.00001 3.13342 D5 -2.79782 -0.00000 0.00000 0.00000 0.00000 -2.79782 D6 -0.71853 0.00000 0.00000 0.00000 0.00000 -0.71853 D7 1.40478 0.00000 0.00000 0.00000 0.00000 1.40478 D8 3.11190 -0.00000 0.00000 0.00000 0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 0.00000 0.00000 -0.00046 D10 -0.98591 0.00000 0.00000 -0.00000 -0.00000 -0.98591 D11 1.09985 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-0.00000 -0.00000 3.13844 D30 -0.91568 0.00000 0.00000 0.00000 0.00000 -0.91568 D31 1.25266 -0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98202 0.00000 0.00000 0.00000 0.00000 -2.98202 D33 -2.98591 0.00000 0.00000 0.00000 0.00000 -2.98591 D34 -0.81757 -0.00000 0.00000 -0.00000 -0.00000 -0.81757 D35 1.23094 0.00000 0.00000 0.00000 0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 -0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 0.00000 0.00000 0.00000 0.00000 -0.88582 D39 1.16052 -0.00000 0.00000 -0.00000 -0.00000 1.16051 D40 -0.92405 0.00000 0.00000 -0.00000 -0.00000 -0.92406 D41 -3.02402 -0.00000 0.00000 -0.00000 -0.00000 -3.02402 D42 -3.07199 -0.00000 0.00000 -0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 0.00000 -0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 0.00000 -0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 0.00000 -0.00000 -0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 -0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 0.00000 -0.00000 -0.00000 1.13228 D48 -3.09425 0.00000 0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 0.00000 0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 -0.00000 0.00000 -0.00000 -0.00000 -0.98340 D53 2.16436 -0.00000 0.00000 0.00000 0.00000 2.16436 D54 1.12674 0.00000 0.00000 -0.00000 -0.00000 1.12674 D55 -0.97579 0.00000 0.00000 -0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 0.00000 -0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 0.00000 -0.00000 -0.00000 -1.07080 D58 3.10985 -0.00000 0.00000 -0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 0.00000 -0.00000 -0.00000 1.02073 D60 -3.11796 0.00000 0.00000 -0.00000 -0.00000 -3.11796 D61 1.06270 0.00000 0.00000 -0.00000 -0.00000 1.06270 D62 -1.02642 0.00000 0.00000 -0.00000 -0.00000 -1.02642 D63 1.93529 0.00000 0.00000 0.00001 0.00001 1.93530 D64 -1.23684 0.00000 0.00000 0.00001 0.00001 -1.23683 D65 -2.16756 0.00000 0.00000 0.00001 0.00001 -2.16756 D66 0.94349 0.00000 0.00000 0.00001 0.00001 0.94350 D67 -0.10285 0.00000 0.00000 0.00001 0.00001 -0.10284 D68 3.00821 0.00000 0.00000 0.00001 0.00001 3.00821 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 0.00000 0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 0.00000 0.00000 -3.12878 D77 -3.13857 -0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 0.00000 -0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 0.00000 -0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00000 0.00001 0.00001 -3.13584 D87 3.13892 -0.00000 0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05102 0.00000 0.00000 0.00007 0.00007 -3.05095 D90 0.09117 0.00000 0.00000 0.00007 0.00007 0.09124 D91 0.09482 0.00000 0.00000 0.00008 0.00008 0.09490 D92 -3.04617 0.00000 0.00000 0.00008 0.00008 -3.04610 D93 -3.14155 -0.00000 0.00000 0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13679 -0.00000 0.00000 0.00000 0.00000 -3.13678 D102 0.01184 0.00000 0.00000 0.00001 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00000 0.00001 0.00001 -3.13034 D105 3.13763 -0.00000 0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 0.00000 -0.00000 -0.00000 -0.00199 D107 -0.00338 -0.00000 0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 0.00000 -0.00001 -0.00001 3.13250 D112 -0.00575 -0.00000 0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 0.00000 -0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 0.00000 -0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000305 0.000006 NO RMS Displacement 0.000046 0.000004 NO Predicted change in Energy=-1.259526D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720581 2.572128 2 9 0 -3.568668 -1.110790 1.745518 3 9 0 -7.012477 -1.111385 -1.421983 4 8 0 -0.870879 0.268623 -1.268137 5 7 0 -2.116378 2.042200 0.709450 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807977 2.736011 -0.408253 8 7 0 -3.470223 3.763715 0.716446 9 7 0 8.641675 0.969530 -1.663923 10 6 0 -1.557701 -0.217216 -0.142854 11 6 0 -0.888938 -1.569576 0.262742 12 6 0 -1.426309 0.804080 1.011944 13 6 0 -3.036611 -0.461810 -0.473750 14 6 0 -0.805618 -2.526566 -0.929581 15 6 0 0.475066 -1.390090 0.874464 16 6 0 -3.968623 -0.892781 0.471570 17 6 0 -3.517897 -0.263997 -1.770259 18 6 0 2.648260 -0.974211 1.063732 19 6 0 -5.305125 -1.117976 0.185332 20 6 0 -4.850771 -0.476841 -2.109092 21 6 0 -3.108922 2.666775 1.363134 22 6 0 2.400800 -1.320532 2.369781 23 6 0 -5.723943 -0.900685 -1.119199 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650074 3.756350 -0.359989 26 6 0 5.123706 -0.597729 1.256078 27 6 0 4.007695 -0.131736 -0.833817 28 6 0 6.332109 -0.203685 0.705798 29 6 0 5.211374 0.264016 -1.395386 30 6 0 6.383512 0.231328 -0.627070 31 6 0 7.628230 0.638175 -1.199048 32 1 0 -1.532965 -2.012615 1.028651 33 1 0 -0.366514 1.026408 1.160732 34 1 0 -1.844484 0.412607 1.939192 35 1 0 -0.148431 -2.116436 -1.697666 36 1 0 -1.795879 -2.689943 -1.362424 37 1 0 -0.407195 -3.492165 -0.607319 38 1 0 -1.058943 1.225542 -1.330612 39 1 0 -2.811906 0.059097 -2.526914 40 1 0 -5.991246 -1.450697 0.954950 41 1 0 -5.211342 -0.319953 -3.119400 42 1 0 -3.524133 2.297216 2.290464 43 1 0 3.083842 -1.358019 3.206307 44 1 0 -2.663326 4.517487 -1.128065 45 1 0 5.106117 -0.939044 2.285859 46 1 0 3.095977 -0.108448 -1.420064 47 1 0 7.239296 -0.232896 1.299854 48 1 0 5.250629 0.599956 -2.426209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082420 3.622696 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799540 7 N 5.939304 4.747277 6.551101 2.775888 1.351201 8 N 7.163231 4.982919 6.394297 4.786526 2.190105 9 N 9.353917 12.846965 15.793708 9.546549 11.068840 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678909 2.965563 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478723 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519903 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965236 3.824603 6.104844 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144293 5.871079 23 C 7.495346 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633725 11.135700 5.195172 6.600189 25 C 7.080883 5.382010 6.622178 4.019267 2.089699 26 C 4.705557 8.721247 12.438762 6.561804 7.725726 27 C 4.975188 8.063052 11.079253 4.914204 6.679217 28 C 6.080283 9.996462 13.543609 7.483483 8.741907 29 C 6.293189 9.425736 12.301014 6.083585 7.828679 30 C 6.768106 10.318738 13.486560 7.282757 8.792820 31 C 8.193123 11.708966 14.746557 8.507420 10.028511 32 H 2.769298 2.339076 6.069833 3.304185 4.108989 33 H 3.283206 3.894019 7.443749 2.593844 2.073045 34 H 3.416209 2.308909 6.350449 3.354936 2.059554 35 H 4.380740 4.956296 6.942713 2.528821 5.192426 36 H 4.784362 3.910985 5.450531 3.101229 5.175766 37 H 3.818529 4.604531 7.068348 3.846454 5.940066 38 H 5.212961 4.606489 6.396416 0.977224 2.438637 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222566 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871161 3.451587 6.129385 4.880429 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696123 44 H 8.014984 6.383935 7.119390 4.613603 3.130920 45 H 4.437184 8.693294 12.674309 7.057891 7.971030 46 H 4.904182 7.446013 10.158087 3.987632 6.027335 47 H 6.780323 10.852714 14.535927 8.521798 9.646412 48 H 7.116508 9.905047 12.422597 6.238892 8.135430 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611735 10.672037 12.655896 0.000000 10 C 3.229708 2.975671 4.499327 10.380235 0.000000 11 C 2.495805 4.453420 5.942464 10.049462 1.562252 12 C 3.574085 2.427959 3.608926 10.418826 1.547212 13 C 4.671928 3.426353 4.411309 11.825718 1.535088 14 C 3.025941 5.382492 7.026888 10.100163 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521371 4.314001 4.689490 12.924710 2.578071 17 C 5.500980 3.711999 4.733755 12.222442 2.548138 18 C 1.377212 5.982519 7.746250 6.865803 4.440608 19 C 6.852289 5.237901 5.242123 14.222892 3.868109 20 C 6.836348 4.740660 5.279383 13.577048 3.844191 21 C 6.045940 2.198878 1.323639 12.252356 3.604399 22 C 2.314734 6.472002 7.940529 7.775839 4.816676 23 C 7.397071 5.391270 5.495951 14.497083 4.333354 24 C 2.453501 6.693208 8.587755 5.395767 5.548770 25 C 6.388778 1.323839 1.353296 11.703427 4.126700 26 C 3.743443 7.869692 9.652410 4.833096 6.836885 27 C 2.829329 6.498239 8.573046 4.834835 5.608776 28 C 4.877907 8.726048 10.574785 3.510856 7.935332 29 C 4.214541 7.507095 9.595720 3.512382 6.900782 30 C 5.071859 8.568653 10.553620 2.592162 7.968596 31 C 6.466816 9.698880 11.688190 1.163175 9.285934 32 H 3.329170 4.968880 6.100527 10.939216 2.143943 33 H 2.951400 2.731716 4.162121 9.440835 2.159829 34 H 4.055902 3.303034 3.920211 11.101897 2.194045 35 H 2.795996 5.287998 7.172059 9.316130 2.830287 36 H 4.063477 5.509225 6.983897 11.064591 2.767392 37 H 3.259820 6.386861 7.986381 10.144219 3.502097 38 H 3.782864 1.921799 4.055495 9.709718 1.934187 39 H 5.274205 3.558436 4.967591 11.522072 2.707974 40 H 7.583498 6.073432 5.796768 15.061154 4.731064 41 H 7.578959 5.317154 5.866988 13.988826 4.713754 42 H 6.398837 3.228127 2.151990 12.861058 4.013758 43 H 3.358569 7.331849 8.682588 7.747653 5.836285 44 H 7.091818 2.103190 2.149762 11.860783 4.960893 45 H 4.107130 8.280637 9.906190 5.634146 7.129246 46 H 2.447843 5.758774 7.916648 5.654756 4.826989 47 H 5.844700 9.673943 11.445832 3.492344 8.914528 48 H 4.843761 7.645835 9.794841 3.495262 7.227367 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446022 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628695 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237362 6.572784 6.146236 26 C 6.171150 6.702788 8.342754 6.607148 4.731102 27 C 5.219851 5.814721 7.061221 5.377022 4.120819 28 C 7.362437 7.829582 9.446209 7.682278 5.978374 29 C 6.582192 7.081365 8.330995 6.648948 5.506441 30 C 7.544770 8.000482 9.446834 7.705913 6.308196 31 C 8.919257 9.322053 10.745923 9.012103 7.718877 32 H 1.094381 2.818763 2.631189 2.151243 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737250 3.781973 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099803 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491159 4.460857 5.035958 7.287604 6.982771 45 H 6.358557 6.879965 8.610877 6.914325 4.862316 46 H 4.565773 5.215213 6.215224 4.616310 3.711690 47 H 8.302439 8.732177 10.430356 8.657479 6.875672 48 H 7.044971 7.512926 8.580081 6.978049 6.136834 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768874 4.309854 6.818473 4.531542 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470274 9.269669 9.172501 25 C 4.903517 4.348008 7.244138 5.577251 5.081568 26 C 9.130879 9.162282 2.511288 10.496556 10.527543 27 C 8.118181 7.584785 2.481637 9.420189 8.956441 28 C 10.326412 10.156629 3.780551 11.684692 11.534947 29 C 9.439069 8.753256 3.761651 10.724053 10.114593 30 C 10.470785 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197158 5.702636 13.125253 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125304 4.782724 4.170701 5.120300 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002814 5.346058 4.145050 3.845478 37 H 4.539225 4.631411 4.297477 5.500436 5.576098 38 H 4.025095 2.908345 4.931040 5.081361 4.228722 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698922 4.800971 7.092640 4.389425 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790823 4.899520 7.948313 6.361019 5.539913 45 H 9.254441 9.554130 2.745158 10.622532 10.893522 46 H 7.355408 6.624965 2.668190 8.612489 7.985066 47 H 11.257839 11.186767 4.656491 12.624897 12.563842 48 H 9.778547 8.835368 4.629256 11.008878 10.163578 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072188 8.852158 0.000000 24 C 7.805588 2.539338 9.806885 0.000000 25 C 2.089705 7.664053 5.631434 7.930223 0.000000 26 C 8.856896 3.029356 11.108790 1.403345 9.055459 27 C 7.956413 3.776029 9.766141 1.402929 7.724482 28 C 9.889625 4.412638 12.213305 2.425529 9.874077 29 C 9.089005 4.958488 11.000635 2.426025 8.664341 30 C 9.999931 5.220286 12.170215 2.803607 9.700660 31 C 11.223477 6.625640 13.440796 4.232594 10.773605 32 H 4.948961 4.213326 4.838796 5.688319 6.037981 33 H 3.201964 3.824651 6.133011 4.641711 3.870378 34 H 2.648003 4.605607 5.111624 6.043717 4.137127 35 H 6.404071 4.865816 5.735767 4.895353 6.522057 36 H 6.152006 5.780722 4.323227 6.395748 6.579454 37 H 7.008178 4.632920 5.936801 5.357813 7.591617 38 H 3.679108 5.669676 5.131059 5.619074 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288524 40 H 5.042616 8.511470 2.162420 9.983784 6.325016 41 H 5.782199 9.438059 2.144950 9.846249 5.548935 42 H 1.081164 6.942566 5.166385 8.195483 3.149278 43 H 7.612265 1.080614 9.823250 2.949016 8.470716 44 H 3.135245 8.483087 6.222865 8.493038 1.081409 45 H 9.018881 2.733371 11.352801 2.164892 9.444879 46 H 7.344987 4.039226 8.860540 2.146571 7.005536 47 H 10.746986 5.073336 13.203914 3.408825 10.792071 48 H 9.408133 5.900112 11.153539 3.409494 8.755181 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453516 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726205 4.945021 6.825807 6.182864 7.027890 34 H 7.074115 6.498761 8.292029 7.805550 8.620817 35 H 6.231092 4.686006 7.171656 5.872429 7.023137 36 H 7.688599 6.364378 8.747754 7.604508 8.716479 37 H 6.514666 5.552930 7.612922 6.804282 7.744578 38 H 6.945534 5.268760 7.798545 6.343942 7.541457 39 H 8.815690 7.029221 9.702190 8.105267 9.391208 40 H 11.151699 10.242957 12.388792 11.574238 12.588353 41 H 11.226539 9.499998 12.161287 10.580465 11.872500 42 H 9.178005 8.508195 10.291315 9.696828 10.532869 43 H 2.922752 4.322023 4.258670 5.322872 5.301757 44 H 9.617039 8.136607 10.323292 8.954014 10.023345 45 H 1.085013 3.404505 2.130822 3.874274 3.389198 46 H 3.393055 1.084185 3.873101 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344772 3.257870 0.000000 34 H 9.981570 2.609183 1.779648 0.000000 35 H 8.265165 3.059497 4.253877 4.743353 0.000000 36 H 9.995843 2.499026 4.713879 4.530877 1.776339 37 H 9.054165 2.476453 4.852335 4.878295 1.774386 38 H 8.708001 4.034412 2.593436 3.459704 3.483186 39 H 10.540161 4.309260 4.529279 4.583337 3.537612 40 H 13.946082 4.494157 6.149471 4.651480 6.451207 41 H 13.017694 5.796713 6.603376 6.120598 5.557135 42 H 11.802725 4.912389 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666350 5.387865 5.922140 44 H 10.998647 6.969317 4.764617 5.189278 7.117450 45 H 4.581839 6.841822 5.922719 7.089287 6.698134 46 H 4.598653 5.572178 4.465115 5.997021 3.825606 47 H 2.674798 8.955083 7.710612 9.129101 8.192152 48 H 2.675887 8.048523 6.678346 8.332614 6.087644 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698824 2.421696 0.000000 40 H 4.950460 6.147349 6.059180 4.950865 0.000000 41 H 4.513226 6.281187 4.778151 2.500402 4.299670 42 H 6.418894 7.185358 4.509749 5.359438 4.681569 43 H 6.816083 5.593358 6.664915 8.344932 9.350637 44 H 7.263225 8.337615 3.667693 4.675051 7.143754 45 H 8.000822 6.729451 7.468083 9.319558 11.188590 46 H 5.531518 4.937845 4.364733 6.013009 9.487884 47 H 9.734433 8.528128 8.826504 10.759000 13.290945 48 H 7.849098 7.215593 6.434469 8.081283 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606894 0.000000 44 H 5.818816 4.166165 9.291840 0.000000 45 H 11.664049 9.217082 2.261053 10.089244 0.000000 46 H 8.481982 7.961225 4.792169 7.392842 4.297024 47 H 13.211955 11.101089 4.708319 11.248237 2.453835 48 H 10.525188 10.105649 6.344594 8.925408 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799259464 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 2653. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1451 727. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 2653. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 3157 594. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000453 -0.000002425 -0.000001645 2 9 0.000000339 -0.000001750 -0.000000319 3 9 -0.000000169 0.000001081 0.000000234 4 8 -0.000000152 0.000001094 0.000000439 5 7 0.000000097 -0.000000804 0.000002279 6 7 0.000000068 -0.000000271 -0.000001121 7 7 -0.000000057 0.000000329 0.000002939 8 7 -0.000000021 -0.000000779 0.000004112 9 7 -0.000000337 0.000001787 -0.000000451 10 6 -0.000000005 0.000000045 0.000000180 11 6 0.000000065 -0.000000293 -0.000001209 12 6 0.000000138 -0.000001042 0.000001074 13 6 -0.000000043 0.000000328 0.000000104 14 6 -0.000000078 0.000000794 -0.000002158 15 6 0.000000219 -0.000000726 -0.000001251 16 6 0.000000051 -0.000000576 -0.000000043 17 6 -0.000000311 0.000001512 0.000000399 18 6 0.000000140 -0.000000887 -0.000001267 19 6 0.000000084 -0.000000360 -0.000000050 20 6 -0.000000356 0.000001785 0.000000474 21 6 0.000000130 -0.000001252 0.000003026 22 6 0.000000445 -0.000002148 -0.000001536 23 6 -0.000000172 0.000000864 0.000000169 24 6 0.000000099 -0.000000356 -0.000001067 25 6 -0.000000271 0.000000160 0.000004137 26 6 0.000000335 -0.000000995 -0.000001331 27 6 -0.000000102 0.000000901 -0.000000856 28 6 0.000000086 -0.000000463 -0.000001188 29 6 -0.000000184 0.000001406 -0.000000500 30 6 -0.000000102 0.000000780 -0.000000784 31 6 -0.000000299 0.000001273 -0.000000585 32 1 0.000000264 -0.000001011 -0.000001513 33 1 0.000000167 -0.000001119 0.000001088 34 1 0.000000295 -0.000001849 0.000000787 35 1 -0.000000216 0.000001551 -0.000001858 36 1 -0.000000138 0.000001193 -0.000002100 37 1 -0.000000004 0.000000536 -0.000003086 38 1 -0.000000294 0.000001238 0.000001343 39 1 -0.000000410 0.000002243 0.000000611 40 1 0.000000210 -0.000001093 -0.000000244 41 1 -0.000000513 0.000002714 0.000000651 42 1 0.000000319 -0.000002225 0.000002810 43 1 0.000000595 -0.000002899 -0.000001685 44 1 -0.000000326 0.000000921 0.000004739 45 1 0.000000416 -0.000001975 -0.000001617 46 1 -0.000000222 0.000001380 -0.000000540 47 1 0.000000207 -0.000000997 -0.000001335 48 1 -0.000000439 0.000002380 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004739 RMS 0.000001281 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 0.000000033 Search for a local minimum. Step number 261 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 261 DE= -1.59D-11 DEPred=-1.26D-11 R= 1.26D+00 Trust test= 1.26D+00 RLast= 1.52D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 -1 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 ITU= 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 261 260 259 258 257 256 255 254 253 252 RFO step: Lambda=-1.70271699D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.45656 0.54344 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 -0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84668 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 -0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 -0.00000 0.00000 2.50169 R13 2.50132 -0.00000 -0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 -0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 -0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 -0.00000 2.64001 R26 2.06150 0.00000 -0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 -0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 -0.00000 0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 -0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 -0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 -0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 -0.00000 -0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 -0.00000 0.00000 -0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 -0.00000 0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 -0.00000 0.00000 -0.00000 1.56244 A2 1.87102 0.00000 -0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 -0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 -0.00000 0.00000 1.95771 A7 1.79304 -0.00000 -0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 -0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 -0.00000 0.00000 -0.00000 1.87340 A10 1.90500 0.00000 -0.00000 0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 -0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 -0.00000 0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 -0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 -0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 -0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 -0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 -0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 -0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 -0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 -0.00000 0.00000 1.92419 A31 1.93104 -0.00000 -0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 -0.00000 0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 0.00000 1.89117 A36 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0.00000 0.00000 1.92778 A55 2.14421 -0.00000 -0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 -0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 -0.00000 0.00000 1.92311 A58 2.10656 0.00000 -0.00000 0.00000 -0.00000 2.10656 A59 2.25350 -0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 -0.00000 -0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 -0.00000 0.00000 -0.00000 2.08549 A62 2.12845 0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 0.00000 2.12608 A64 2.08488 0.00000 -0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 -0.00000 0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 -0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 -0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 -0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 -0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 -0.00000 0.00000 2.10997 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-3.13988 D115 3.14011 0.00000 -0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 -0.00000 0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 -0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 -0.00000 0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 -0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 -0.00000 0.00000 -0.00281 D121 0.00157 0.00000 -0.00000 0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 -0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 -0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 -0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000164 0.000006 NO RMS Displacement 0.000025 0.000004 NO Predicted change in Energy=-1.254227D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720583 2.572122 2 9 0 -3.568668 -1.110797 1.745514 3 9 0 -7.012476 -1.111381 -1.421987 4 8 0 -0.870879 0.268632 -1.268135 5 7 0 -2.116382 2.042198 0.709462 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807983 2.736015 -0.408238 8 7 0 -3.470233 3.763709 0.716465 9 7 0 8.641681 0.969514 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262736 12 6 0 -1.426310 0.804078 1.011949 13 6 0 -3.036611 -0.461807 -0.473752 14 6 0 -0.805616 -2.526559 -0.929591 15 6 0 0.475067 -1.390089 0.874459 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517897 -0.263988 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117978 0.185327 20 6 0 -4.850770 -0.476831 -2.109093 21 6 0 -3.108928 2.666768 1.363148 22 6 0 2.400799 -1.320533 2.369778 23 6 0 -5.723943 -0.900681 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650083 3.756351 -0.359970 26 6 0 5.123700 -0.597686 1.256091 27 6 0 4.007706 -0.131782 -0.833833 28 6 0 6.332103 -0.203646 0.705810 29 6 0 5.211386 0.263965 -1.395403 30 6 0 6.383516 0.231320 -0.627073 31 6 0 7.628235 0.638161 -1.199051 32 1 0 -1.532963 -2.012617 1.028643 33 1 0 -0.366516 1.026407 1.160738 34 1 0 -1.844484 0.412600 1.939195 35 1 0 -0.148428 -2.116425 -1.697675 36 1 0 -1.795876 -2.689933 -1.362435 37 1 0 -0.407193 -3.492159 -0.607334 38 1 0 -1.058946 1.225551 -1.330606 39 1 0 -2.811906 0.059110 -2.526913 40 1 0 -5.991245 -1.450702 0.954945 41 1 0 -5.211342 -0.319939 -3.119401 42 1 0 -3.524137 2.297203 2.290477 43 1 0 3.083841 -1.358025 3.206304 44 1 0 -2.663338 4.517492 -1.128042 45 1 0 5.106103 -0.938960 2.285885 46 1 0 3.095994 -0.108526 -1.420091 47 1 0 7.239284 -0.232823 1.299878 48 1 0 5.250648 0.599869 -2.426238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082416 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718930 3.128017 4.799543 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163227 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846968 15.793710 9.546553 11.068854 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678905 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534258 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005683 10.150418 5.144292 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600194 25 C 7.080880 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721242 12.438760 6.561798 7.725709 27 C 4.975189 8.063060 11.079258 4.914218 6.679252 28 C 6.080284 9.996458 13.543607 7.483479 8.741895 29 C 6.293190 9.425745 12.301019 6.083598 7.828713 30 C 6.768107 10.318741 13.486562 7.282761 8.792831 31 C 8.193124 11.708969 14.746560 8.507424 10.028524 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910986 5.450531 3.101229 5.175766 37 H 3.818532 4.604531 7.068347 3.846454 5.940066 38 H 5.212959 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871155 3.451583 6.129384 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189218 6.696123 44 H 8.014981 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693284 12.674305 7.057879 7.970992 46 H 4.904184 7.446028 10.158095 3.987659 6.027394 47 H 6.780323 10.852707 14.535924 8.521789 9.646388 48 H 7.116509 9.905060 12.422605 6.238911 8.135481 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672055 12.655917 0.000000 10 C 3.229710 2.975671 4.499326 10.380240 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418835 1.547212 13 C 4.671929 3.426351 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026888 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689486 12.924714 2.578071 17 C 5.500981 3.711998 4.733753 12.222445 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440609 19 C 6.852290 5.237898 5.242118 14.222895 3.868109 20 C 6.836349 4.740658 5.279379 13.577051 3.844191 21 C 6.045944 2.198878 1.323639 12.252373 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495946 14.497086 4.333354 24 C 2.453501 6.693214 8.587762 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703449 4.126699 26 C 3.743444 7.869674 9.652390 4.833095 6.836879 27 C 2.829327 6.498279 8.573088 4.834835 5.608788 28 C 4.877909 8.726036 10.574772 3.510855 7.935328 29 C 4.214540 7.507134 9.595764 3.512382 6.900793 30 C 5.071859 8.568666 10.553636 2.592162 7.968600 31 C 6.466816 9.698896 11.688209 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440846 2.159829 34 H 4.055903 3.303034 3.920211 11.101905 2.194045 35 H 2.795995 5.288000 7.172059 9.316125 2.830288 36 H 4.063476 5.509224 6.983895 11.064585 2.767392 37 H 3.259819 6.386861 7.986380 10.144211 3.502097 38 H 3.782868 1.921801 4.055496 9.709728 1.934187 39 H 5.274206 3.558436 4.967590 11.522076 2.707974 40 H 7.583499 6.073429 5.796762 15.061157 4.731064 41 H 7.578960 5.317152 5.866985 13.988829 4.713754 42 H 6.398840 3.228127 2.151990 12.861073 4.013758 43 H 3.358569 7.331850 8.682588 7.747656 5.836285 44 H 7.091824 2.103190 2.149762 11.860808 4.960892 45 H 4.107134 8.280600 9.906145 5.634145 7.129234 46 H 2.447839 5.758841 7.916717 5.654756 4.827011 47 H 5.844702 9.673918 11.445802 3.492344 8.914520 48 H 4.843759 7.645895 9.794908 3.495262 7.227384 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702774 8.342750 6.607159 4.731103 27 C 5.219849 5.814747 7.061230 5.377006 4.120818 28 C 7.362438 7.829573 9.446206 7.682285 5.978375 29 C 6.582190 7.081389 8.331004 6.648934 5.506440 30 C 7.544770 8.000490 9.446837 7.705909 6.308196 31 C 8.919257 9.322062 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935833 6.405300 5.620931 43 H 4.948970 5.461808 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358562 6.879936 8.610869 6.914346 4.862319 46 H 4.565769 5.215257 6.215240 4.616280 3.711688 47 H 8.302442 8.732158 10.430350 8.657492 6.875673 48 H 7.044968 7.512962 8.580094 6.978026 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818474 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081564 26 C 9.130875 9.162279 2.511289 10.496553 10.527541 27 C 8.118190 7.584792 2.481637 9.420196 8.956447 28 C 10.326409 10.156627 3.780551 11.684690 11.534946 29 C 9.439078 8.753264 3.761651 10.724060 10.114599 30 C 10.470787 9.979489 4.273669 11.794275 11.353724 31 C 11.816169 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367629 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254433 9.554124 2.745159 10.622526 10.893518 46 H 7.355422 6.624979 2.668190 8.612501 7.985076 47 H 11.257833 11.186763 4.656491 12.624892 12.563838 48 H 9.778559 8.835380 4.629256 11.008888 10.163588 21 22 23 24 25 21 C 0.000000 22 C 6.875243 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805593 2.539339 9.806886 0.000000 25 C 2.089705 7.664052 5.631429 7.930231 0.000000 26 C 8.856877 3.029355 11.108788 1.403345 9.055440 27 C 7.956449 3.776030 9.766147 1.402929 7.724525 28 C 9.889612 4.412638 12.213303 2.425529 9.874064 29 C 9.089042 4.958489 11.000641 2.426026 8.664386 30 C 9.999944 5.220287 12.170217 2.803607 9.700676 31 C 11.223492 6.625641 13.440799 4.232594 10.773625 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641715 3.870379 34 H 2.648002 4.605604 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669676 5.131057 5.619079 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288523 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942563 5.166384 8.195488 3.149278 43 H 7.612264 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483087 6.222859 8.493047 1.081409 45 H 9.018839 2.733369 11.352797 2.164893 9.444837 46 H 7.345048 4.039229 8.860549 2.146571 7.005608 47 H 10.746958 5.073336 13.203910 3.408825 10.792043 48 H 9.408189 5.900114 11.153548 3.409494 8.755250 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519645 8.393289 33 H 5.726188 4.945051 6.825795 6.182892 7.027899 34 H 7.074101 6.498782 8.292019 7.805571 8.620823 35 H 6.231102 4.685988 7.171663 5.872413 7.023133 36 H 7.688609 6.364364 8.747761 7.604494 8.716475 37 H 6.514683 5.552906 7.612934 6.804259 7.744573 38 H 6.945524 5.268786 7.798539 6.343966 7.541466 39 H 8.815687 7.029230 9.702188 8.105275 9.391211 40 H 11.151696 10.242963 12.388790 11.574245 12.588355 41 H 11.226538 9.500003 12.161286 10.580471 11.872503 42 H 9.177985 8.508228 10.291302 9.696862 10.532881 43 H 2.922750 4.322026 4.258670 5.322876 5.301760 44 H 9.617020 8.136653 10.323280 8.954062 10.023363 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257870 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995838 2.499027 4.713879 4.530876 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309260 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451208 41 H 13.017697 5.796714 6.603376 6.120599 5.557136 42 H 11.802738 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666349 5.387863 5.922140 44 H 10.998669 6.969316 4.764617 5.189277 7.117451 45 H 4.581838 6.841827 5.922684 7.089258 6.698155 46 H 4.598653 5.572173 4.465168 5.997058 3.825571 47 H 2.674798 8.955085 7.710590 9.129082 8.192165 48 H 2.675887 8.048519 6.678387 8.332645 6.087617 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681565 43 H 6.816084 5.593359 6.664916 8.344931 9.350635 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000842 6.729485 7.468063 9.319552 11.188584 46 H 5.531491 4.937800 4.364780 6.013023 9.487895 47 H 9.734445 8.528149 8.826490 10.758995 13.290940 48 H 7.849075 7.215557 6.434506 8.081295 11.917105 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606892 0.000000 44 H 5.818812 4.166165 9.291841 0.000000 45 H 11.664046 9.217040 2.261047 10.089201 0.000000 46 H 8.481992 7.961281 4.792174 7.392918 4.297025 47 H 13.211952 11.101061 4.708317 11.248209 2.453834 48 H 10.525196 10.105701 6.344598 8.925483 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797816210 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 3501. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 3491 3250. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 2.89D-15 for 2425 663. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.66D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000494 -0.000002361 -0.000001652 2 9 0.000000322 -0.000001741 -0.000000370 3 9 -0.000000225 0.000001080 0.000000220 4 8 -0.000000240 0.000001173 0.000000483 5 7 0.000000163 -0.000000640 0.000002102 6 7 0.000000094 -0.000000182 -0.000001125 7 7 -0.000000314 0.000000247 0.000003164 8 7 -0.000000143 -0.000000578 0.000004127 9 7 -0.000000215 0.000001821 -0.000000510 10 6 -0.000000029 0.000000089 0.000000172 11 6 0.000000091 -0.000000278 -0.000001215 12 6 0.000000101 -0.000000914 0.000001093 13 6 -0.000000090 0.000000301 0.000000156 14 6 -0.000000084 0.000000812 -0.000002120 15 6 0.000000124 -0.000000850 -0.000001271 16 6 0.000000148 -0.000000567 -0.000000101 17 6 -0.000000261 0.000001512 0.000000465 18 6 0.000000288 -0.000000919 -0.000001199 19 6 0.000000069 -0.000000354 -0.000000057 20 6 -0.000000333 0.000001790 0.000000440 21 6 0.000000295 -0.000001628 0.000003133 22 6 0.000000437 -0.000002141 -0.000001597 23 6 -0.000000153 0.000000842 0.000000219 24 6 0.000000073 -0.000000358 -0.000001140 25 6 0.000000014 0.000000119 0.000003884 26 6 0.000000220 -0.000001034 -0.000001355 27 6 -0.000000095 0.000000889 -0.000000687 28 6 0.000000155 -0.000000459 -0.000001266 29 6 -0.000000187 0.000001442 -0.000000489 30 6 -0.000000019 0.000000789 -0.000000818 31 6 -0.000000512 0.000001227 -0.000000471 32 1 0.000000244 -0.000001017 -0.000001535 33 1 0.000000129 -0.000001123 0.000001094 34 1 0.000000327 -0.000001872 0.000000763 35 1 -0.000000215 0.000001550 -0.000001861 36 1 -0.000000144 0.000001187 -0.000002109 37 1 0.000000009 0.000000526 -0.000003087 38 1 -0.000000242 0.000001142 0.000001385 39 1 -0.000000433 0.000002230 0.000000610 40 1 0.000000204 -0.000001087 -0.000000254 41 1 -0.000000515 0.000002711 0.000000656 42 1 0.000000274 -0.000002241 0.000002852 43 1 0.000000570 -0.000002894 -0.000001704 44 1 -0.000000354 0.000000978 0.000004716 45 1 0.000000418 -0.000002002 -0.000001641 46 1 -0.000000229 0.000001410 -0.000000531 47 1 0.000000204 -0.000001024 -0.000001353 48 1 -0.000000437 0.000002399 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004716 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000229 RMS 0.000000041 Search for a local minimum. Step number 262 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 262 DE= -4.55D-12 DEPred=-1.25D-11 R= 3.63D-01 Trust test= 3.63D-01 RLast= 8.24D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 0 ITU= -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 ITU= -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 262 261 260 259 258 257 256 255 254 253 RFO step: Lambda=-2.34327428D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.46634 0.53366 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00001327 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 0.00000 -0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 0.00000 -0.00000 0.00000 0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000087 0.000006 NO RMS Displacement 0.000013 0.000004 NO Predicted change in Energy=-9.011596D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572126 2 9 0 -3.568668 -1.110793 1.745516 3 9 0 -7.012476 -1.111384 -1.421986 4 8 0 -0.870879 0.268628 -1.268136 5 7 0 -2.116380 2.042200 0.709456 6 7 0 1.546304 -1.023602 0.239131 7 7 0 -1.807980 2.736013 -0.408246 8 7 0 -3.470229 3.763711 0.716454 9 7 0 8.641678 0.969521 -1.663925 10 6 0 -1.557701 -0.217214 -0.142853 11 6 0 -0.888937 -1.569575 0.262740 12 6 0 -1.426310 0.804079 1.011947 13 6 0 -3.036610 -0.461809 -0.473751 14 6 0 -0.805617 -2.526562 -0.929585 15 6 0 0.475066 -1.390089 0.874462 16 6 0 -3.968622 -0.892781 0.471569 17 6 0 -3.517897 -0.263993 -1.770260 18 6 0 2.648261 -0.974211 1.063731 19 6 0 -5.305125 -1.117977 0.185329 20 6 0 -4.850770 -0.476836 -2.109093 21 6 0 -3.108926 2.666772 1.363141 22 6 0 2.400800 -1.320533 2.369780 23 6 0 -5.723943 -0.900683 -1.119202 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650080 3.756350 -0.359980 26 6 0 5.123703 -0.597709 1.256084 27 6 0 4.007700 -0.131757 -0.833825 28 6 0 6.332106 -0.203668 0.705803 29 6 0 5.211379 0.263992 -1.395394 30 6 0 6.383514 0.231323 -0.627072 31 6 0 7.628232 0.638167 -1.199050 32 1 0 -1.532964 -2.012616 1.028647 33 1 0 -0.366515 1.026408 1.160735 34 1 0 -1.844485 0.412605 1.939194 35 1 0 -0.148429 -2.116431 -1.697670 36 1 0 -1.795877 -2.689938 -1.362429 37 1 0 -0.407194 -3.492161 -0.607325 38 1 0 -1.058945 1.225547 -1.330609 39 1 0 -2.811905 0.059103 -2.526914 40 1 0 -5.991245 -1.450699 0.954947 41 1 0 -5.211341 -0.319947 -3.119401 42 1 0 -3.524136 2.297209 2.290470 43 1 0 3.083842 -1.358022 3.206306 44 1 0 -2.663333 4.517489 -1.128054 45 1 0 5.106111 -0.939006 2.285871 46 1 0 3.095985 -0.108484 -1.420077 47 1 0 7.239291 -0.232863 1.299865 48 1 0 5.250638 0.599916 -2.426222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082419 3.622695 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939303 4.747275 6.551100 2.775889 1.351201 8 N 7.163230 4.982915 6.394294 4.786526 2.190105 9 N 9.353917 12.846966 15.793708 9.546551 11.068848 10 C 3.866015 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678908 2.965562 6.387353 2.407070 1.449358 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258852 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534260 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665474 21 C 5.965235 3.824600 6.104842 4.205183 1.342587 22 C 1.712817 6.005685 10.150418 5.144292 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135700 5.195173 6.600192 25 C 7.080882 5.382007 6.622174 4.019268 2.089699 26 C 4.705557 8.721246 12.438761 6.561801 7.725719 27 C 4.975189 8.063056 11.079255 4.914211 6.679234 28 C 6.080283 9.996460 13.543608 7.483481 8.741903 29 C 6.293189 9.425741 12.301016 6.083591 7.828696 30 C 6.768107 10.318740 13.486560 7.282759 8.792826 31 C 8.193123 11.708967 14.746558 8.507422 10.028518 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283205 3.894018 7.443749 2.593844 2.073045 34 H 3.416208 2.308909 6.350449 3.354937 2.059554 35 H 4.380740 4.956296 6.942713 2.528821 5.192427 36 H 4.784362 3.910985 5.450530 3.101229 5.175766 37 H 3.818530 4.604530 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396415 0.977224 2.438639 39 H 6.468248 4.493885 4.498411 2.322931 3.858823 40 H 6.935518 2.570878 2.609187 5.840919 5.222565 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871159 3.451585 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696124 44 H 8.014984 6.383932 7.119385 4.613603 3.130920 45 H 4.437184 8.693290 12.674307 7.057885 7.971013 46 H 4.904183 7.446020 10.158091 3.987645 6.027363 47 H 6.780323 10.852711 14.535925 8.521793 9.646402 48 H 7.116509 9.905054 12.422600 6.238901 8.135455 6 7 8 9 10 6 N 0.000000 7 N 5.079865 0.000000 8 N 6.950670 2.254814 0.000000 9 N 7.611734 10.672047 12.655908 0.000000 10 C 3.229709 2.975671 4.499326 10.380237 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418831 1.547212 13 C 4.671928 3.426352 4.411308 11.825719 1.535088 14 C 3.025941 5.382492 7.026888 10.100160 2.552973 15 C 1.298271 4.886957 6.492456 8.871567 2.557872 16 C 5.521372 4.314000 4.689487 12.924712 2.578071 17 C 5.500980 3.711998 4.733754 12.222443 2.548138 18 C 1.377212 5.982521 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242119 14.222893 3.868109 20 C 6.836348 4.740659 5.279380 13.577049 3.844191 21 C 6.045942 2.198878 1.323639 12.252366 3.604398 22 C 2.314734 6.472003 7.940530 7.775839 4.816676 23 C 7.397071 5.391269 5.495947 14.497084 4.333354 24 C 2.453501 6.693212 8.587760 5.395767 5.548771 25 C 6.388781 1.323839 1.353296 11.703439 4.126699 26 C 3.743443 7.869685 9.652402 4.833095 6.836883 27 C 2.829328 6.498259 8.573067 4.834835 5.608782 28 C 4.877908 8.726044 10.574781 3.510855 7.935330 29 C 4.214541 7.507114 9.595742 3.512382 6.900787 30 C 5.071859 8.568660 10.553630 2.592162 7.968598 31 C 6.466815 9.698888 11.688201 1.163175 9.285936 32 H 3.329170 4.968880 6.100526 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440841 2.159829 34 H 4.055903 3.303033 3.920211 11.101902 2.194045 35 H 2.795996 5.287999 7.172059 9.316127 2.830288 36 H 4.063476 5.509224 6.983896 11.064587 2.767392 37 H 3.259820 6.386861 7.986380 10.144215 3.502097 38 H 3.782867 1.921800 4.055495 9.709724 1.934187 39 H 5.274205 3.558436 4.967590 11.522073 2.707974 40 H 7.583498 6.073430 5.796764 15.061155 4.731064 41 H 7.578959 5.317153 5.866985 13.988826 4.713754 42 H 6.398839 3.228127 2.151990 12.861066 4.013758 43 H 3.358569 7.331850 8.682590 7.747654 5.836285 44 H 7.091821 2.103190 2.149762 11.860797 4.960892 45 H 4.107131 8.280621 9.906171 5.634145 7.129241 46 H 2.447841 5.758806 7.916681 5.654755 4.826999 47 H 5.844701 9.673933 11.445820 3.492344 8.914524 48 H 4.843760 7.645864 9.794874 3.495262 7.227375 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583062 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237360 6.572784 6.146236 26 C 6.171151 6.702782 8.342753 6.607153 4.731102 27 C 5.219850 5.814734 7.061225 5.377015 4.120818 28 C 7.362437 7.829579 9.446208 7.682281 5.978374 29 C 6.582191 7.081377 8.330999 6.648941 5.506441 30 C 7.544770 8.000487 9.446835 7.705911 6.308196 31 C 8.919256 9.322058 10.745924 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737250 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935833 6.405301 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035956 7.287603 6.982771 45 H 6.358560 6.879953 8.610874 6.914335 4.862317 46 H 4.565772 5.215234 6.215232 4.616296 3.711689 47 H 8.302440 8.732169 10.430353 8.657485 6.875672 48 H 7.044969 7.512944 8.580087 6.978038 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768872 4.309854 6.818475 4.531540 4.997269 22 C 6.660009 7.299806 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172501 25 C 4.903514 4.348006 7.244141 5.577248 5.081565 26 C 9.130877 9.162280 2.511288 10.496554 10.527542 27 C 8.118185 7.584788 2.481637 9.420192 8.956444 28 C 10.326411 10.156628 3.780551 11.684691 11.534946 29 C 9.439073 8.753260 3.761651 10.724057 10.114595 30 C 10.470786 9.979487 4.273669 11.794274 11.353723 31 C 11.816167 11.197159 5.702636 13.125254 12.561724 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125304 4.782725 4.170701 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081360 4.228721 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698920 4.800971 7.092642 4.389423 5.367629 43 H 7.578422 8.339428 2.219835 8.919567 9.591038 44 H 5.790820 4.899518 7.948315 6.361015 5.539910 45 H 9.254437 9.554127 2.745158 10.622530 10.893520 46 H 7.355415 6.624971 2.668190 8.612494 7.985070 47 H 11.257836 11.186765 4.656491 12.624895 12.563840 48 H 9.778553 8.835374 4.629256 11.008882 10.163582 21 22 23 24 25 21 C 0.000000 22 C 6.875245 0.000000 23 C 5.072186 8.852158 0.000000 24 C 7.805591 2.539338 9.806886 0.000000 25 C 2.089705 7.664054 5.631431 7.930228 0.000000 26 C 8.856889 3.029356 11.108789 1.403345 9.055452 27 C 7.956431 3.776029 9.766144 1.402929 7.724503 28 C 9.889621 4.412638 12.213304 2.425529 9.874073 29 C 9.089023 4.958489 11.000637 2.426025 8.664363 30 C 9.999939 5.220287 12.170216 2.803607 9.700669 31 C 11.223485 6.625640 13.440797 4.232593 10.773616 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641714 3.870379 34 H 2.648002 4.605607 5.111624 6.043719 4.137127 35 H 6.404071 4.865816 5.735767 4.895352 6.522057 36 H 6.152005 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619077 3.143055 39 H 4.692620 7.283770 3.373841 7.427694 4.288523 40 H 5.042614 8.511470 2.162420 9.983785 6.325013 41 H 5.782198 9.438059 2.144950 9.846249 5.548933 42 H 1.081164 6.942566 5.166384 8.195487 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222861 8.493043 1.081409 45 H 9.018863 2.733370 11.352799 2.164892 9.444861 46 H 7.345016 4.039228 8.860544 2.146571 7.005570 47 H 10.746975 5.073336 13.203912 3.408825 10.792060 48 H 9.408160 5.900113 11.153543 3.409494 8.755215 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809178 6.140472 8.076871 7.519647 8.393289 33 H 5.726198 4.945036 6.825803 6.182878 7.027895 34 H 7.074109 6.498772 8.292026 7.805561 8.620821 35 H 6.231096 4.685997 7.171659 5.872421 7.023135 36 H 7.688604 6.364371 8.747756 7.604501 8.716477 37 H 6.514673 5.552919 7.612928 6.804271 7.744575 38 H 6.945530 5.268773 7.798543 6.343954 7.541462 39 H 8.815688 7.029225 9.702188 8.105271 9.391209 40 H 11.151697 10.242960 12.388791 11.574241 12.588354 41 H 11.226538 9.500000 12.161286 10.580467 11.872501 42 H 9.177998 8.508211 10.291311 9.696845 10.532876 43 H 2.922751 4.322024 4.258670 5.322874 5.301758 44 H 9.617032 8.136630 10.323289 8.954038 10.023355 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344777 3.257869 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499027 4.713879 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878295 1.774386 38 H 8.708006 4.034412 2.593437 3.459705 3.483187 39 H 10.540162 4.309260 4.529279 4.583337 3.537612 40 H 13.946083 4.494158 6.149471 4.651480 6.451207 41 H 13.017695 5.796714 6.603376 6.120599 5.557135 42 H 11.802733 4.912388 3.586336 2.548796 6.839655 43 H 6.636521 5.146414 4.666350 5.387865 5.922139 44 H 10.998659 6.969316 4.764617 5.189277 7.117450 45 H 4.581839 6.841825 5.922704 7.089275 6.698143 46 H 4.598652 5.572176 4.465141 5.997039 3.825590 47 H 2.674798 8.955084 7.710603 9.129093 8.192157 48 H 2.675887 8.048522 6.678366 8.332629 6.087631 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421695 0.000000 40 H 4.950460 6.147348 6.059179 4.950865 0.000000 41 H 4.513225 6.281186 4.778150 2.500402 4.299670 42 H 6.418893 7.185358 4.509750 5.359438 4.681567 43 H 6.816083 5.593359 6.664916 8.344932 9.350637 44 H 7.263223 8.337615 3.667693 4.675049 7.143750 45 H 8.000831 6.729466 7.468074 9.319555 11.188588 46 H 5.531505 4.937824 4.364755 6.013015 9.487889 47 H 9.734438 8.528137 8.826498 10.758997 13.290943 48 H 7.849087 7.215576 6.434487 8.081288 11.917100 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606895 0.000000 44 H 5.818813 4.166165 9.291842 0.000000 45 H 11.664048 9.217064 2.261050 10.089226 0.000000 46 H 8.481986 7.961252 4.792172 7.392878 4.297025 47 H 13.211954 11.101078 4.708318 11.248226 2.453834 48 H 10.525191 10.105675 6.344596 8.925445 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740326 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798705175 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 253. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 3188 2908. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2441. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 1451 727. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000479 -0.000002381 -0.000001613 2 9 0.000000333 -0.000001749 -0.000000329 3 9 -0.000000188 0.000001086 0.000000231 4 8 -0.000000206 0.000001099 0.000000478 5 7 0.000000027 -0.000000782 0.000002432 6 7 0.000000021 -0.000000207 -0.000001115 7 7 -0.000000074 0.000000330 0.000002798 8 7 0.000000100 -0.000000914 0.000004149 9 7 -0.000000340 0.000001777 -0.000000453 10 6 -0.000000001 0.000000043 0.000000116 11 6 0.000000090 -0.000000294 -0.000001215 12 6 0.000000167 -0.000001058 0.000001054 13 6 -0.000000049 0.000000343 0.000000177 14 6 -0.000000079 0.000000817 -0.000002121 15 6 0.000000256 -0.000000791 -0.000001333 16 6 0.000000091 -0.000000579 -0.000000078 17 6 -0.000000314 0.000001514 0.000000397 18 6 0.000000162 -0.000000916 -0.000001291 19 6 0.000000054 -0.000000353 -0.000000076 20 6 -0.000000333 0.000001786 0.000000462 21 6 0.000000045 -0.000001238 0.000003055 22 6 0.000000429 -0.000002161 -0.000001511 23 6 -0.000000167 0.000000842 0.000000207 24 6 0.000000105 -0.000000367 -0.000001085 25 6 -0.000000288 0.000000311 0.000004082 26 6 0.000000285 -0.000001022 -0.000001308 27 6 -0.000000142 0.000000892 -0.000000771 28 6 0.000000118 -0.000000470 -0.000001198 29 6 -0.000000203 0.000001433 -0.000000536 30 6 -0.000000107 0.000000753 -0.000000763 31 6 -0.000000195 0.000001333 -0.000000620 32 1 0.000000230 -0.000001016 -0.000001525 33 1 0.000000183 -0.000001096 0.000001094 34 1 0.000000303 -0.000001872 0.000000782 35 1 -0.000000218 0.000001551 -0.000001853 36 1 -0.000000148 0.000001188 -0.000002109 37 1 0.000000004 0.000000536 -0.000003086 38 1 -0.000000278 0.000001202 0.000001406 39 1 -0.000000418 0.000002239 0.000000607 40 1 0.000000211 -0.000001087 -0.000000255 41 1 -0.000000511 0.000002713 0.000000662 42 1 0.000000342 -0.000002247 0.000002768 43 1 0.000000593 -0.000002895 -0.000001678 44 1 -0.000000313 0.000000922 0.000004719 45 1 0.000000402 -0.000001973 -0.000001635 46 1 -0.000000245 0.000001379 -0.000000537 47 1 0.000000215 -0.000000995 -0.000001341 48 1 -0.000000432 0.000002377 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004719 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000123 RMS 0.000000020 Search for a local minimum. Step number 263 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 263 DE= 4.09D-12 DEPred=-9.01D-12 R=-4.54D-01 Trust test=-4.54D-01 RLast= 4.41D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 0 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 0 ITU= 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 0 ITU= -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 263 262 261 260 259 258 257 256 255 254 RFO step: Lambda=-4.98226542D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002726 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 -0.00000 0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 -0.00000 0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 -0.00000 0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 -0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 -0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 -0.00000 -0.00000 2.08301 A40 2.04159 0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 -0.00000 -0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 -0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 0.00000 0.00000 0.00000 0.00000 2.06707 A52 2.12152 -0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 -0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 0.00000 0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 0.00000 0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00000 0.00000 3.13342 D5 -2.79782 0.00000 0.00000 -0.00000 -0.00000 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00000 -0.00000 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00000 -0.00000 1.40478 D8 3.11190 0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 0.00000 0.00000 -0.00000 -0.00000 1.09985 D12 -3.12375 -0.00000 0.00000 -0.00000 -0.00000 -3.12375 D13 2.11949 -0.00000 0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 0.00000 0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 -0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 -0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00695 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D24 0.00544 -0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 -0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 0.00000 0.00000 0.00000 0.00000 1.25266 D32 -2.98202 -0.00000 0.00000 -0.00000 -0.00000 -2.98202 D33 -2.98591 -0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81757 0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 0.00000 0.00000 0.00000 0.00000 1.18052 D37 -2.93432 0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 -0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92405 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 -0.00000 0.00000 0.00000 0.00000 -3.11796 D61 1.06270 -0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 -0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 0.00000 -0.00000 -0.00000 1.93529 D64 -1.23683 -0.00000 0.00000 -0.00000 -0.00000 -1.23684 D65 -2.16756 -0.00000 0.00000 -0.00000 -0.00000 -2.16756 D66 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0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05097 -0.00000 0.00000 -0.00004 -0.00004 -3.05101 D90 0.09123 -0.00000 0.00000 -0.00004 -0.00004 0.09118 D91 0.09488 -0.00000 0.00000 -0.00005 -0.00005 0.09483 D92 -3.04612 -0.00000 0.00000 -0.00005 -0.00005 -3.04616 D93 -3.14155 0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13035 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 -0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 0.00000 0.00000 0.00000 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000180 0.000006 NO RMS Displacement 0.000027 0.000004 NO Predicted change in Energy=-4.551995D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572119 2 9 0 -3.568667 -1.110800 1.745511 3 9 0 -7.012476 -1.111378 -1.421990 4 8 0 -0.870879 0.268637 -1.268134 5 7 0 -2.116384 2.042197 0.709468 6 7 0 1.546305 -1.023602 0.239127 7 7 0 -1.807986 2.736017 -0.408230 8 7 0 -3.470238 3.763705 0.716476 9 7 0 8.641684 0.969505 -1.663928 10 6 0 -1.557701 -0.217210 -0.142853 11 6 0 -0.888936 -1.569573 0.262733 12 6 0 -1.426311 0.804077 1.011952 13 6 0 -3.036610 -0.461805 -0.473753 14 6 0 -0.805615 -2.526555 -0.929597 15 6 0 0.475067 -1.390089 0.874456 16 6 0 -3.968622 -0.892783 0.471566 17 6 0 -3.517897 -0.263984 -1.770260 18 6 0 2.648261 -0.974210 1.063728 19 6 0 -5.305124 -1.117978 0.185325 20 6 0 -4.850770 -0.476826 -2.109094 21 6 0 -3.108931 2.666763 1.363156 22 6 0 2.400799 -1.320535 2.369776 23 6 0 -5.723942 -0.900678 -1.119204 24 6 0 3.942813 -0.566295 0.498531 25 6 0 -2.650089 3.756352 -0.359959 26 6 0 5.123696 -0.597661 1.256099 27 6 0 4.007712 -0.131808 -0.833843 28 6 0 6.332100 -0.203624 0.705817 29 6 0 5.211393 0.263937 -1.395412 30 6 0 6.383519 0.231315 -0.627074 31 6 0 7.628238 0.638154 -1.199053 32 1 0 -1.532962 -2.012618 1.028638 33 1 0 -0.366516 1.026406 1.160740 34 1 0 -1.844484 0.412597 1.939197 35 1 0 -0.148427 -2.116419 -1.697680 36 1 0 -1.795875 -2.689928 -1.362442 37 1 0 -0.407192 -3.492155 -0.607342 38 1 0 -1.058948 1.225556 -1.330603 39 1 0 -2.811906 0.059117 -2.526913 40 1 0 -5.991244 -1.450704 0.954942 41 1 0 -5.211342 -0.319932 -3.119401 42 1 0 -3.524140 2.297195 2.290484 43 1 0 3.083840 -1.358029 3.206302 44 1 0 -2.663345 4.517494 -1.128030 45 1 0 5.106096 -0.938913 2.285900 46 1 0 3.096004 -0.108570 -1.420107 47 1 0 7.239277 -0.232782 1.299892 48 1 0 5.250659 0.599820 -2.426254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617826 4.273519 6.296612 0.000000 5 N 5.082414 3.622693 6.201602 2.933889 0.000000 6 N 2.562503 5.332892 8.718930 3.128018 4.799545 7 N 5.939300 4.747273 6.551097 2.775890 1.351201 8 N 7.163225 4.982911 6.394288 4.786527 2.190105 9 N 9.353917 12.846970 15.793711 9.546556 11.068862 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678903 2.965561 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914636 4.098173 6.385162 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478719 17 C 6.258850 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400750 5.650315 19 C 6.534257 2.334420 2.344899 4.868036 4.519900 20 C 7.402937 4.111410 2.355364 4.135512 4.665473 21 C 5.965229 3.824596 6.104839 4.205184 1.342587 22 C 1.712817 6.005683 10.150417 5.144291 5.871076 23 C 7.495344 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633726 11.135702 5.195175 6.600196 25 C 7.080878 5.382003 6.622169 4.019269 2.089699 26 C 4.705557 8.721239 12.438759 6.561795 7.725698 27 C 4.975190 8.063065 11.079261 4.914226 6.679271 28 C 6.080284 9.996456 13.543607 7.483477 8.741888 29 C 6.293190 9.425750 12.301022 6.083605 7.828732 30 C 6.768108 10.318742 13.486563 7.282763 8.792837 31 C 8.193124 11.708970 14.746561 8.507426 10.028531 32 H 2.769297 2.339077 6.069833 3.304185 4.108988 33 H 3.283201 3.894018 7.443749 2.593843 2.073045 34 H 3.416202 2.308908 6.350449 3.354937 2.059554 35 H 4.380742 4.956297 6.942713 2.528822 5.192427 36 H 4.784364 3.910986 5.450531 3.101229 5.175765 37 H 3.818533 4.604531 7.068347 3.846455 5.940066 38 H 5.212959 4.606488 6.396413 0.977224 2.438640 39 H 6.468246 4.493885 4.498411 2.322931 3.858824 40 H 6.935515 2.570878 2.609187 5.840919 5.222562 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871152 3.451581 6.129382 4.880430 2.132232 43 H 2.447696 6.815489 11.109344 6.189218 6.696122 44 H 8.014980 6.383928 7.119379 4.613604 3.130920 45 H 4.437184 8.693278 12.674303 7.057872 7.970971 46 H 4.904184 7.446036 10.158100 3.987674 6.027427 47 H 6.780323 10.852703 14.535922 8.521784 9.646373 48 H 7.116510 9.905067 12.422609 6.238922 8.135510 6 7 8 9 10 6 N 0.000000 7 N 5.079870 0.000000 8 N 6.950674 2.254814 0.000000 9 N 7.611734 10.672064 12.655929 0.000000 10 C 3.229710 2.975672 4.499326 10.380242 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574089 2.427960 3.608926 10.418840 1.547212 13 C 4.671930 3.426350 4.411305 11.825723 1.535088 14 C 3.025940 5.382493 7.026887 10.100155 2.552973 15 C 1.298271 4.886959 6.492456 8.871567 2.557872 16 C 5.521373 4.313998 4.689483 12.924715 2.578071 17 C 5.500982 3.711997 4.733752 12.222447 2.548138 18 C 1.377212 5.982524 7.746254 6.865803 4.440609 19 C 6.852291 5.237897 5.242114 14.222897 3.868109 20 C 6.836350 4.740657 5.279377 13.577053 3.844191 21 C 6.045946 2.198878 1.323639 12.252383 3.604398 22 C 2.314734 6.472002 7.940527 7.775841 4.816674 23 C 7.397072 5.391266 5.495942 14.497087 4.333354 24 C 2.453501 6.693218 8.587766 5.395767 5.548773 25 C 6.388786 1.323839 1.353296 11.703461 4.126699 26 C 3.743445 7.869665 9.652379 4.833095 6.836876 27 C 2.829326 6.498301 8.573112 4.834835 5.608795 28 C 4.877909 8.726030 10.574765 3.510855 7.935325 29 C 4.214539 7.507156 9.595789 3.512382 6.900800 30 C 5.071859 8.568674 10.553645 2.592162 7.968602 31 C 6.466815 9.698905 11.688220 1.163175 9.285940 32 H 3.329169 4.968880 6.100524 10.939214 2.143943 33 H 2.951405 2.731716 4.162123 9.440851 2.159829 34 H 4.055904 3.303034 3.920211 11.101909 2.194045 35 H 2.795995 5.288001 7.172059 9.316122 2.830288 36 H 4.063476 5.509224 6.983894 11.064583 2.767391 37 H 3.259818 6.386862 7.986379 10.144207 3.502097 38 H 3.782871 1.921802 4.055496 9.709734 1.934187 39 H 5.274207 3.558436 4.967590 11.522078 2.707975 40 H 7.583499 6.073427 5.796758 15.061158 4.731064 41 H 7.578961 5.317151 5.866983 13.988830 4.713754 42 H 6.398841 3.228127 2.151989 12.861081 4.013758 43 H 3.358569 7.331850 8.682588 7.747657 5.836284 44 H 7.091827 2.103190 2.149761 11.860822 4.960892 45 H 4.107136 8.280579 9.906120 5.634145 7.129228 46 H 2.447837 5.758880 7.916757 5.654755 4.827023 47 H 5.844702 9.673904 11.445785 3.492344 8.914515 48 H 4.843758 7.645929 9.794946 3.495262 7.227394 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564980 7.047595 5.331954 3.584022 25 C 5.644013 3.477888 4.237357 6.572784 6.146237 26 C 6.171153 6.702766 8.342748 6.607165 4.731104 27 C 5.219848 5.814761 7.061235 5.376998 4.120817 28 C 7.362439 7.829567 9.446205 7.682289 5.978375 29 C 6.582189 7.081402 8.331009 6.648925 5.506440 30 C 7.544770 8.000494 9.446838 7.705908 6.308196 31 C 8.919256 9.322066 10.745928 9.012096 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737248 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091748 3.427674 5.621360 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620930 43 H 4.948970 5.461807 7.197634 5.796462 3.499176 44 H 6.491158 4.460857 5.035953 7.287603 6.982773 45 H 6.358565 6.879920 8.610864 6.914359 4.862321 46 H 4.565767 5.215282 6.215249 4.616263 3.711687 47 H 8.302443 8.732147 10.430346 8.657500 6.875674 48 H 7.044966 7.512982 8.580102 6.978012 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768869 4.309853 6.818475 4.531536 4.997267 22 C 6.660007 7.299805 1.373659 8.012122 8.564892 23 C 2.368916 2.386606 8.652421 1.387237 1.386348 24 C 7.918214 7.803909 1.470274 9.269670 9.172503 25 C 4.903510 4.348004 7.244144 5.577243 5.081561 26 C 9.130872 9.162277 2.511289 10.496551 10.527540 27 C 8.118194 7.584797 2.481637 9.420200 8.956451 28 C 10.326407 10.156626 3.780552 11.684689 11.534945 29 C 9.439082 8.753268 3.761651 10.724064 10.114603 30 C 10.470789 9.979490 4.273669 11.794277 11.353726 31 C 11.816171 11.197163 5.702636 13.125257 12.561727 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493002 3.619497 5.471715 5.749787 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560351 3.845791 4.092857 5.579795 4.996955 36 H 3.363650 3.002812 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297478 5.500435 5.576097 38 H 4.025093 2.908342 4.931044 5.081358 4.228719 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698917 4.800971 7.092641 4.389420 5.367628 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790816 4.899515 7.948319 6.361010 5.539905 45 H 9.254428 9.554120 2.745160 10.622523 10.893515 46 H 7.355430 6.624987 2.668190 8.612507 7.985082 47 H 11.257829 11.186760 4.656492 12.624889 12.563836 48 H 9.778566 8.835387 4.629256 11.008893 10.163593 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072183 8.852157 0.000000 24 C 7.805596 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631426 7.930236 0.000000 26 C 8.856866 3.029355 11.108787 1.403345 9.055430 27 C 7.956470 3.776031 9.766151 1.402929 7.724550 28 C 9.889605 4.412638 12.213302 2.425529 9.874058 29 C 9.089063 4.958491 11.000644 2.426026 8.664411 30 C 9.999951 5.220288 12.170218 2.803608 9.700686 31 C 11.223500 6.625641 13.440800 4.232594 10.773636 32 H 4.948959 4.213325 4.838797 5.688319 6.037979 33 H 3.201965 3.824648 6.133011 4.641717 3.870379 34 H 2.648002 4.605602 5.111625 6.043720 4.137127 35 H 6.404072 4.865818 5.735767 4.895352 6.522059 36 H 6.152003 5.780723 4.323227 6.395746 6.579451 37 H 7.008176 4.632923 5.936800 5.357812 7.591617 38 H 3.679110 5.669677 5.131056 5.619081 3.143057 39 H 4.692620 7.283769 3.373841 7.427696 4.288522 40 H 5.042609 8.511468 2.162420 9.983785 6.325007 41 H 5.782197 9.438059 2.144950 9.846251 5.548930 42 H 1.081164 6.942561 5.166382 8.195490 3.149278 43 H 7.612263 1.080614 9.823249 2.949017 8.470718 44 H 3.135245 8.483088 6.222855 8.493052 1.081409 45 H 9.018815 2.733368 11.352794 2.164893 9.444813 46 H 7.345083 4.039230 8.860555 2.146571 7.005649 47 H 10.746942 5.073335 13.203907 3.408825 10.792027 48 H 9.408221 5.900116 11.153553 3.409494 8.755289 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076873 7.519644 8.393288 33 H 5.726178 4.945068 6.825789 6.182907 7.027903 34 H 7.074092 6.498794 8.292013 7.805582 8.620826 35 H 6.231109 4.685978 7.171668 5.872404 7.023131 36 H 7.688615 6.364356 8.747765 7.604486 8.716473 37 H 6.514693 5.552892 7.612941 6.804247 7.744570 38 H 6.945519 5.268800 7.798536 6.343980 7.541471 39 H 8.815686 7.029234 9.702187 8.105280 9.391212 40 H 11.151694 10.242967 12.388789 11.574248 12.588356 41 H 11.226537 9.500006 12.161286 10.580474 11.872504 42 H 9.177974 8.508247 10.291294 9.696881 10.532887 43 H 2.922749 4.322028 4.258670 5.322878 5.301761 44 H 9.617010 8.136680 10.323274 8.954090 10.023374 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344786 3.257870 0.000000 34 H 9.981581 2.609182 1.779648 0.000000 35 H 8.265157 3.059497 4.253878 4.743353 0.000000 36 H 9.995836 2.499027 4.713879 4.530876 1.776339 37 H 9.054154 2.476453 4.852336 4.878294 1.774386 38 H 8.708016 4.034412 2.593437 3.459706 3.483187 39 H 10.540166 4.309260 4.529279 4.583338 3.537613 40 H 13.946086 4.494158 6.149471 4.651480 6.451208 41 H 13.017698 5.796714 6.603376 6.120600 5.557136 42 H 11.802746 4.912386 3.586337 2.548795 6.839655 43 H 6.636524 5.146414 4.666349 5.387862 5.922140 44 H 10.998682 6.969315 4.764618 5.189277 7.117452 45 H 4.581838 6.841830 5.922664 7.089242 6.698167 46 H 4.598652 5.572170 4.465198 5.997080 3.825551 47 H 2.674798 8.955087 7.710578 9.129071 8.192173 48 H 2.675887 8.048517 6.678410 8.332663 6.087603 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698823 2.421693 0.000000 40 H 4.950461 6.147349 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778148 2.500402 4.299670 42 H 6.418891 7.185356 4.509751 5.359439 4.681563 43 H 6.816084 5.593360 6.664917 8.344931 9.350635 44 H 7.263222 8.337615 3.667694 4.675048 7.143744 45 H 8.000853 6.729505 7.468052 9.319549 11.188581 46 H 5.531475 4.937774 4.364806 6.013031 9.487901 47 H 9.734452 8.528161 8.826483 10.758992 13.290937 48 H 7.849063 7.215537 6.434527 8.081302 11.917110 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818809 4.166165 9.291843 0.000000 45 H 11.664044 9.217016 2.261043 10.089178 0.000000 46 H 8.481997 7.961312 4.792176 7.392962 4.297025 47 H 13.211951 11.101045 4.708316 11.248193 2.453833 48 H 10.525201 10.105730 6.344601 8.925526 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797232258 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 728. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2424 922. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 2649. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 2825 2633. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000002354 -0.000001622 2 9 0.000000318 -0.000001744 -0.000000363 3 9 -0.000000237 0.000001083 0.000000220 4 8 -0.000000278 0.000001186 0.000000509 5 7 0.000000113 -0.000000626 0.000002182 6 7 0.000000132 -0.000000132 -0.000001109 7 7 -0.000000348 0.000000252 0.000003112 8 7 -0.000000118 -0.000000609 0.000004168 9 7 -0.000000300 0.000001782 -0.000000475 10 6 -0.000000040 0.000000105 0.000000151 11 6 0.000000098 -0.000000279 -0.000001248 12 6 0.000000114 -0.000000901 0.000001085 13 6 -0.000000085 0.000000303 0.000000188 14 6 -0.000000080 0.000000836 -0.000002103 15 6 0.000000124 -0.000000882 -0.000001304 16 6 0.000000169 -0.000000565 -0.000000139 17 6 -0.000000255 0.000001513 0.000000473 18 6 0.000000319 -0.000000949 -0.000001235 19 6 0.000000042 -0.000000352 -0.000000073 20 6 -0.000000320 0.000001790 0.000000436 21 6 0.000000292 -0.000001668 0.000003145 22 6 0.000000448 -0.000002116 -0.000001613 23 6 -0.000000148 0.000000828 0.000000240 24 6 0.000000082 -0.000000365 -0.000001130 25 6 0.000000065 0.000000160 0.000003805 26 6 0.000000065 -0.000001058 -0.000001362 27 6 -0.000000178 0.000000829 -0.000000528 28 6 0.000000139 -0.000000542 -0.000001012 29 6 -0.000000431 0.000001453 -0.000000650 30 6 -0.000000192 0.000000720 -0.000000724 31 6 0.000000049 0.000001429 -0.000000720 32 1 0.000000221 -0.000001027 -0.000001530 33 1 0.000000134 -0.000001112 0.000001100 34 1 0.000000336 -0.000001884 0.000000759 35 1 -0.000000221 0.000001546 -0.000001854 36 1 -0.000000147 0.000001185 -0.000002113 37 1 0.000000016 0.000000520 -0.000003084 38 1 -0.000000219 0.000001119 0.000001407 39 1 -0.000000443 0.000002226 0.000000610 40 1 0.000000202 -0.000001084 -0.000000260 41 1 -0.000000513 0.000002709 0.000000662 42 1 0.000000275 -0.000002262 0.000002847 43 1 0.000000551 -0.000002892 -0.000001718 44 1 -0.000000351 0.000000994 0.000004695 45 1 0.000000430 -0.000002000 -0.000001679 46 1 -0.000000220 0.000001424 -0.000000534 47 1 0.000000277 -0.000001021 -0.000001361 48 1 -0.000000395 0.000002430 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004695 RMS 0.000001284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000318 RMS 0.000000055 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= -2.00D-11 DEPred=-4.55D-12 R= 4.40D+00 Trust test= 4.40D+00 RLast= 9.11D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 0 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 -1 ITU= 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 -1 ITU= 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 264 263 262 261 260 259 258 257 256 255 RFO step: Lambda=-4.60832083D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.23105 0.76895 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 0.00000 3.23675 R3 2.55668 -0.00000 -0.00000 0.00000 0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 -0.00000 0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 -0.00000 0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 -0.00000 0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 -0.00000 0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 -0.00000 0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 0.00000 1.56244 A2 1.87102 0.00000 0.00000 -0.00000 0.00000 1.87102 A3 2.09741 -0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 -0.00000 0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 -0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 -0.00000 0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 -0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 -0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 -0.00000 -0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 -0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 -0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 -0.00000 -0.00000 2.02889 A30 1.92419 0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 0.00000 -0.00000 1.89117 A36 1.98154 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-3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 -0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000138 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.027558D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572124 2 9 0 -3.568668 -1.110794 1.745515 3 9 0 -7.012476 -1.111383 -1.421987 4 8 0 -0.870879 0.268630 -1.268135 5 7 0 -2.116381 2.042199 0.709459 6 7 0 1.546304 -1.023602 0.239130 7 7 0 -1.807982 2.736014 -0.408242 8 7 0 -3.470232 3.763710 0.716460 9 7 0 8.641679 0.969517 -1.663926 10 6 0 -1.557701 -0.217213 -0.142853 11 6 0 -0.888937 -1.569574 0.262738 12 6 0 -1.426310 0.804079 1.011948 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526561 -0.929588 15 6 0 0.475066 -1.390089 0.874460 16 6 0 -3.968622 -0.892782 0.471568 17 6 0 -3.517897 -0.263991 -1.770260 18 6 0 2.648261 -0.974210 1.063730 19 6 0 -5.305125 -1.117977 0.185328 20 6 0 -4.850770 -0.476834 -2.109093 21 6 0 -3.108927 2.666770 1.363145 22 6 0 2.400800 -1.320533 2.369779 23 6 0 -5.723943 -0.900682 -1.119202 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650082 3.756351 -0.359975 26 6 0 5.123702 -0.597698 1.256087 27 6 0 4.007703 -0.131769 -0.833829 28 6 0 6.332105 -0.203658 0.705807 29 6 0 5.211383 0.263979 -1.395398 30 6 0 6.383516 0.231321 -0.627072 31 6 0 7.628234 0.638164 -1.199051 32 1 0 -1.532964 -2.012616 1.028645 33 1 0 -0.366515 1.026408 1.160736 34 1 0 -1.844485 0.412603 1.939194 35 1 0 -0.148429 -2.116428 -1.697672 36 1 0 -1.795877 -2.689936 -1.362432 37 1 0 -0.407193 -3.492160 -0.607329 38 1 0 -1.058946 1.225549 -1.330608 39 1 0 -2.811905 0.059106 -2.526914 40 1 0 -5.991245 -1.450700 0.954946 41 1 0 -5.211341 -0.319943 -3.119401 42 1 0 -3.524137 2.297206 2.290473 43 1 0 3.083841 -1.358023 3.206305 44 1 0 -2.663336 4.517490 -1.128048 45 1 0 5.106107 -0.938984 2.285878 46 1 0 3.095990 -0.108504 -1.420084 47 1 0 7.239288 -0.232844 1.299871 48 1 0 5.250643 0.599893 -2.426230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436903 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082418 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799543 7 N 5.939302 4.747275 6.551099 2.775889 1.351201 8 N 7.163228 4.982914 6.394292 4.786526 2.190105 9 N 9.353917 12.846967 15.793709 9.546552 11.068852 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678907 2.965562 6.387353 2.407070 1.449359 13 C 5.018250 2.372638 4.138672 2.419706 2.918366 14 C 3.914634 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519902 20 C 7.402939 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871078 23 C 7.495346 3.591094 1.340295 4.994167 5.001905 24 C 3.980068 7.633726 11.135701 5.195173 6.600193 25 C 7.080881 5.382006 6.622173 4.019268 2.089699 26 C 4.705557 8.721244 12.438760 6.561800 7.725714 27 C 4.975189 8.063058 11.079256 4.914214 6.679243 28 C 6.080284 9.996459 13.543608 7.483480 8.741900 29 C 6.293189 9.425743 12.301018 6.083594 7.828704 30 C 6.768107 10.318740 13.486561 7.282760 8.792829 31 C 8.193124 11.708968 14.746559 8.507423 10.028522 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283204 3.894018 7.443749 2.593844 2.073045 34 H 3.416206 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818531 4.604530 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396415 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871157 3.451583 6.129384 4.880430 2.132232 43 H 2.447697 6.815491 11.109345 6.189219 6.696123 44 H 8.014983 6.383931 7.119384 4.613604 3.130920 45 H 4.437184 8.693287 12.674306 7.057882 7.971003 46 H 4.904183 7.446024 10.158093 3.987652 6.027378 47 H 6.780323 10.852709 14.535924 8.521791 9.646396 48 H 7.116509 9.905057 12.422602 6.238906 8.135468 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611734 10.672051 12.655913 0.000000 10 C 3.229709 2.975671 4.499326 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574087 2.427959 3.608926 10.418833 1.547212 13 C 4.671929 3.426351 4.411307 11.825720 1.535088 14 C 3.025941 5.382493 7.026887 10.100159 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521372 4.313999 4.689486 12.924713 2.578071 17 C 5.500980 3.711998 4.733753 12.222444 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440608 19 C 6.852290 5.237899 5.242118 14.222894 3.868109 20 C 6.836348 4.740659 5.279379 13.577050 3.844191 21 C 6.045943 2.198878 1.323639 12.252370 3.604398 22 C 2.314734 6.472002 7.940529 7.775840 4.816675 23 C 7.397071 5.391268 5.495946 14.497085 4.333354 24 C 2.453501 6.693214 8.587761 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703445 4.126699 26 C 3.743444 7.869680 9.652397 4.833095 6.836881 27 C 2.829327 6.498269 8.573078 4.834835 5.608785 28 C 4.877908 8.726041 10.574778 3.510855 7.935329 29 C 4.214540 7.507124 9.595754 3.512382 6.900790 30 C 5.071859 8.568664 10.553634 2.592162 7.968599 31 C 6.466815 9.698893 11.688206 1.163175 9.285937 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440844 2.159829 34 H 4.055903 3.303034 3.920211 11.101904 2.194045 35 H 2.795995 5.288000 7.172059 9.316126 2.830288 36 H 4.063476 5.509224 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144213 3.502097 38 H 3.782867 1.921801 4.055496 9.709726 1.934187 39 H 5.274206 3.558436 4.967590 11.522075 2.707974 40 H 7.583498 6.073430 5.796762 15.061156 4.731064 41 H 7.578960 5.317152 5.866985 13.988827 4.713754 42 H 6.398840 3.228127 2.151990 12.861070 4.013758 43 H 3.358569 7.331850 8.682589 7.747655 5.836285 44 H 7.091823 2.103190 2.149762 11.860803 4.960892 45 H 4.107132 8.280611 9.906160 5.634145 7.129238 46 H 2.447840 5.758823 7.916699 5.654756 4.827005 47 H 5.844701 9.673926 11.445812 3.492344 8.914522 48 H 4.843760 7.645879 9.794891 3.495262 7.227380 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583061 6.195846 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564978 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171151 6.702778 8.342752 6.607156 4.731103 27 C 5.219850 5.814740 7.061228 5.377011 4.120818 28 C 7.362438 7.829576 9.446207 7.682283 5.978375 29 C 6.582191 7.081383 8.331002 6.648938 5.506441 30 C 7.544770 8.000488 9.446836 7.705910 6.308196 31 C 8.919257 9.322060 10.745925 9.012099 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759330 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030744 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461809 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358561 6.879945 8.610871 6.914340 4.862318 46 H 4.565770 5.215245 6.215236 4.616288 3.711688 47 H 8.302441 8.732164 10.430352 8.657488 6.875673 48 H 7.044969 7.512953 8.580090 6.978032 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531539 4.997269 22 C 6.660008 7.299806 1.373659 8.012124 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269670 9.172501 25 C 4.903513 4.348005 7.244142 5.577247 5.081564 26 C 9.130876 9.162279 2.511288 10.496554 10.527542 27 C 8.118187 7.584790 2.481637 9.420194 8.956445 28 C 10.326410 10.156627 3.780551 11.684691 11.534946 29 C 9.439075 8.753262 3.761651 10.724058 10.114597 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816168 11.197160 5.702636 13.125254 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908344 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367629 43 H 7.578422 8.339427 2.219835 8.919567 9.591038 44 H 5.790819 4.899517 7.948316 6.361014 5.539909 45 H 9.254435 9.554126 2.745159 10.622528 10.893519 46 H 7.355418 6.624975 2.668190 8.612497 7.985073 47 H 11.257835 11.186764 4.656491 12.624894 12.563839 48 H 9.778556 8.835377 4.629256 11.008885 10.163585 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805593 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631430 7.930230 0.000000 26 C 8.856884 3.029355 11.108789 1.403345 9.055447 27 C 7.956440 3.776030 9.766145 1.402929 7.724514 28 C 9.889617 4.412638 12.213304 2.425529 9.874070 29 C 9.089033 4.958489 11.000639 2.426026 8.664375 30 C 9.999942 5.220287 12.170216 2.803607 9.700673 31 C 11.223489 6.625640 13.440798 4.232594 10.773622 32 H 4.948960 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641715 3.870379 34 H 2.648002 4.605605 5.111624 6.043719 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780722 4.323227 6.395747 6.579452 37 H 7.008177 4.632921 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288523 40 H 5.042612 8.511469 2.162420 9.983785 6.325011 41 H 5.782198 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166384 8.195487 3.149278 43 H 7.612265 1.080614 9.823250 2.949016 8.470718 44 H 3.135245 8.483088 6.222860 8.493046 1.081409 45 H 9.018852 2.733370 11.352798 2.164892 9.444850 46 H 7.345032 4.039228 8.860546 2.146571 7.005589 47 H 10.746967 5.073336 13.203911 3.408825 10.792053 48 H 9.408175 5.900114 11.153545 3.409494 8.755232 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726194 4.945043 6.825799 6.182885 7.027897 34 H 7.074105 6.498777 8.292023 7.805566 8.620822 35 H 6.231099 4.685993 7.171661 5.872417 7.023134 36 H 7.688606 6.364368 8.747758 7.604498 8.716476 37 H 6.514678 5.552913 7.612931 6.804265 7.744574 38 H 6.945528 5.268779 7.798542 6.343960 7.541464 39 H 8.815688 7.029227 9.702188 8.105273 9.391210 40 H 11.151697 10.242961 12.388791 11.574243 12.588355 41 H 11.226538 9.500001 12.161286 10.580469 11.872502 42 H 9.177992 8.508220 10.291307 9.696853 10.532879 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617027 8.136642 10.323286 8.954051 10.023360 45 H 1.085013 3.404505 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344779 3.257870 0.000000 34 H 9.981576 2.609182 1.779648 0.000000 35 H 8.265161 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499026 4.713879 4.530876 1.776339 37 H 9.054159 2.476453 4.852336 4.878295 1.774386 38 H 8.708009 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802736 4.912387 3.586336 2.548796 6.839655 43 H 6.636522 5.146414 4.666350 5.387864 5.922140 44 H 10.998665 6.969315 4.764617 5.189277 7.117451 45 H 4.581839 6.841826 5.922694 7.089267 6.698149 46 H 4.598652 5.572174 4.465154 5.997048 3.825581 47 H 2.674798 8.955085 7.710597 9.129088 8.192161 48 H 2.675887 8.048521 6.678376 8.332637 6.087625 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681565 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000836 6.729475 7.468069 9.319553 11.188586 46 H 5.531498 4.937812 4.364767 6.013019 9.487892 47 H 9.734441 8.528143 8.826495 10.758996 13.290942 48 H 7.849082 7.215567 6.434496 8.081292 11.917102 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664047 9.217053 2.261048 10.089215 0.000000 46 H 8.481989 7.961266 4.792173 7.392898 4.297025 47 H 13.211953 11.101070 4.708317 11.248219 2.453834 48 H 10.525193 10.105688 6.344597 8.925464 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798308666 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1100. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 366 231. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1100. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2893 1267. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000476 -0.000002389 -0.000001628 2 9 0.000000327 -0.000001747 -0.000000347 3 9 -0.000000198 0.000001085 0.000000229 4 8 -0.000000208 0.000001110 0.000000474 5 7 0.000000033 -0.000000807 0.000002431 6 7 0.000000057 -0.000000200 -0.000001107 7 7 -0.000000086 0.000000331 0.000002817 8 7 0.000000084 -0.000000874 0.000004135 9 7 -0.000000330 0.000001779 -0.000000458 10 6 -0.000000008 0.000000051 0.000000132 11 6 0.000000094 -0.000000292 -0.000001216 12 6 0.000000168 -0.000001043 0.000001059 13 6 -0.000000057 0.000000334 0.000000179 14 6 -0.000000077 0.000000821 -0.000002121 15 6 0.000000213 -0.000000797 -0.000001310 16 6 0.000000093 -0.000000581 -0.000000068 17 6 -0.000000303 0.000001515 0.000000405 18 6 0.000000195 -0.000000924 -0.000001292 19 6 0.000000064 -0.000000352 -0.000000071 20 6 -0.000000340 0.000001787 0.000000457 21 6 0.000000076 -0.000001255 0.000003041 22 6 0.000000441 -0.000002139 -0.000001533 23 6 -0.000000160 0.000000841 0.000000211 24 6 0.000000107 -0.000000360 -0.000001097 25 6 -0.000000278 0.000000292 0.000004079 26 6 0.000000231 -0.000001021 -0.000001328 27 6 -0.000000138 0.000000871 -0.000000714 28 6 0.000000118 -0.000000482 -0.000001144 29 6 -0.000000260 0.000001427 -0.000000561 30 6 -0.000000148 0.000000745 -0.000000756 31 6 -0.000000143 0.000001351 -0.000000642 32 1 0.000000232 -0.000001018 -0.000001525 33 1 0.000000176 -0.000001097 0.000001095 34 1 0.000000306 -0.000001870 0.000000778 35 1 -0.000000219 0.000001549 -0.000001855 36 1 -0.000000147 0.000001188 -0.000002110 37 1 0.000000005 0.000000533 -0.000003086 38 1 -0.000000268 0.000001200 0.000001396 39 1 -0.000000420 0.000002239 0.000000607 40 1 0.000000208 -0.000001087 -0.000000257 41 1 -0.000000511 0.000002712 0.000000660 42 1 0.000000331 -0.000002258 0.000002789 43 1 0.000000584 -0.000002895 -0.000001688 44 1 -0.000000313 0.000000926 0.000004715 45 1 0.000000411 -0.000001973 -0.000001642 46 1 -0.000000232 0.000001384 -0.000000539 47 1 0.000000232 -0.000000993 -0.000001344 48 1 -0.000000419 0.000002384 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004715 RMS 0.000001281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000096 RMS 0.000000016 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= -2.14D-11 DEPred=-2.03D-11 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.01D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 0 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 -1 ITU= -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 0 ITU= -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 265 264 263 262 261 260 259 258 257 256 RFO step: Lambda=-3.89057915D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.77860 0.22140 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 -0.00000 0.00000 -0.00000 3.23675 R3 2.55668 0.00000 -0.00000 0.00000 -0.00000 2.55668 R4 2.53279 -0.00000 -0.00000 0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 -0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 -0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 -0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 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Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000031 0.000006 NO RMS Displacement 0.000005 0.000004 NO Predicted change in Energy=-1.344390D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572123 2 9 0 -3.568668 -1.110796 1.745514 3 9 0 -7.012476 -1.111382 -1.421988 4 8 0 -0.870879 0.268632 -1.268135 5 7 0 -2.116382 2.042199 0.709461 6 7 0 1.546304 -1.023602 0.239129 7 7 0 -1.807983 2.736015 -0.408239 8 7 0 -3.470233 3.763709 0.716463 9 7 0 8.641681 0.969514 -1.663927 10 6 0 -1.557701 -0.217212 -0.142853 11 6 0 -0.888937 -1.569574 0.262737 12 6 0 -1.426310 0.804078 1.011949 13 6 0 -3.036610 -0.461807 -0.473752 14 6 0 -0.805616 -2.526559 -0.929590 15 6 0 0.475067 -1.390089 0.874459 16 6 0 -3.968622 -0.892782 0.471567 17 6 0 -3.517897 -0.263989 -1.770260 18 6 0 2.648261 -0.974210 1.063729 19 6 0 -5.305125 -1.117977 0.185328 20 6 0 -4.850770 -0.476832 -2.109093 21 6 0 -3.108928 2.666768 1.363147 22 6 0 2.400799 -1.320533 2.369778 23 6 0 -5.723943 -0.900681 -1.119203 24 6 0 3.942812 -0.566295 0.498532 25 6 0 -2.650084 3.756351 -0.359971 26 6 0 5.123700 -0.597690 1.256090 27 6 0 4.007705 -0.131778 -0.833832 28 6 0 6.332104 -0.203650 0.705809 29 6 0 5.211385 0.263970 -1.395401 30 6 0 6.383516 0.231320 -0.627073 31 6 0 7.628235 0.638162 -1.199051 32 1 0 -1.532963 -2.012617 1.028644 33 1 0 -0.366516 1.026407 1.160738 34 1 0 -1.844485 0.412601 1.939195 35 1 0 -0.148429 -2.116426 -1.697674 36 1 0 -1.795876 -2.689934 -1.362434 37 1 0 -0.407193 -3.492159 -0.607332 38 1 0 -1.058946 1.225551 -1.330607 39 1 0 -2.811906 0.059109 -2.526913 40 1 0 -5.991245 -1.450701 0.954945 41 1 0 -5.211341 -0.319941 -3.119401 42 1 0 -3.524138 2.297203 2.290476 43 1 0 3.083841 -1.358024 3.206304 44 1 0 -2.663338 4.517491 -1.128044 45 1 0 5.106105 -0.938968 2.285883 46 1 0 3.095993 -0.108519 -1.420089 47 1 0 7.239285 -0.232830 1.299875 48 1 0 5.250647 0.599877 -2.426235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748959 4.678983 0.000000 4 O 4.617827 4.273519 6.296612 0.000000 5 N 5.082417 3.622694 6.201603 2.933888 0.000000 6 N 2.562503 5.332892 8.718929 3.128017 4.799543 7 N 5.939301 4.747275 6.551099 2.775889 1.351201 8 N 7.163227 4.982914 6.394291 4.786526 2.190105 9 N 9.353917 12.846968 15.793710 9.546553 11.068854 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918366 14 C 3.914635 4.098173 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228883 1.352935 3.591432 3.737841 3.478721 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650314 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965232 3.824599 6.104841 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144291 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633726 11.135701 5.195174 6.600194 25 C 7.080880 5.382006 6.622172 4.019268 2.089699 26 C 4.705557 8.721243 12.438760 6.561799 7.725711 27 C 4.975189 8.063060 11.079257 4.914217 6.679249 28 C 6.080284 9.996459 13.543607 7.483480 8.741897 29 C 6.293190 9.425744 12.301019 6.083597 7.828711 30 C 6.768107 10.318741 13.486561 7.282761 8.792831 31 C 8.193124 11.708969 14.746559 8.507424 10.028524 32 H 2.769298 2.339076 6.069833 3.304185 4.108988 33 H 3.283203 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308909 6.350449 3.354937 2.059554 35 H 4.380741 4.956296 6.942713 2.528822 5.192427 36 H 4.784363 3.910985 5.450530 3.101230 5.175766 37 H 3.818531 4.604531 7.068347 3.846454 5.940066 38 H 5.212960 4.606489 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858823 40 H 6.935517 2.570878 2.609187 5.840919 5.222564 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451583 6.129383 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189218 6.696123 44 H 8.014982 6.383931 7.119383 4.613604 3.130920 45 H 4.437184 8.693285 12.674306 7.057880 7.970996 46 H 4.904184 7.446026 10.158094 3.987657 6.027389 47 H 6.780323 10.852708 14.535924 8.521790 9.646391 48 H 7.116509 9.905059 12.422604 6.238910 8.135477 6 7 8 9 10 6 N 0.000000 7 N 5.079867 0.000000 8 N 6.950672 2.254814 0.000000 9 N 7.611734 10.672054 12.655917 0.000000 10 C 3.229709 2.975671 4.499326 10.380239 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574088 2.427959 3.608926 10.418835 1.547212 13 C 4.671929 3.426351 4.411307 11.825721 1.535088 14 C 3.025940 5.382493 7.026887 10.100158 2.552973 15 C 1.298271 4.886958 6.492456 8.871568 2.557872 16 C 5.521373 4.313999 4.689485 12.924713 2.578071 17 C 5.500981 3.711998 4.733753 12.222445 2.548138 18 C 1.377212 5.982522 7.746253 6.865803 4.440608 19 C 6.852290 5.237898 5.242117 14.222895 3.868109 20 C 6.836349 4.740658 5.279379 13.577051 3.844191 21 C 6.045944 2.198878 1.323639 12.252373 3.604398 22 C 2.314734 6.472002 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495945 14.497085 4.333354 24 C 2.453501 6.693215 8.587762 5.395767 5.548772 25 C 6.388783 1.323839 1.353296 11.703448 4.126699 26 C 3.743444 7.869677 9.652393 4.833095 6.836880 27 C 2.829327 6.498276 8.573085 4.834835 5.608787 28 C 4.877908 8.726038 10.574775 3.510855 7.935328 29 C 4.214540 7.507131 9.595761 3.512382 6.900792 30 C 5.071859 8.568666 10.553636 2.592162 7.968600 31 C 6.466816 9.698896 11.688209 1.163175 9.285938 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951403 2.731716 4.162122 9.440846 2.159829 34 H 4.055903 3.303034 3.920211 11.101905 2.194045 35 H 2.795995 5.288000 7.172059 9.316125 2.830288 36 H 4.063476 5.509224 6.983895 11.064586 2.767392 37 H 3.259819 6.386861 7.986380 10.144211 3.502097 38 H 3.782868 1.921801 4.055496 9.709728 1.934187 39 H 5.274206 3.558436 4.967590 11.522075 2.707974 40 H 7.583499 6.073429 5.796762 15.061157 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398840 3.228127 2.151990 12.861073 4.013758 43 H 3.358569 7.331850 8.682589 7.747655 5.836285 44 H 7.091824 2.103190 2.149762 11.860808 4.960892 45 H 4.107133 8.280604 9.906151 5.634145 7.129235 46 H 2.447839 5.758836 7.916712 5.654756 4.827009 47 H 5.844701 9.673921 11.445806 3.492344 8.914520 48 H 4.843759 7.645890 9.794903 3.495262 7.227383 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446023 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628693 6.126380 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564979 7.047594 5.331954 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702775 8.342751 6.607158 4.731103 27 C 5.219849 5.814745 7.061229 5.377008 4.120818 28 C 7.362438 7.829574 9.446207 7.682284 5.978375 29 C 6.582190 7.081387 8.331003 6.648935 5.506440 30 C 7.544770 8.000490 9.446837 7.705910 6.308196 31 C 8.919257 9.322062 10.745926 9.012098 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749277 39 H 3.759331 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714711 3.427687 5.392110 7.030745 42 H 5.099802 2.874880 3.935832 6.405300 5.620931 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358562 6.879939 8.610870 6.914344 4.862318 46 H 4.565770 5.215253 6.215239 4.616283 3.711688 47 H 8.302441 8.732160 10.430351 8.657491 6.875673 48 H 7.044968 7.512959 8.580093 6.978028 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768871 4.309853 6.818475 4.531538 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918214 7.803908 1.470274 9.269670 9.172502 25 C 4.903513 4.348005 7.244142 5.577246 5.081564 26 C 9.130875 9.162279 2.511289 10.496553 10.527541 27 C 8.118189 7.584792 2.481637 9.420195 8.956447 28 C 10.326409 10.156627 3.780551 11.684690 11.534946 29 C 9.439077 8.753263 3.761651 10.724060 10.114598 30 C 10.470787 9.979488 4.273669 11.794275 11.353724 31 C 11.816169 11.197161 5.702636 13.125255 12.561726 32 H 2.738028 3.851171 4.308382 3.967463 4.817870 33 H 4.139253 4.493003 3.619497 5.471716 5.749788 34 H 2.893081 4.125305 4.782724 4.170702 5.120301 35 H 4.560350 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002813 5.346058 4.145050 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025094 2.908343 4.931043 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698919 4.800971 7.092641 4.389422 5.367628 43 H 7.578422 8.339427 2.219836 8.919567 9.591038 44 H 5.790819 4.899517 7.948317 6.361013 5.539908 45 H 9.254434 9.554124 2.745159 10.622527 10.893518 46 H 7.355421 6.624978 2.668190 8.612500 7.985075 47 H 11.257834 11.186763 4.656491 12.624893 12.563838 48 H 9.778558 8.835379 4.629256 11.008887 10.163587 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072185 8.852158 0.000000 24 C 7.805594 2.539339 9.806886 0.000000 25 C 2.089705 7.664053 5.631429 7.930231 0.000000 26 C 8.856880 3.029355 11.108788 1.403345 9.055443 27 C 7.956447 3.776030 9.766147 1.402929 7.724522 28 C 9.889615 4.412638 12.213303 2.425529 9.874067 29 C 9.089039 4.958489 11.000640 2.426026 8.664383 30 C 9.999944 5.220287 12.170217 2.803607 9.700676 31 C 11.223492 6.625641 13.440798 4.232594 10.773625 32 H 4.948959 4.213325 4.838797 5.688319 6.037980 33 H 3.201965 3.824649 6.133011 4.641715 3.870379 34 H 2.648002 4.605604 5.111624 6.043720 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936800 5.357812 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288522 40 H 5.042612 8.511469 2.162420 9.983785 6.325010 41 H 5.782197 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942564 5.166383 8.195488 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470717 44 H 3.135245 8.483088 6.222859 8.493047 1.081409 45 H 9.018844 2.733369 11.352797 2.164892 9.444841 46 H 7.345044 4.039228 8.860548 2.146571 7.005603 47 H 10.746962 5.073336 13.203910 3.408825 10.792047 48 H 9.408185 5.900114 11.153547 3.409494 8.755245 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140470 8.076872 7.519646 8.393289 33 H 5.726190 4.945049 6.825797 6.182890 7.027899 34 H 7.074102 6.498781 8.292021 7.805570 8.620823 35 H 6.231101 4.685990 7.171663 5.872414 7.023133 36 H 7.688608 6.364365 8.747760 7.604495 8.716476 37 H 6.514681 5.552908 7.612933 6.804261 7.744573 38 H 6.945526 5.268784 7.798540 6.343965 7.541466 39 H 8.815687 7.029229 9.702188 8.105275 9.391210 40 H 11.151696 10.242963 12.388790 11.574244 12.588355 41 H 11.226538 9.500002 12.161286 10.580470 11.872502 42 H 9.177988 8.508226 10.291304 9.696860 10.532881 43 H 2.922750 4.322026 4.258670 5.322875 5.301759 44 H 9.617023 8.136650 10.323283 8.954060 10.023363 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793712 0.000000 33 H 8.344781 3.257870 0.000000 34 H 9.981577 2.609182 1.779648 0.000000 35 H 8.265160 3.059497 4.253878 4.743353 0.000000 36 H 9.995839 2.499026 4.713879 4.530876 1.776339 37 H 9.054158 2.476453 4.852336 4.878295 1.774386 38 H 8.708011 4.034412 2.593437 3.459705 3.483187 39 H 10.540164 4.309260 4.529279 4.583338 3.537612 40 H 13.946085 4.494158 6.149471 4.651480 6.451207 41 H 13.017696 5.796714 6.603376 6.120599 5.557135 42 H 11.802739 4.912387 3.586336 2.548796 6.839655 43 H 6.636523 5.146414 4.666350 5.387864 5.922140 44 H 10.998669 6.969315 4.764617 5.189277 7.117451 45 H 4.581839 6.841827 5.922688 7.089261 6.698153 46 H 4.598653 5.572173 4.465164 5.997056 3.825574 47 H 2.674798 8.955085 7.710593 9.129085 8.192164 48 H 2.675887 8.048520 6.678384 8.332643 6.087620 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421694 0.000000 40 H 4.950460 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359438 4.681565 43 H 6.816083 5.593359 6.664916 8.344931 9.350636 44 H 7.263223 8.337615 3.667693 4.675049 7.143748 45 H 8.000840 6.729482 7.468065 9.319552 11.188585 46 H 5.531493 4.937804 4.364776 6.013021 9.487894 47 H 9.734444 8.528147 8.826492 10.758995 13.290941 48 H 7.849077 7.215560 6.434503 8.081294 11.917104 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606893 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664046 9.217045 2.261047 10.089206 0.000000 46 H 8.481990 7.961276 4.792173 7.392912 4.297025 47 H 13.211952 11.101065 4.708317 11.248213 2.453834 48 H 10.525195 10.105698 6.344598 8.925478 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5797940755 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= -0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 2796. Iteration 1 A*A^-1 deviation from orthogonality is 1.85D-15 for 3455 3158. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2652. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 2056 78. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 2 cycles NFock= 2 Conv=0.93D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000450 -0.000002388 -0.000001600 2 9 0.000000335 -0.000001745 -0.000000330 3 9 -0.000000163 0.000001091 0.000000238 4 8 -0.000000180 0.000001042 0.000000467 5 7 -0.000000041 -0.000000995 0.000002719 6 7 0.000000028 -0.000000216 -0.000001080 7 7 0.000000101 0.000000422 0.000002484 8 7 0.000000323 -0.000001138 0.000004085 9 7 -0.000000404 0.000001761 -0.000000424 10 6 0.000000031 0.000000020 0.000000090 11 6 0.000000107 -0.000000303 -0.000001210 12 6 0.000000228 -0.000001168 0.000001016 13 6 -0.000000016 0.000000368 0.000000222 14 6 -0.000000073 0.000000832 -0.000002115 15 6 0.000000288 -0.000000768 -0.000001354 16 6 0.000000032 -0.000000599 -0.000000025 17 6 -0.000000354 0.000001515 0.000000328 18 6 0.000000117 -0.000000917 -0.000001376 19 6 0.000000061 -0.000000343 -0.000000094 20 6 -0.000000354 0.000001778 0.000000472 21 6 -0.000000151 -0.000000879 0.000002969 22 6 0.000000451 -0.000002153 -0.000001495 23 6 -0.000000172 0.000000840 0.000000208 24 6 0.000000125 -0.000000364 -0.000001076 25 6 -0.000000574 0.000000463 0.000004302 26 6 0.000000238 -0.000001049 -0.000001331 27 6 -0.000000169 0.000000892 -0.000000710 28 6 0.000000111 -0.000000542 -0.000001054 29 6 -0.000000345 0.000001461 -0.000000611 30 6 -0.000000246 0.000000712 -0.000000701 31 6 0.000000124 0.000001434 -0.000000765 32 1 0.000000219 -0.000001017 -0.000001519 33 1 0.000000216 -0.000001072 0.000001094 34 1 0.000000284 -0.000001868 0.000000796 35 1 -0.000000221 0.000001548 -0.000001852 36 1 -0.000000155 0.000001187 -0.000002113 37 1 0.000000002 0.000000537 -0.000003084 38 1 -0.000000299 0.000001247 0.000001419 39 1 -0.000000400 0.000002244 0.000000600 40 1 0.000000214 -0.000001083 -0.000000260 41 1 -0.000000505 0.000002711 0.000000664 42 1 0.000000382 -0.000002279 0.000002745 43 1 0.000000598 -0.000002897 -0.000001667 44 1 -0.000000272 0.000000864 0.000004724 45 1 0.000000417 -0.000001998 -0.000001651 46 1 -0.000000238 0.000001407 -0.000000533 47 1 0.000000258 -0.000001012 -0.000001357 48 1 -0.000000408 0.000002418 -0.000000260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004724 RMS 0.000001288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000402 RMS 0.000000058 Search for a local minimum. Step number 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= 5.82D-11 DEPred=-1.34D-12 R=-4.33D+01 Trust test=-4.33D+01 RLast= 1.55D-05 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 -1 ITU= -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 0 ITU= 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 266 265 264 263 262 261 260 259 258 257 RFO step: Lambda=-3.39909961D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.27490 0.72510 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00000375 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 -0.00000 0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 -0.00000 0.00000 0.00000 1.84669 R7 2.55340 0.00000 -0.00000 0.00000 0.00000 2.55340 R8 2.73889 0.00000 -0.00000 0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 -0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 0.00000 -0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 -0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 -0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 0.00000 -0.00000 0.00000 0.00000 2.84523 R21 2.06808 0.00000 -0.00000 0.00000 0.00000 2.06808 R22 2.06554 0.00000 -0.00000 0.00000 0.00000 2.06554 R23 2.05964 0.00000 -0.00000 0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 0.00000 0.00000 2.63751 R25 2.64001 0.00000 -0.00000 0.00000 0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 -0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 -0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 -0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 -0.00000 -0.00000 -0.00000 2.61982 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 2.04206 0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 0.00000 -0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 -0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 0.00000 2.05038 R45 2.61904 0.00000 -0.00000 0.00000 0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 0.00000 2.04881 R47 2.65129 0.00000 -0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 -0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 -0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 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1.06270 D62 -1.02642 0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 0.00000 0.00000 0.00000 0.00000 1.93530 D64 -1.23684 0.00000 0.00000 0.00000 0.00000 -1.23684 D65 -2.16756 0.00000 0.00000 0.00000 0.00000 -2.16756 D66 0.94349 0.00000 0.00000 0.00000 0.00000 0.94349 D67 -0.10284 0.00000 0.00000 0.00000 0.00000 -0.10284 D68 3.00821 0.00000 0.00000 0.00000 0.00000 3.00821 D69 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 D70 -3.14070 0.00000 0.00000 -0.00000 0.00000 -3.14070 D71 3.13568 0.00000 -0.00000 -0.00000 -0.00000 3.13568 D72 -0.00503 -0.00000 0.00000 -0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 -0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 -0.00000 -0.00000 0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 -0.00000 -0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 0.00000 0.00000 -3.13857 D78 0.00310 -0.00000 0.00000 0.00000 0.00000 0.00310 D79 0.00216 0.00000 0.00000 0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 0.00000 -0.00000 0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13585 0.00000 0.00000 0.00000 0.00000 -3.13584 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 -0.00000 0.00000 0.00166 D89 -3.05098 0.00000 0.00001 -0.00000 0.00001 -3.05098 D90 0.09121 0.00000 0.00001 -0.00000 0.00001 0.09121 D91 0.09486 0.00000 0.00001 -0.00000 0.00001 0.09486 D92 -3.04613 0.00000 0.00001 0.00000 0.00001 -3.04613 D93 -3.14155 -0.00000 -0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 -0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 -0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 -0.00000 0.00000 0.00000 3.13802 D101 -3.13679 0.00000 0.00000 0.00000 0.00000 -3.13679 D102 0.01185 0.00000 0.00000 0.00000 0.00000 0.01185 D103 0.00421 -0.00000 0.00000 0.00000 0.00000 0.00421 D104 -3.13034 0.00000 0.00000 -0.00000 0.00000 -3.13034 D105 3.13763 -0.00000 -0.00000 -0.00000 -0.00000 3.13762 D106 -0.00198 0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D107 -0.00338 -0.00000 -0.00000 -0.00000 -0.00000 -0.00339 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 -0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 0.00000 -0.00000 0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 -0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 -0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 -0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00281 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 -0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000025 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-3.351054D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720583 2.572123 2 9 0 -3.568668 -1.110793 1.745515 3 9 0 -7.012476 -1.111381 -1.421986 4 8 0 -0.870879 0.268630 -1.268136 5 7 0 -2.116381 2.042199 0.709459 6 7 0 1.546304 -1.023603 0.239130 7 7 0 -1.807982 2.736014 -0.408242 8 7 0 -3.470231 3.763709 0.716460 9 7 0 8.641679 0.969519 -1.663925 10 6 0 -1.557701 -0.217213 -0.142854 11 6 0 -0.888937 -1.569575 0.262738 12 6 0 -1.426309 0.804078 1.011947 13 6 0 -3.036610 -0.461808 -0.473751 14 6 0 -0.805617 -2.526561 -0.929589 15 6 0 0.475066 -1.390089 0.874460 16 6 0 -3.968622 -0.892781 0.471568 17 6 0 -3.517897 -0.263991 -1.770260 18 6 0 2.648261 -0.974211 1.063730 19 6 0 -5.305125 -1.117976 0.185329 20 6 0 -4.850770 -0.476833 -2.109093 21 6 0 -3.108926 2.666769 1.363145 22 6 0 2.400799 -1.320534 2.369778 23 6 0 -5.723943 -0.900681 -1.119202 24 6 0 3.942811 -0.566295 0.498532 25 6 0 -2.650082 3.756351 -0.359975 26 6 0 5.123701 -0.597696 1.256088 27 6 0 4.007704 -0.131771 -0.833830 28 6 0 6.332104 -0.203655 0.705808 29 6 0 5.211383 0.263977 -1.395399 30 6 0 6.383515 0.231322 -0.627072 31 6 0 7.628234 0.638165 -1.199050 32 1 0 -1.532964 -2.012617 1.028644 33 1 0 -0.366514 1.026407 1.160735 34 1 0 -1.844483 0.412602 1.939194 35 1 0 -0.148429 -2.116429 -1.697673 36 1 0 -1.795877 -2.689936 -1.362433 37 1 0 -0.407194 -3.492161 -0.607330 38 1 0 -1.058946 1.225549 -1.330608 39 1 0 -2.811906 0.059106 -2.526914 40 1 0 -5.991245 -1.450698 0.954947 41 1 0 -5.211342 -0.319943 -3.119400 42 1 0 -3.524136 2.297205 2.290474 43 1 0 3.083841 -1.358025 3.206304 44 1 0 -2.663336 4.517490 -1.128048 45 1 0 5.106106 -0.938980 2.285879 46 1 0 3.095991 -0.108508 -1.420085 47 1 0 7.239287 -0.232840 1.299873 48 1 0 5.250644 0.599890 -2.426231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436902 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617828 4.273519 6.296612 0.000000 5 N 5.082418 3.622694 6.201602 2.933889 0.000000 6 N 2.562503 5.332892 8.718929 3.128016 4.799542 7 N 5.939302 4.747274 6.551098 2.775890 1.351201 8 N 7.163228 4.982913 6.394291 4.786526 2.190105 9 N 9.353917 12.846967 15.793710 9.546552 11.068850 10 C 3.866014 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678906 2.965562 6.387353 2.407070 1.449359 13 C 5.018249 2.372638 4.138672 2.419706 2.918365 14 C 3.914634 4.098174 6.385162 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228884 1.352935 3.591432 3.737841 3.478720 17 C 6.258851 3.616673 3.612679 2.746365 3.664937 18 C 2.538598 6.255692 9.976344 4.400749 5.650313 19 C 6.534259 2.334420 2.344899 4.868036 4.519901 20 C 7.402938 4.111410 2.355364 4.135512 4.665473 21 C 5.965233 3.824598 6.104840 4.205183 1.342587 22 C 1.712817 6.005684 10.150418 5.144292 5.871077 23 C 7.495345 3.591094 1.340295 4.994167 5.001904 24 C 3.980068 7.633725 11.135701 5.195173 6.600192 25 C 7.080882 5.382005 6.622172 4.019268 2.089699 26 C 4.705557 8.721243 12.438760 6.561800 7.725712 27 C 4.975189 8.063058 11.079257 4.914215 6.679243 28 C 6.080284 9.996459 13.543608 7.483480 8.741897 29 C 6.293190 9.425743 12.301018 6.083595 7.828705 30 C 6.768107 10.318740 13.486561 7.282760 8.792828 31 C 8.193124 11.708968 14.746559 8.507423 10.028521 32 H 2.769298 2.339077 6.069833 3.304185 4.108988 33 H 3.283205 3.894019 7.443749 2.593844 2.073045 34 H 3.416205 2.308908 6.350449 3.354937 2.059554 35 H 4.380741 4.956297 6.942714 2.528822 5.192427 36 H 4.784363 3.910986 5.450531 3.101229 5.175766 37 H 3.818531 4.604531 7.068347 3.846454 5.940066 38 H 5.212961 4.606488 6.396414 0.977224 2.438639 39 H 6.468247 4.493885 4.498411 2.322931 3.858824 40 H 6.935517 2.570878 2.609187 5.840919 5.222563 41 H 8.358549 5.195308 2.598399 4.755336 5.460646 42 H 5.871156 3.451582 6.129383 4.880430 2.132232 43 H 2.447697 6.815490 11.109344 6.189219 6.696123 44 H 8.014983 6.383930 7.119382 4.613604 3.130920 45 H 4.437184 8.693286 12.674306 7.057882 7.971000 46 H 4.904183 7.446024 10.158093 3.987653 6.027380 47 H 6.780323 10.852708 14.535924 8.521791 9.646393 48 H 7.116509 9.905057 12.422603 6.238907 8.135469 6 7 8 9 10 6 N 0.000000 7 N 5.079866 0.000000 8 N 6.950671 2.254814 0.000000 9 N 7.611735 10.672050 12.655912 0.000000 10 C 3.229709 2.975672 4.499326 10.380238 0.000000 11 C 2.495805 4.453420 5.942463 10.049461 1.562252 12 C 3.574086 2.427960 3.608926 10.418832 1.547212 13 C 4.671929 3.426351 4.411306 11.825720 1.535088 14 C 3.025941 5.382493 7.026887 10.100160 2.552973 15 C 1.298271 4.886958 6.492455 8.871568 2.557872 16 C 5.521372 4.313999 4.689484 12.924713 2.578071 17 C 5.500981 3.711998 4.733753 12.222444 2.548138 18 C 1.377212 5.982522 7.746252 6.865803 4.440608 19 C 6.852290 5.237898 5.242116 14.222894 3.868109 20 C 6.836349 4.740659 5.279379 13.577051 3.844191 21 C 6.045943 2.198878 1.323639 12.252369 3.604398 22 C 2.314734 6.472003 7.940528 7.775840 4.816675 23 C 7.397071 5.391268 5.495944 14.497085 4.333354 24 C 2.453501 6.693213 8.587760 5.395767 5.548772 25 C 6.388782 1.323839 1.353296 11.703444 4.126699 26 C 3.743444 7.869679 9.652395 4.833095 6.836880 27 C 2.829327 6.498270 8.573078 4.834835 5.608785 28 C 4.877908 8.726039 10.574775 3.510856 7.935328 29 C 4.214540 7.507125 9.595754 3.512382 6.900790 30 C 5.071859 8.568663 10.553633 2.592162 7.968599 31 C 6.466816 9.698892 11.688205 1.163175 9.285936 32 H 3.329170 4.968880 6.100525 10.939215 2.143943 33 H 2.951402 2.731716 4.162122 9.440842 2.159829 34 H 4.055902 3.303034 3.920211 11.101902 2.194045 35 H 2.795996 5.288000 7.172059 9.316127 2.830288 36 H 4.063476 5.509224 6.983895 11.064587 2.767392 37 H 3.259820 6.386862 7.986380 10.144214 3.502097 38 H 3.782868 1.921801 4.055496 9.709726 1.934187 39 H 5.274206 3.558436 4.967590 11.522075 2.707974 40 H 7.583498 6.073429 5.796760 15.061156 4.731064 41 H 7.578960 5.317152 5.866984 13.988828 4.713754 42 H 6.398839 3.228127 2.151989 12.861069 4.013758 43 H 3.358569 7.331850 8.682589 7.747655 5.836285 44 H 7.091823 2.103190 2.149761 11.860803 4.960892 45 H 4.107133 8.280609 9.906156 5.634146 7.129237 46 H 2.447840 5.758826 7.916701 5.654756 4.827005 47 H 5.844701 9.673924 11.445809 3.492344 8.914521 48 H 4.843760 7.645881 9.794892 3.495262 7.227380 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825844 4.489544 17 C 3.570582 3.640905 1.397033 3.630760 4.920000 18 C 3.675298 4.446022 5.911359 4.279297 2.220710 19 C 4.439893 4.407131 2.451755 4.844866 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907734 2.534592 3.628693 6.126381 5.435248 22 C 3.914589 4.583060 6.195845 4.756199 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564977 7.047594 5.331955 3.584022 25 C 5.644013 3.477888 4.237359 6.572784 6.146237 26 C 6.171152 6.702776 8.342751 6.607157 4.731103 27 C 5.219850 5.814740 7.061228 5.377011 4.120818 28 C 7.362438 7.829574 9.446207 7.682284 5.978375 29 C 6.582191 7.081382 8.331002 6.648938 5.506441 30 C 7.544770 8.000487 9.446836 7.705911 6.308196 31 C 8.919257 9.322059 10.745925 9.012100 7.718877 32 H 1.094381 2.818763 2.631189 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145582 2.574814 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183823 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164585 4.703012 4.014314 1.093149 2.718968 38 H 3.221858 2.408352 2.737249 3.781973 3.749278 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091749 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405300 5.620930 43 H 4.948970 5.461808 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035955 7.287603 6.982772 45 H 6.358561 6.879942 8.610871 6.914342 4.862318 46 H 4.565770 5.215246 6.215236 4.616287 3.711688 47 H 8.302441 8.732162 10.430351 8.657490 6.875673 48 H 7.044968 7.512953 8.580091 6.978032 6.136832 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768870 4.309853 6.818474 4.531537 4.997268 22 C 6.660008 7.299806 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918213 7.803907 1.470274 9.269669 9.172502 25 C 4.903512 4.348005 7.244141 5.577245 5.081564 26 C 9.130876 9.162279 2.511289 10.496553 10.527541 27 C 8.118188 7.584790 2.481637 9.420194 8.956446 28 C 10.326409 10.156627 3.780551 11.684690 11.534946 29 C 9.439076 8.753262 3.761651 10.724059 10.114598 30 C 10.470786 9.979488 4.273669 11.794275 11.353724 31 C 11.816168 11.197160 5.702636 13.125255 12.561725 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893081 4.125305 4.782723 4.170702 5.120301 35 H 4.560351 3.845791 4.092857 5.579796 4.996954 36 H 3.363651 3.002813 5.346058 4.145050 3.845477 37 H 4.539226 4.631410 4.297478 5.500436 5.576097 38 H 4.025093 2.908343 4.931042 5.081359 4.228720 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698918 4.800971 7.092640 4.389421 5.367628 43 H 7.578421 8.339427 2.219836 8.919567 9.591038 44 H 5.790818 4.899517 7.948316 6.361012 5.539908 45 H 9.254434 9.554125 2.745159 10.622527 10.893519 46 H 7.355419 6.624976 2.668190 8.612498 7.985074 47 H 11.257834 11.186764 4.656491 12.624893 12.563839 48 H 9.778557 8.835377 4.629256 11.008885 10.163586 21 22 23 24 25 21 C 0.000000 22 C 6.875244 0.000000 23 C 5.072184 8.852158 0.000000 24 C 7.805592 2.539338 9.806886 0.000000 25 C 2.089705 7.664053 5.631429 7.930230 0.000000 26 C 8.856881 3.029355 11.108789 1.403345 9.055445 27 C 7.956440 3.776030 9.766146 1.402929 7.724516 28 C 9.889615 4.412638 12.213304 2.425529 9.874068 29 C 9.089033 4.958489 11.000639 2.426026 8.664376 30 C 9.999941 5.220287 12.170217 2.803607 9.700673 31 C 11.223488 6.625640 13.440798 4.232594 10.773621 32 H 4.948959 4.213325 4.838796 5.688319 6.037980 33 H 3.201965 3.824650 6.133011 4.641713 3.870379 34 H 2.648003 4.605604 5.111624 6.043718 4.137127 35 H 6.404071 4.865817 5.735767 4.895352 6.522058 36 H 6.152004 5.780723 4.323227 6.395747 6.579452 37 H 7.008177 4.632922 5.936801 5.357813 7.591617 38 H 3.679109 5.669677 5.131057 5.619078 3.143056 39 H 4.692620 7.283769 3.373841 7.427695 4.288523 40 H 5.042611 8.511469 2.162420 9.983785 6.325009 41 H 5.782198 9.438059 2.144950 9.846250 5.548932 42 H 1.081164 6.942563 5.166383 8.195486 3.149278 43 H 7.612265 1.080614 9.823249 2.949016 8.470718 44 H 3.135245 8.483088 6.222858 8.493045 1.081409 45 H 9.018848 2.733369 11.352797 2.164892 9.444847 46 H 7.345034 4.039228 8.860547 2.146571 7.005592 47 H 10.746964 5.073336 13.203910 3.408825 10.792050 48 H 9.408176 5.900114 11.153546 3.409494 8.755234 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809179 6.140471 8.076872 7.519646 8.393289 33 H 5.726191 4.945043 6.825797 6.182884 7.027896 34 H 7.074103 6.498776 8.292020 7.805565 8.620820 35 H 6.231100 4.685993 7.171662 5.872417 7.023134 36 H 7.688607 6.364368 8.747759 7.604497 8.716477 37 H 6.514680 5.552913 7.612933 6.804266 7.744575 38 H 6.945527 5.268780 7.798541 6.343961 7.541464 39 H 8.815688 7.029227 9.702188 8.105273 9.391210 40 H 11.151696 10.242962 12.388790 11.574243 12.588355 41 H 11.226538 9.500002 12.161286 10.580469 11.872502 42 H 9.177989 8.508220 10.291304 9.696853 10.532877 43 H 2.922751 4.322025 4.258670 5.322875 5.301759 44 H 9.617026 8.136644 10.323284 8.954052 10.023360 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344778 3.257870 0.000000 34 H 9.981574 2.609182 1.779648 0.000000 35 H 8.265162 3.059497 4.253878 4.743353 0.000000 36 H 9.995840 2.499027 4.713879 4.530876 1.776339 37 H 9.054161 2.476453 4.852336 4.878294 1.774386 38 H 8.708009 4.034412 2.593437 3.459705 3.483187 39 H 10.540163 4.309260 4.529279 4.583338 3.537612 40 H 13.946084 4.494158 6.149471 4.651480 6.451208 41 H 13.017696 5.796713 6.603376 6.120599 5.557136 42 H 11.802735 4.912387 3.586337 2.548796 6.839655 43 H 6.636522 5.146414 4.666350 5.387863 5.922140 44 H 10.998665 6.969315 4.764617 5.189277 7.117451 45 H 4.581839 6.841826 5.922691 7.089264 6.698150 46 H 4.598653 5.572174 4.465155 5.997049 3.825580 47 H 2.674798 8.955085 7.710595 9.129085 8.192162 48 H 2.675887 8.048521 6.678376 8.332637 6.087624 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153658 4.698823 2.421694 0.000000 40 H 4.950461 6.147349 6.059178 4.950865 0.000000 41 H 4.513225 6.281186 4.778149 2.500402 4.299670 42 H 6.418892 7.185357 4.509750 5.359439 4.681564 43 H 6.816084 5.593359 6.664917 8.344932 9.350636 44 H 7.263223 8.337615 3.667694 4.675049 7.143746 45 H 8.000838 6.729478 7.468068 9.319553 11.188585 46 H 5.531497 4.937811 4.364769 6.013019 9.487892 47 H 9.734443 8.528145 8.826494 10.758996 13.290941 48 H 7.849081 7.215567 6.434498 8.081292 11.917103 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606892 0.000000 44 H 5.818812 4.166165 9.291842 0.000000 45 H 11.664047 9.217049 2.261048 10.089212 0.000000 46 H 8.481989 7.961267 4.792173 7.392901 4.297025 47 H 13.211953 11.101067 4.708317 11.248216 2.453834 48 H 10.525194 10.105688 6.344597 8.925466 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740327 0.0625453 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5798502532 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence 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 4.00D-15 for 621. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2532 2095. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 621. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1348 327. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 3 cycles NFock= 3 Conv=0.55D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000489 -0.000002377 -0.000001638 2 9 0.000000322 -0.000001745 -0.000000363 3 9 -0.000000228 0.000001079 0.000000220 4 8 -0.000000223 0.000001143 0.000000487 5 7 0.000000040 -0.000000720 0.000002335 6 7 0.000000036 -0.000000195 -0.000001122 7 7 -0.000000164 0.000000285 0.000002953 8 7 -0.000000023 -0.000000765 0.000004160 9 7 -0.000000268 0.000001798 -0.000000487 10 6 -0.000000039 0.000000068 0.000000149 11 6 0.000000090 -0.000000289 -0.000001216 12 6 0.000000150 -0.000000986 0.000001073 13 6 -0.000000087 0.000000315 0.000000163 14 6 -0.000000082 0.000000821 -0.000002117 15 6 0.000000196 -0.000000811 -0.000001307 16 6 0.000000148 -0.000000567 -0.000000101 17 6 -0.000000267 0.000001512 0.000000460 18 6 0.000000210 -0.000000929 -0.000001262 19 6 0.000000063 -0.000000357 -0.000000058 20 6 -0.000000324 0.000001795 0.000000441 21 6 0.000000195 -0.000001426 0.000003064 22 6 0.000000427 -0.000002147 -0.000001525 23 6 -0.000000151 0.000000842 0.000000222 24 6 0.000000103 -0.000000357 -0.000001109 25 6 -0.000000147 0.000000223 0.000003983 26 6 0.000000294 -0.000001009 -0.000001323 27 6 -0.000000099 0.000000891 -0.000000757 28 6 0.000000148 -0.000000420 -0.000001322 29 6 -0.000000097 0.000001431 -0.000000480 30 6 -0.000000043 0.000000776 -0.000000801 31 6 -0.000000493 0.000001237 -0.000000481 32 1 0.000000241 -0.000001016 -0.000001533 33 1 0.000000147 -0.000001107 0.000001095 34 1 0.000000320 -0.000001867 0.000000768 35 1 -0.000000219 0.000001546 -0.000001858 36 1 -0.000000140 0.000001188 -0.000002108 37 1 0.000000007 0.000000530 -0.000003089 38 1 -0.000000252 0.000001173 0.000001384 39 1 -0.000000435 0.000002234 0.000000611 40 1 0.000000203 -0.000001089 -0.000000254 41 1 -0.000000515 0.000002712 0.000000657 42 1 0.000000311 -0.000002252 0.000002808 43 1 0.000000584 -0.000002896 -0.000001690 44 1 -0.000000328 0.000000960 0.000004703 45 1 0.000000403 -0.000001981 -0.000001632 46 1 -0.000000246 0.000001384 -0.000000539 47 1 0.000000187 -0.000001004 -0.000001348 48 1 -0.000000443 0.000002370 -0.000000214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004703 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000267 RMS 0.000000025 Search for a local minimum. Step number 267 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 267 DE= -2.41D-11 DEPred=-3.35D-12 R= 7.19D+00 Trust test= 7.19D+00 RLast= 1.15D-05 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 0 ITU= -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 0 ITU= -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 -1 ITU= 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 0 ITU= -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 267 266 265 264 263 262 261 260 259 258 RFO step: Lambda=-4.99903200D-13. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825940D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00002140 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 -0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 -0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 -0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 -0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90090 R19 2.89345 0.00000 0.00000 -0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 -0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 -0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 -0.00000 0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 0.00000 -0.00000 -0.00000 1.89117 A36 1.98154 0.00000 0.00000 -0.00000 -0.00000 1.98154 A37 2.10889 0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 -0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 -0.00000 -0.00000 2.04159 A41 2.15858 0.00000 0.00000 0.00000 0.00000 2.15858 A42 2.13443 0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 -0.00000 0.00000 -0.00000 -0.00000 2.09365 A45 1.99994 -0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 -0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 -0.00000 -0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92778 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 -0.00000 -0.00000 2.14421 A56 2.21117 0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00281 -0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 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0.00000 0.00000 3.13750 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00281 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000143 0.000006 NO RMS Displacement 0.000021 0.000004 NO Predicted change in Energy=-2.841993D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720581 2.572120 2 9 0 -3.568668 -1.110802 1.745510 3 9 0 -7.012474 -1.111380 -1.421993 4 8 0 -0.870879 0.268639 -1.268132 5 7 0 -2.116386 2.042197 0.709470 6 7 0 1.546306 -1.023601 0.239127 7 7 0 -1.807988 2.736018 -0.408228 8 7 0 -3.470241 3.763704 0.716477 9 7 0 8.641685 0.969499 -1.663931 10 6 0 -1.557701 -0.217210 -0.142853 11 6 0 -0.888936 -1.569572 0.262733 12 6 0 -1.426312 0.804077 1.011953 13 6 0 -3.036610 -0.461805 -0.473753 14 6 0 -0.805614 -2.526553 -0.929597 15 6 0 0.475068 -1.390087 0.874456 16 6 0 -3.968622 -0.892784 0.471565 17 6 0 -3.517896 -0.263983 -1.770260 18 6 0 2.648262 -0.974209 1.063728 19 6 0 -5.305124 -1.117980 0.185323 20 6 0 -4.850769 -0.476826 -2.109095 21 6 0 -3.108934 2.666762 1.363158 22 6 0 2.400799 -1.320532 2.369776 23 6 0 -5.723942 -0.900679 -1.119206 24 6 0 3.942813 -0.566295 0.498530 25 6 0 -2.650092 3.756352 -0.359957 26 6 0 5.123696 -0.597660 1.256099 27 6 0 4.007713 -0.131810 -0.833844 28 6 0 6.332101 -0.203624 0.705817 29 6 0 5.211394 0.263933 -1.395414 30 6 0 6.383520 0.231312 -0.627076 31 6 0 7.628239 0.638150 -1.199055 32 1 0 -1.532962 -2.012618 1.028638 33 1 0 -0.366518 1.026408 1.160743 34 1 0 -1.844486 0.412596 1.939198 35 1 0 -0.148427 -2.116417 -1.697680 36 1 0 -1.795874 -2.689927 -1.362441 37 1 0 -0.407190 -3.492153 -0.607342 38 1 0 -1.058948 1.225558 -1.330601 39 1 0 -2.811905 0.059119 -2.526912 40 1 0 -5.991244 -1.450707 0.954939 41 1 0 -5.211340 -0.319931 -3.119402 42 1 0 -3.524143 2.297193 2.290485 43 1 0 3.083841 -1.358026 3.206302 44 1 0 -2.663347 4.517495 -1.128027 45 1 0 5.106096 -0.938909 2.285901 46 1 0 3.096006 -0.108574 -1.420108 47 1 0 7.239277 -0.232780 1.299891 48 1 0 5.250661 0.599814 -2.426256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436901 0.000000 3 F 8.748958 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082412 3.622693 6.201602 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128018 4.799547 7 N 5.939298 4.747273 6.551097 2.775890 1.351201 8 N 7.163223 4.982911 6.394288 4.786527 2.190105 9 N 9.353917 12.846972 15.793711 9.546557 11.068867 10 C 3.866012 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367572 2.392257 3.840714 12 C 3.678902 2.965561 6.387353 2.407070 1.449359 13 C 5.018248 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145906 7.836749 3.025496 4.303885 16 C 5.228882 1.352935 3.591432 3.737841 3.478720 17 C 6.258850 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255694 9.976344 4.400749 5.650316 19 C 6.534258 2.334420 2.344899 4.868036 4.519900 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965228 3.824596 6.104838 4.205184 1.342587 22 C 1.712817 6.005684 10.150418 5.144290 5.871075 23 C 7.495345 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633728 11.135702 5.195175 6.600199 25 C 7.080877 5.382003 6.622169 4.019269 2.089699 26 C 4.705557 8.721241 12.438759 6.561794 7.725700 27 C 4.975190 8.063067 11.079261 4.914227 6.679276 28 C 6.080284 9.996457 13.543607 7.483477 8.741891 29 C 6.293190 9.425751 12.301022 6.083606 7.828737 30 C 6.768108 10.318744 13.486563 7.282764 8.792841 31 C 8.193124 11.708972 14.746560 8.507427 10.028536 32 H 2.769297 2.339077 6.069834 3.304185 4.108987 33 H 3.283199 3.894019 7.443749 2.593843 2.073045 34 H 3.416201 2.308909 6.350450 3.354937 2.059554 35 H 4.380743 4.956296 6.942712 2.528822 5.192427 36 H 4.784364 3.910984 5.450530 3.101230 5.175765 37 H 3.818535 4.604530 7.068347 3.846455 5.940066 38 H 5.212957 4.606488 6.396413 0.977224 2.438640 39 H 6.468246 4.493885 4.498411 2.322931 3.858823 40 H 6.935516 2.570878 2.609187 5.840919 5.222562 41 H 8.358548 5.195308 2.598399 4.755336 5.460646 42 H 5.871151 3.451581 6.129381 4.880430 2.132232 43 H 2.447696 6.815490 11.109344 6.189217 6.696122 44 H 8.014978 6.383929 7.119379 4.613604 3.130920 45 H 4.437184 8.693279 12.674304 7.057872 7.970971 46 H 4.904184 7.446038 10.158100 3.987676 6.027433 47 H 6.780323 10.852704 14.535922 8.521784 9.646376 48 H 7.116510 9.905069 12.422609 6.238924 8.135516 6 7 8 9 10 6 N 0.000000 7 N 5.079871 0.000000 8 N 6.950676 2.254814 0.000000 9 N 7.611734 10.672069 12.655935 0.000000 10 C 3.229711 2.975672 4.499326 10.380243 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574091 2.427960 3.608926 10.418843 1.547212 13 C 4.671930 3.426350 4.411305 11.825724 1.535088 14 C 3.025939 5.382493 7.026887 10.100154 2.552973 15 C 1.298270 4.886959 6.492456 8.871567 2.557872 16 C 5.521373 4.313998 4.689482 12.924716 2.578071 17 C 5.500981 3.711997 4.733751 12.222447 2.548138 18 C 1.377212 5.982524 7.746256 6.865803 4.440609 19 C 6.852291 5.237897 5.242114 14.222897 3.868109 20 C 6.836349 4.740657 5.279376 13.577052 3.844191 21 C 6.045948 2.198878 1.323639 12.252388 3.604398 22 C 2.314734 6.472001 7.940527 7.775841 4.816674 23 C 7.397072 5.391266 5.495942 14.497087 4.333354 24 C 2.453501 6.693220 8.587769 5.395767 5.548774 25 C 6.388787 1.323839 1.353296 11.703466 4.126699 26 C 3.743445 7.869666 9.652381 4.833095 6.836877 27 C 2.829326 6.498305 8.573117 4.834834 5.608797 28 C 4.877909 8.726032 10.574768 3.510855 7.935326 29 C 4.214539 7.507161 9.595795 3.512382 6.900801 30 C 5.071859 8.568678 10.553650 2.592161 7.968603 31 C 6.466815 9.698909 11.688226 1.163175 9.285941 32 H 3.329169 4.968880 6.100524 10.939214 2.143943 33 H 2.951407 2.731716 4.162122 9.440855 2.159829 34 H 4.055906 3.303034 3.920211 11.101913 2.194045 35 H 2.795994 5.288001 7.172059 9.316120 2.830288 36 H 4.063475 5.509224 6.983893 11.064581 2.767392 37 H 3.259817 6.386862 7.986379 10.144204 3.502097 38 H 3.782871 1.921802 4.055496 9.709736 1.934187 39 H 5.274206 3.558435 4.967589 11.522077 2.707975 40 H 7.583499 6.073428 5.796758 15.061159 4.731064 41 H 7.578960 5.317151 5.866982 13.988829 4.713754 42 H 6.398843 3.228127 2.151989 12.861087 4.013757 43 H 3.358569 7.331849 8.682588 7.747657 5.836284 44 H 7.091828 2.103190 2.149761 11.860828 4.960892 45 H 4.107136 8.280578 9.906121 5.634145 7.129228 46 H 2.447837 5.758885 7.916763 5.654755 4.827025 47 H 5.844703 9.673905 11.445788 3.492344 8.914515 48 H 4.843758 7.645935 9.794953 3.495262 7.227396 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073812 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489544 17 C 3.570583 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446024 5.911360 4.279296 2.220710 19 C 4.439893 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685709 6.172532 21 C 4.907734 2.534592 3.628692 6.126380 5.435248 22 C 3.914589 4.583059 6.195845 4.756200 2.439111 23 C 5.072914 5.090938 2.798387 5.183566 6.530078 24 C 4.940442 5.564983 7.047596 5.331953 3.584022 25 C 5.644013 3.477888 4.237357 6.572784 6.146237 26 C 6.171153 6.702767 8.342748 6.607165 4.731104 27 C 5.219848 5.814764 7.061236 5.376996 4.120817 28 C 7.362439 7.829569 9.446205 7.682289 5.978375 29 C 6.582189 7.081406 8.331010 6.648924 5.506440 30 C 7.544770 8.000497 9.446839 7.705906 6.308196 31 C 8.919256 9.322070 10.745928 9.012094 7.718877 32 H 1.094381 2.818762 2.631190 2.151244 2.107961 33 H 2.796149 1.093038 3.466373 4.145583 2.574815 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221858 2.408353 2.737249 3.781973 3.749278 39 H 3.759331 3.872777 2.130098 3.641746 4.947089 40 H 5.150420 5.091749 3.427674 5.621359 6.467097 41 H 5.628821 5.714711 3.427687 5.392110 7.030744 42 H 5.099801 2.874880 3.935831 6.405299 5.620931 43 H 4.948970 5.461807 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035953 7.287603 6.982772 45 H 6.358565 6.879920 8.610864 6.914359 4.862321 46 H 4.565767 5.215286 6.215250 4.616261 3.711687 47 H 8.302443 8.732149 10.430347 8.657499 6.875674 48 H 7.044966 7.512987 8.580103 6.978010 6.136831 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823299 0.000000 19 C 1.385238 2.783487 8.003038 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768869 4.309852 6.818477 4.531536 4.997267 22 C 6.660008 7.299805 1.373659 8.012123 8.564892 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803909 1.470274 9.269671 9.172503 25 C 4.903511 4.348003 7.244145 5.577243 5.081561 26 C 9.130873 9.162277 2.511289 10.496551 10.527540 27 C 8.118195 7.584797 2.481637 9.420200 8.956451 28 C 10.326408 10.156625 3.780552 11.684689 11.534944 29 C 9.439083 8.753268 3.761651 10.724065 10.114603 30 C 10.470790 9.979490 4.273669 11.794277 11.353725 31 C 11.816172 11.197162 5.702636 13.125257 12.561727 32 H 2.738029 3.851172 4.308382 3.967464 4.817870 33 H 4.139253 4.493002 3.619499 5.471715 5.749787 34 H 2.893081 4.125305 4.782725 4.170702 5.120301 35 H 4.560349 3.845790 4.092857 5.579794 4.996953 36 H 3.363649 3.002813 5.346058 4.145049 3.845477 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025093 2.908342 4.931044 5.081359 4.228719 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698917 4.800970 7.092643 4.389420 5.367627 43 H 7.578421 8.339427 2.219836 8.919566 9.591037 44 H 5.790816 4.899515 7.948320 6.361010 5.539905 45 H 9.254429 9.554120 2.745160 10.622523 10.893515 46 H 7.355431 6.624987 2.668190 8.612508 7.985082 47 H 11.257830 11.186759 4.656492 12.624890 12.563836 48 H 9.778567 8.835387 4.629256 11.008894 10.163593 21 22 23 24 25 21 C 0.000000 22 C 6.875242 0.000000 23 C 5.072183 8.852157 0.000000 24 C 7.805599 2.539339 9.806887 0.000000 25 C 2.089705 7.664052 5.631426 7.930238 0.000000 26 C 8.856868 3.029355 11.108787 1.403345 9.055431 27 C 7.956475 3.776032 9.766151 1.402929 7.724555 28 C 9.889608 4.412638 12.213302 2.425529 9.874060 29 C 9.089068 4.958491 11.000644 2.426026 8.664417 30 C 9.999956 5.220288 12.170218 2.803607 9.700690 31 C 11.223506 6.625641 13.440800 4.232593 10.773641 32 H 4.948958 4.213325 4.838797 5.688319 6.037979 33 H 3.201965 3.824648 6.133011 4.641720 3.870379 34 H 2.648002 4.605603 5.111625 6.043723 4.137127 35 H 6.404071 4.865818 5.735766 4.895351 6.522058 36 H 6.152003 5.780723 4.323226 6.395746 6.579451 37 H 7.008176 4.632923 5.936800 5.357810 7.591617 38 H 3.679110 5.669676 5.131056 5.619082 3.143057 39 H 4.692619 7.283768 3.373841 7.427696 4.288521 40 H 5.042609 8.511469 2.162420 9.983786 6.325007 41 H 5.782196 9.438058 2.144950 9.846251 5.548929 42 H 1.081164 6.942562 5.166382 8.195493 3.149278 43 H 7.612264 1.080614 9.823249 2.949017 8.470717 44 H 3.135245 8.483087 6.222855 8.493054 1.081409 45 H 9.018816 2.733368 11.352794 2.164893 9.444813 46 H 7.345089 4.039230 8.860555 2.146571 7.005655 47 H 10.746945 5.073335 13.203907 3.408825 10.792029 48 H 9.408228 5.900116 11.153553 3.409494 8.755296 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719465 2.452977 2.453515 1.428987 32 H 6.809181 6.140469 8.076873 7.519644 8.393288 33 H 5.726180 4.945073 6.825791 6.182912 7.027907 34 H 7.074094 6.498798 8.292016 7.805586 8.620830 35 H 6.231109 4.685977 7.171667 5.872402 7.023130 36 H 7.688615 6.364355 8.747764 7.604485 8.716472 37 H 6.514692 5.552889 7.612940 6.804243 7.744567 38 H 6.945519 5.268802 7.798536 6.343983 7.541472 39 H 8.815685 7.029234 9.702186 8.105280 9.391212 40 H 11.151694 10.242968 12.388790 11.574249 12.588357 41 H 11.226536 9.500006 12.161285 10.580473 11.872503 42 H 9.177977 8.508252 10.291297 9.696886 10.532892 43 H 2.922749 4.322028 4.258670 5.322878 5.301761 44 H 9.617011 8.136684 10.323276 8.954096 10.023378 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344790 3.257870 0.000000 34 H 9.981584 2.609182 1.779648 0.000000 35 H 8.265156 3.059497 4.253879 4.743353 0.000000 36 H 9.995835 2.499026 4.713880 4.530876 1.776339 37 H 9.054151 2.476453 4.852337 4.878295 1.774386 38 H 8.708018 4.034412 2.593437 3.459706 3.483187 39 H 10.540165 4.309261 4.529279 4.583338 3.537612 40 H 13.946087 4.494158 6.149471 4.651480 6.451207 41 H 13.017697 5.796714 6.603375 6.120600 5.557134 42 H 11.802751 4.912386 3.586337 2.548795 6.839654 43 H 6.636524 5.146414 4.666349 5.387862 5.922141 44 H 10.998687 6.969315 4.764618 5.189277 7.117451 45 H 4.581838 6.841831 5.922664 7.089242 6.698168 46 H 4.598652 5.572170 4.465204 5.997084 3.825549 47 H 2.674798 8.955087 7.710580 9.129073 8.192173 48 H 2.675887 8.048517 6.678416 8.332667 6.087601 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984357 4.817125 0.000000 39 H 3.153659 4.698823 2.421693 0.000000 40 H 4.950459 6.147348 6.059177 4.950865 0.000000 41 H 4.513225 6.281186 4.778148 2.500402 4.299670 42 H 6.418890 7.185356 4.509751 5.359438 4.681562 43 H 6.816084 5.593360 6.664916 8.344931 9.350636 44 H 7.263222 8.337615 3.667694 4.675047 7.143744 45 H 8.000854 6.729505 7.468051 9.319548 11.188581 46 H 5.531474 4.937771 4.364809 6.013031 9.487902 47 H 9.734452 8.528160 8.826483 10.758992 13.290938 48 H 7.849061 7.215533 6.434530 8.081302 11.917111 41 42 43 44 45 41 H 0.000000 42 H 6.242023 0.000000 43 H 10.483425 7.606891 0.000000 44 H 5.818808 4.166165 9.291842 0.000000 45 H 11.664044 9.217017 2.261043 10.089177 0.000000 46 H 8.481996 7.961318 4.792176 7.392967 4.297025 47 H 13.211950 11.101048 4.708316 11.248194 2.453833 48 H 10.525200 10.105737 6.344601 8.925533 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740329 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796752636 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 3183. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 2339 1794. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 3183. Iteration 1 A^-1*A deviation from orthogonality is 2.39D-15 for 2297 2162. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000516 -0.000002350 -0.000001660 2 9 0.000000331 -0.000001744 -0.000000350 3 9 -0.000000193 0.000001090 0.000000236 4 8 -0.000000275 0.000001176 0.000000489 5 7 0.000000173 -0.000000652 0.000002109 6 7 0.000000184 -0.000000139 -0.000001153 7 7 -0.000000339 0.000000276 0.000003106 8 7 -0.000000107 -0.000000565 0.000004106 9 7 -0.000000231 0.000001810 -0.000000505 10 6 0.000000002 0.000000111 0.000000148 11 6 0.000000102 -0.000000272 -0.000001243 12 6 0.000000102 -0.000000893 0.000001077 13 6 -0.000000046 0.000000320 0.000000177 14 6 -0.000000075 0.000000812 -0.000002109 15 6 0.000000065 -0.000000901 -0.000001227 16 6 0.000000101 -0.000000591 -0.000000085 17 6 -0.000000291 0.000001518 0.000000420 18 6 0.000000321 -0.000000932 -0.000001176 19 6 0.000000052 -0.000000346 -0.000000084 20 6 -0.000000353 0.000001776 0.000000463 21 6 0.000000254 -0.000001636 0.000003170 22 6 0.000000451 -0.000002121 -0.000001631 23 6 -0.000000156 0.000000835 0.000000204 24 6 0.000000060 -0.000000365 -0.000001145 25 6 0.000000030 0.000000124 0.000003879 26 6 0.000000101 -0.000001055 -0.000001350 27 6 -0.000000161 0.000000842 -0.000000570 28 6 0.000000155 -0.000000507 -0.000001100 29 6 -0.000000344 0.000001443 -0.000000593 30 6 -0.000000078 0.000000760 -0.000000786 31 6 -0.000000214 0.000001337 -0.000000600 32 1 0.000000220 -0.000001027 -0.000001529 33 1 0.000000141 -0.000001119 0.000001098 34 1 0.000000327 -0.000001894 0.000000769 35 1 -0.000000216 0.000001555 -0.000001855 36 1 -0.000000155 0.000001186 -0.000002115 37 1 0.000000012 0.000000525 -0.000003081 38 1 -0.000000235 0.000001127 0.000001421 39 1 -0.000000428 0.000002231 0.000000610 40 1 0.000000205 -0.000001083 -0.000000265 41 1 -0.000000507 0.000002710 0.000000670 42 1 0.000000263 -0.000002266 0.000002869 43 1 0.000000549 -0.000002893 -0.000001724 44 1 -0.000000348 0.000000971 0.000004713 45 1 0.000000420 -0.000001983 -0.000001664 46 1 -0.000000221 0.000001403 -0.000000535 47 1 0.000000245 -0.000001005 -0.000001351 48 1 -0.000000411 0.000002403 -0.000000245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004713 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000242 RMS 0.000000037 Search for a local minimum. Step number 268 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 268 DE= -5.00D-12 DEPred=-2.84D-12 R= 1.76D+00 Trust test= 1.76D+00 RLast= 6.82D-05 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 -1 ITU= 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 0 ITU= -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 -1 ITU= 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 0 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 268 267 266 265 264 263 262 261 260 259 RFO step: Lambda=-1.25651103D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825938D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00003851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 -0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 0.00000 0.00000 2.53279 R5 2.65507 -0.00000 0.00000 -0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 -0.00000 -0.00000 2.53712 R10 2.45338 0.00000 0.00000 0.00000 0.00000 2.45338 R11 2.60255 0.00000 0.00000 -0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 0.00000 -0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 0.00000 0.00000 2.50132 R14 2.55736 0.00000 0.00000 0.00000 0.00000 2.55736 R15 2.19808 0.00000 0.00000 0.00000 0.00000 2.19808 R16 2.95223 0.00000 0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 0.00000 -0.00000 -0.00000 2.92381 R18 2.90090 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 0.00000 0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 0.00000 0.00000 2.06808 R22 2.06554 -0.00000 0.00000 -0.00000 -0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 0.00000 0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 0.00000 0.00000 2.61772 R30 2.62982 0.00000 0.00000 -0.00000 -0.00000 2.62982 R31 2.04871 -0.00000 0.00000 -0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 0.00000 -0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 0.00000 -0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 0.00000 -0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 0.00000 -0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04207 R40 2.65194 -0.00000 0.00000 -0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 0.00000 -0.00000 -0.00000 2.65115 R42 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R43 2.61733 0.00000 0.00000 0.00000 0.00000 2.61733 R44 2.05038 -0.00000 0.00000 -0.00000 -0.00000 2.05038 R45 2.61904 0.00000 0.00000 0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 0.00000 0.00000 0.00000 0.00000 2.64918 R50 2.05015 0.00000 0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 -0.00000 0.00000 -0.00000 -0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 0.00000 0.00000 2.27545 A6 1.95771 0.00000 0.00000 -0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 -0.00000 0.00000 0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 0.00000 0.00000 1.90500 A11 1.93201 0.00000 0.00000 -0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 0.00000 0.00000 1.91907 A13 1.90757 -0.00000 0.00000 -0.00000 -0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 -0.00000 0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 0.00000 -0.00000 -0.00000 1.91941 A19 1.90073 0.00000 0.00000 -0.00000 -0.00000 1.90073 A20 1.87239 -0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 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2.25351 -0.00000 0.00000 -0.00000 -0.00000 2.25351 A60 2.06925 -0.00000 0.00000 0.00000 0.00000 2.06925 A61 2.08549 0.00000 0.00000 0.00000 0.00000 2.08549 A62 2.12845 -0.00000 0.00000 -0.00000 -0.00000 2.12845 A63 2.12608 -0.00000 0.00000 -0.00000 -0.00000 2.12608 A64 2.08488 -0.00000 0.00000 0.00000 0.00000 2.08488 A65 2.07222 0.00000 0.00000 0.00000 0.00000 2.07222 A66 2.00281 -0.00000 0.00000 -0.00000 -0.00000 2.00280 A67 2.12278 0.00000 0.00000 0.00000 0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 0.00000 0.00000 -0.00000 -0.00000 2.10986 A70 2.10104 -0.00000 0.00000 -0.00000 -0.00000 2.10104 A71 2.07227 -0.00000 0.00000 0.00000 0.00000 2.07227 A72 2.10997 0.00000 0.00000 -0.00000 -0.00000 2.10997 A73 2.07292 -0.00000 0.00000 0.00000 0.00000 2.07292 A74 2.10030 -0.00000 0.00000 -0.00000 -0.00000 2.10030 A75 2.09165 -0.00000 0.00000 -0.00000 -0.00000 2.09165 A76 2.09948 0.00000 0.00000 0.00000 0.00000 2.09948 A77 2.09204 -0.00000 0.00000 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-0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 -0.00000 -0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000257 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-9.059881D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747694 -1.720582 2.572128 2 9 0 -3.568669 -1.110791 1.745517 3 9 0 -7.012477 -1.111385 -1.421984 4 8 0 -0.870879 0.268624 -1.268137 5 7 0 -2.116378 2.042200 0.709451 6 7 0 1.546303 -1.023603 0.239132 7 7 0 -1.807976 2.736011 -0.408252 8 7 0 -3.470223 3.763715 0.716446 9 7 0 8.641674 0.969530 -1.663923 10 6 0 -1.557701 -0.217215 -0.142853 11 6 0 -0.888938 -1.569576 0.262742 12 6 0 -1.426309 0.804080 1.011945 13 6 0 -3.036611 -0.461810 -0.473750 14 6 0 -0.805619 -2.526566 -0.929581 15 6 0 0.475066 -1.390090 0.874463 16 6 0 -3.968623 -0.892781 0.471570 17 6 0 -3.517897 -0.263996 -1.770259 18 6 0 2.648260 -0.974212 1.063732 19 6 0 -5.305125 -1.117977 0.185331 20 6 0 -4.850770 -0.476840 -2.109092 21 6 0 -3.108922 2.666775 1.363135 22 6 0 2.400800 -1.320533 2.369781 23 6 0 -5.723943 -0.900685 -1.119200 24 6 0 3.942810 -0.566295 0.498533 25 6 0 -2.650074 3.756350 -0.359988 26 6 0 5.123706 -0.597726 1.256079 27 6 0 4.007696 -0.131739 -0.833818 28 6 0 6.332108 -0.203682 0.705799 29 6 0 5.211374 0.264012 -1.395387 30 6 0 6.383512 0.231328 -0.627070 31 6 0 7.628230 0.638174 -1.199048 32 1 0 -1.532965 -2.012615 1.028651 33 1 0 -0.366514 1.026407 1.160733 34 1 0 -1.844485 0.412607 1.939192 35 1 0 -0.148431 -2.116436 -1.697667 36 1 0 -1.795879 -2.689942 -1.362424 37 1 0 -0.407195 -3.492165 -0.607319 38 1 0 -1.058943 1.225543 -1.330611 39 1 0 -2.811906 0.059099 -2.526914 40 1 0 -5.991246 -1.450697 0.954950 41 1 0 -5.211342 -0.319951 -3.119400 42 1 0 -3.524134 2.297215 2.290464 43 1 0 3.083842 -1.358021 3.206307 44 1 0 -2.663325 4.517488 -1.128064 45 1 0 5.106116 -0.939038 2.285861 46 1 0 3.095978 -0.108454 -1.420066 47 1 0 7.239295 -0.232890 1.299855 48 1 0 5.250630 0.599950 -2.426211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436904 0.000000 3 F 8.748960 4.678983 0.000000 4 O 4.617829 4.273519 6.296612 0.000000 5 N 5.082421 3.622697 6.201604 2.933888 0.000000 6 N 2.562503 5.332891 8.718929 3.128015 4.799540 7 N 5.939304 4.747278 6.551102 2.775888 1.351201 8 N 7.163232 4.982919 6.394297 4.786525 2.190105 9 N 9.353916 12.846964 15.793707 9.546548 11.068840 10 C 3.866016 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096782 6.367571 2.392257 3.840714 12 C 3.678910 2.965563 6.387353 2.407070 1.449359 13 C 5.018251 2.372638 4.138672 2.419706 2.918366 14 C 3.914633 4.098172 6.385161 2.816374 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228885 1.352935 3.591432 3.737841 3.478723 17 C 6.258852 3.616673 3.612679 2.746364 3.664937 18 C 2.538598 6.255693 9.976344 4.400749 5.650313 19 C 6.534260 2.334420 2.344899 4.868036 4.519904 20 C 7.402940 4.111410 2.355364 4.135512 4.665474 21 C 5.965237 3.824603 6.104844 4.205183 1.342587 22 C 1.712817 6.005685 10.150419 5.144292 5.871079 23 C 7.495347 3.591094 1.340295 4.994167 5.001906 24 C 3.980067 7.633725 11.135700 5.195172 6.600189 25 C 7.080884 5.382010 6.622178 4.019267 2.089699 26 C 4.705557 8.721247 12.438761 6.561804 7.725725 27 C 4.975188 8.063052 11.079253 4.914205 6.679219 28 C 6.080283 9.996461 13.543608 7.483483 8.741906 29 C 6.293189 9.425737 12.301014 6.083585 7.828681 30 C 6.768106 10.318738 13.486559 7.282757 8.792820 31 C 8.193123 11.708966 14.746557 8.507419 10.028511 32 H 2.769298 2.339076 6.069833 3.304185 4.108989 33 H 3.283206 3.894019 7.443749 2.593845 2.073045 34 H 3.416211 2.308909 6.350448 3.354936 2.059554 35 H 4.380740 4.956295 6.942712 2.528821 5.192426 36 H 4.784362 3.910985 5.450530 3.101230 5.175766 37 H 3.818528 4.604530 7.068347 3.846454 5.940066 38 H 5.212961 4.606489 6.396416 0.977224 2.438637 39 H 6.468248 4.493885 4.498411 2.322931 3.858822 40 H 6.935518 2.570878 2.609187 5.840919 5.222567 41 H 8.358550 5.195308 2.598399 4.755335 5.460646 42 H 5.871162 3.451588 6.129385 4.880429 2.132232 43 H 2.447697 6.815492 11.109345 6.189219 6.696124 44 H 8.014985 6.383936 7.119390 4.613603 3.130920 45 H 4.437184 8.693294 12.674309 7.057890 7.971027 46 H 4.904182 7.446013 10.158087 3.987634 6.027339 47 H 6.780323 10.852714 14.535926 8.521796 9.646410 48 H 7.116508 9.905048 12.422597 6.238892 8.135433 6 7 8 9 10 6 N 0.000000 7 N 5.079862 0.000000 8 N 6.950667 2.254814 0.000000 9 N 7.611734 10.672036 12.655896 0.000000 10 C 3.229708 2.975671 4.499327 10.380235 0.000000 11 C 2.495805 4.453419 5.942464 10.049461 1.562252 12 C 3.574085 2.427959 3.608926 10.418826 1.547212 13 C 4.671928 3.426353 4.411309 11.825717 1.535088 14 C 3.025942 5.382492 7.026888 10.100163 2.552973 15 C 1.298271 4.886957 6.492455 8.871568 2.557872 16 C 5.521371 4.314002 4.689491 12.924710 2.578071 17 C 5.500980 3.711999 4.733755 12.222441 2.548138 18 C 1.377212 5.982519 7.746251 6.865803 4.440608 19 C 6.852289 5.237902 5.242124 14.222892 3.868109 20 C 6.836348 4.740660 5.279382 13.577048 3.844191 21 C 6.045940 2.198878 1.323639 12.252357 3.604399 22 C 2.314734 6.472002 7.940530 7.775839 4.816676 23 C 7.397071 5.391271 5.495950 14.497082 4.333354 24 C 2.453501 6.693208 8.587755 5.395767 5.548770 25 C 6.388777 1.323839 1.353296 11.703426 4.126700 26 C 3.743443 7.869689 9.652408 4.833095 6.836885 27 C 2.829328 6.498241 8.573048 4.834835 5.608777 28 C 4.877907 8.726046 10.574784 3.510855 7.935331 29 C 4.214541 7.507096 9.595723 3.512382 6.900782 30 C 5.071859 8.568652 10.553620 2.592162 7.968596 31 C 6.466815 9.698879 11.688190 1.163175 9.285933 32 H 3.329170 4.968880 6.100527 10.939215 2.143943 33 H 2.951400 2.731716 4.162121 9.440836 2.159829 34 H 4.055902 3.303034 3.920211 11.101898 2.194045 35 H 2.795997 5.287998 7.172058 9.316130 2.830287 36 H 4.063477 5.509225 6.983897 11.064590 2.767392 37 H 3.259820 6.386860 7.986381 10.144218 3.502097 38 H 3.782864 1.921799 4.055494 9.709718 1.934187 39 H 5.274205 3.558436 4.967590 11.522072 2.707974 40 H 7.583498 6.073433 5.796769 15.061153 4.731064 41 H 7.578959 5.317154 5.866987 13.988825 4.713754 42 H 6.398838 3.228127 2.151990 12.861058 4.013758 43 H 3.358569 7.331849 8.682589 7.747653 5.836286 44 H 7.091818 2.103190 2.149762 11.860782 4.960893 45 H 4.107130 8.280634 9.906187 5.634146 7.129245 46 H 2.447842 5.758777 7.916652 5.654756 4.826990 47 H 5.844700 9.673940 11.445829 3.492344 8.914527 48 H 4.843761 7.645838 9.794845 3.495262 7.227368 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103981 1.395712 3.825843 4.489544 17 C 3.570583 3.640904 1.397033 3.630760 4.920000 18 C 3.675298 4.446023 5.911359 4.279296 2.220710 19 C 4.439892 4.407131 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172532 21 C 4.907735 2.534592 3.628694 6.126381 5.435248 22 C 3.914589 4.583063 6.195846 4.756198 2.439111 23 C 5.072914 5.090939 2.798387 5.183567 6.530078 24 C 4.940441 5.564976 7.047593 5.331955 3.584022 25 C 5.644013 3.477888 4.237361 6.572784 6.146236 26 C 6.171150 6.702787 8.342754 6.607149 4.731102 27 C 5.219851 5.814723 7.061221 5.377021 4.120819 28 C 7.362437 7.829581 9.446209 7.682278 5.978374 29 C 6.582192 7.081367 8.330995 6.648947 5.506441 30 C 7.544770 8.000483 9.446834 7.705913 6.308196 31 C 8.919257 9.322054 10.745922 9.012102 7.718877 32 H 1.094381 2.818763 2.631189 2.151243 2.107961 33 H 2.796148 1.093038 3.466373 4.145582 2.574814 34 H 2.766334 1.089913 2.829852 4.236489 3.124688 35 H 2.165782 4.183823 3.546455 1.090898 2.744482 36 H 2.172309 4.240565 2.700690 1.093005 3.442451 37 H 2.164586 4.703012 4.014314 1.093149 2.718967 38 H 3.221858 2.408351 2.737250 3.781973 3.749276 39 H 3.759331 3.872776 2.130098 3.641747 4.947090 40 H 5.150420 5.091749 3.427674 5.621359 6.467096 41 H 5.628821 5.714711 3.427687 5.392110 7.030745 42 H 5.099803 2.874880 3.935833 6.405301 5.620932 43 H 4.948970 5.461810 7.197635 5.796462 3.499176 44 H 6.491158 4.460857 5.035958 7.287603 6.982770 45 H 6.358558 6.879963 8.610877 6.914327 4.862316 46 H 4.565773 5.215216 6.215225 4.616308 3.711690 47 H 8.302440 8.732175 10.430355 8.657480 6.875672 48 H 7.044970 7.512929 8.580081 6.978047 6.136833 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643826 6.823299 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157797 2.425257 0.000000 21 C 3.768874 4.309854 6.818474 4.531542 4.997270 22 C 6.660009 7.299807 1.373659 8.012124 8.564893 23 C 2.368916 2.386607 8.652421 1.387237 1.386348 24 C 7.918212 7.803906 1.470273 9.269669 9.172501 25 C 4.903518 4.348007 7.244138 5.577252 5.081567 26 C 9.130878 9.162281 2.511288 10.496556 10.527543 27 C 8.118182 7.584785 2.481636 9.420189 8.956441 28 C 10.326411 10.156628 3.780551 11.684692 11.534947 29 C 9.439070 8.753256 3.761651 10.724054 10.114593 30 C 10.470784 9.979486 4.273669 11.794273 11.353722 31 C 11.816166 11.197157 5.702636 13.125252 12.561723 32 H 2.738028 3.851171 4.308382 3.967463 4.817869 33 H 4.139253 4.493003 3.619496 5.471716 5.749788 34 H 2.893080 4.125304 4.782725 4.170701 5.120300 35 H 4.560349 3.845791 4.092857 5.579794 4.996953 36 H 3.363649 3.002814 5.346058 4.145049 3.845478 37 H 4.539225 4.631411 4.297477 5.500435 5.576098 38 H 4.025095 2.908345 4.931040 5.081361 4.228722 39 H 3.351862 1.084131 6.616183 3.867548 2.149133 40 H 2.153121 3.866843 8.653319 1.083410 3.411368 41 H 3.842857 2.165887 8.927485 3.401013 1.084135 42 H 3.698922 4.800971 7.092641 4.389425 5.367629 43 H 7.578423 8.339428 2.219835 8.919568 9.591038 44 H 5.790824 4.899520 7.948312 6.361020 5.539913 45 H 9.254440 9.554129 2.745158 10.622532 10.893522 46 H 7.355409 6.624966 2.668190 8.612490 7.985066 47 H 11.257838 11.186767 4.656491 12.624897 12.563841 48 H 9.778548 8.835368 4.629256 11.008878 10.163578 21 22 23 24 25 21 C 0.000000 22 C 6.875246 0.000000 23 C 5.072188 8.852159 0.000000 24 C 7.805588 2.539338 9.806885 0.000000 25 C 2.089705 7.664053 5.631434 7.930223 0.000000 26 C 8.856895 3.029356 11.108790 1.403345 9.055457 27 C 7.956415 3.776029 9.766141 1.402929 7.724484 28 C 9.889624 4.412638 12.213305 2.425529 9.874074 29 C 9.089007 4.958488 11.000635 2.426025 8.664343 30 C 9.999932 5.220286 12.170215 2.803607 9.700659 31 C 11.223477 6.625639 13.440795 4.232593 10.773605 32 H 4.948961 4.213326 4.838796 5.688319 6.037981 33 H 3.201964 3.824651 6.133011 4.641712 3.870378 34 H 2.648003 4.605608 5.111623 6.043718 4.137127 35 H 6.404071 4.865816 5.735766 4.895353 6.522056 36 H 6.152006 5.780722 4.323227 6.395748 6.579454 37 H 7.008178 4.632920 5.936801 5.357813 7.591617 38 H 3.679108 5.669676 5.131059 5.619074 3.143055 39 H 4.692619 7.283770 3.373841 7.427694 4.288523 40 H 5.042617 8.511470 2.162420 9.983784 6.325017 41 H 5.782198 9.438060 2.144950 9.846249 5.548935 42 H 1.081164 6.942567 5.166385 8.195484 3.149278 43 H 7.612266 1.080614 9.823250 2.949016 8.470717 44 H 3.135245 8.483087 6.222865 8.493037 1.081409 45 H 9.018878 2.733371 11.352801 2.164892 9.444875 46 H 7.344991 4.039226 8.860540 2.146571 7.005540 47 H 10.746984 5.073336 13.203913 3.408825 10.792068 48 H 9.408136 5.900112 11.153539 3.409494 8.755184 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719466 2.452977 2.453515 1.428987 32 H 6.809177 6.140473 8.076871 7.519648 8.393289 33 H 5.726204 4.945023 6.825806 6.182866 7.027891 34 H 7.074114 6.498763 8.292029 7.805552 8.620818 35 H 6.231093 4.686005 7.171657 5.872428 7.023137 36 H 7.688600 6.364378 8.747754 7.604507 8.716479 37 H 6.514667 5.552929 7.612923 6.804280 7.744578 38 H 6.945532 5.268761 7.798544 6.343943 7.541457 39 H 8.815689 7.029221 9.702189 8.105267 9.391208 40 H 11.151698 10.242957 12.388792 11.574239 12.588353 41 H 11.226539 9.499997 12.161287 10.580465 11.872500 42 H 9.178004 8.508197 10.291315 9.696830 10.532870 43 H 2.922752 4.322023 4.258670 5.322872 5.301758 44 H 9.617037 8.136609 10.323290 8.954016 10.023344 45 H 1.085013 3.404505 2.130822 3.874273 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873762 1.084778 3.409356 2.158913 48 H 3.874248 2.148481 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793713 0.000000 33 H 8.344772 3.257869 0.000000 34 H 9.981571 2.609183 1.779648 0.000000 35 H 8.265165 3.059497 4.253878 4.743353 0.000000 36 H 9.995843 2.499026 4.713880 4.530876 1.776339 37 H 9.054164 2.476454 4.852335 4.878295 1.774386 38 H 8.708001 4.034412 2.593436 3.459704 3.483186 39 H 10.540160 4.309261 4.529279 4.583337 3.537612 40 H 13.946082 4.494157 6.149471 4.651479 6.451206 41 H 13.017693 5.796714 6.603376 6.120598 5.557135 42 H 11.802725 4.912389 3.586336 2.548796 6.839655 43 H 6.636521 5.146415 4.666350 5.387867 5.922140 44 H 10.998646 6.969316 4.764617 5.189278 7.117449 45 H 4.581839 6.841823 5.922716 7.089286 6.698135 46 H 4.598653 5.572177 4.465119 5.997024 3.825604 47 H 2.674798 8.955083 7.710611 9.129100 8.192153 48 H 2.675887 8.048523 6.678349 8.332616 6.087642 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984358 4.817125 0.000000 39 H 3.153660 4.698824 2.421696 0.000000 40 H 4.950460 6.147349 6.059180 4.950865 0.000000 41 H 4.513226 6.281187 4.778151 2.500402 4.299670 42 H 6.418894 7.185359 4.509749 5.359437 4.681569 43 H 6.816083 5.593358 6.664915 8.344932 9.350637 44 H 7.263224 8.337615 3.667692 4.675050 7.143755 45 H 8.000824 6.729453 7.468081 9.319557 11.188590 46 H 5.531516 4.937841 4.364736 6.013009 9.487885 47 H 9.734434 8.528129 8.826502 10.758999 13.290945 48 H 7.849096 7.215591 6.434471 8.081283 11.917095 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483426 7.606896 0.000000 44 H 5.818816 4.166165 9.291840 0.000000 45 H 11.664049 9.217080 2.261053 10.089240 0.000000 46 H 8.481982 7.961229 4.792170 7.392846 4.297024 47 H 13.211954 11.101087 4.708318 11.248234 2.453834 48 H 10.525187 10.105653 6.344594 8.925411 4.959132 46 47 48 46 H 0.000000 47 H 4.957876 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740325 0.0625454 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5799279835 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 3158. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 3084 369. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 2064. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 3388 2818. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 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 0.000000460 -0.000002427 -0.000001640 2 9 0.000000325 -0.000001747 -0.000000342 3 9 -0.000000214 0.000001075 0.000000223 4 8 -0.000000164 0.000001098 0.000000452 5 7 -0.000000055 -0.000000695 0.000002364 6 7 0.000000004 -0.000000266 -0.000001150 7 7 -0.000000009 0.000000282 0.000002907 8 7 -0.000000034 -0.000000903 0.000004273 9 7 -0.000000387 0.000001765 -0.000000429 10 6 -0.000000048 0.000000029 0.000000162 11 6 0.000000070 -0.000000309 -0.000001216 12 6 0.000000144 -0.000001046 0.000001075 13 6 -0.000000101 0.000000325 0.000000083 14 6 -0.000000077 0.000000802 -0.000002169 15 6 0.000000283 -0.000000718 -0.000001252 16 6 0.000000107 -0.000000555 -0.000000072 17 6 -0.000000256 0.000001506 0.000000476 18 6 0.000000085 -0.000000909 -0.000001311 19 6 0.000000108 -0.000000364 -0.000000012 20 6 -0.000000327 0.000001796 0.000000447 21 6 0.000000153 -0.000001290 0.000003030 22 6 0.000000420 -0.000002154 -0.000001460 23 6 -0.000000170 0.000000861 0.000000182 24 6 0.000000155 -0.000000351 -0.000001052 25 6 -0.000000225 0.000000208 0.000004032 26 6 0.000000352 -0.000000996 -0.000001305 27 6 -0.000000110 0.000000912 -0.000000893 28 6 0.000000061 -0.000000469 -0.000001184 29 6 -0.000000163 0.000001411 -0.000000498 30 6 -0.000000106 0.000000783 -0.000000804 31 6 -0.000000229 0.000001304 -0.000000612 32 1 0.000000268 -0.000001014 -0.000001511 33 1 0.000000185 -0.000001114 0.000001091 34 1 0.000000305 -0.000001850 0.000000769 35 1 -0.000000225 0.000001545 -0.000001845 36 1 -0.000000128 0.000001195 -0.000002096 37 1 -0.000000005 0.000000540 -0.000003084 38 1 -0.000000283 0.000001237 0.000001348 39 1 -0.000000422 0.000002241 0.000000610 40 1 0.000000200 -0.000001093 -0.000000248 41 1 -0.000000523 0.000002713 0.000000642 42 1 0.000000352 -0.000002190 0.000002724 43 1 0.000000606 -0.000002900 -0.000001670 44 1 -0.000000330 0.000000949 0.000004715 45 1 0.000000412 -0.000001976 -0.000001628 46 1 -0.000000239 0.000001379 -0.000000539 47 1 0.000000216 -0.000001000 -0.000001333 48 1 -0.000000441 0.000002379 -0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004715 RMS 0.000001282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000177 RMS 0.000000035 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= 4.64D-11 DEPred=-9.06D-12 R=-5.12D+00 Trust test=-5.12D+00 RLast= 1.25D-04 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 0 ITU= -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 0 ITU= -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 0 ITU= -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 269 268 267 266 265 264 263 262 261 260 RFO step: Lambda=-1.60541072D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. DIIS inversion failure, remove point 2. Use linear search instead of GDIIS. RFO step: Lambda= 0.00000000D+00 EMin= 9.06825941D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00004898 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 0.00000 0.00000 -0.00000 -0.00000 3.30870 R2 3.23675 0.00000 0.00000 -0.00000 -0.00000 3.23675 R3 2.55668 0.00000 0.00000 -0.00000 -0.00000 2.55668 R4 2.53279 0.00000 0.00000 -0.00000 -0.00000 2.53279 R5 2.65507 0.00000 0.00000 0.00000 0.00000 2.65507 R6 1.84669 0.00000 0.00000 0.00000 0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 0.00000 0.00000 -0.00000 -0.00000 2.73889 R9 2.53712 -0.00000 0.00000 0.00000 0.00000 2.53712 R10 2.45338 -0.00000 0.00000 -0.00000 -0.00000 2.45338 R11 2.60255 -0.00000 0.00000 0.00000 0.00000 2.60255 R12 2.50169 0.00000 0.00000 0.00000 0.00000 2.50169 R13 2.50132 -0.00000 0.00000 -0.00000 -0.00000 2.50132 R14 2.55736 0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 -0.00000 0.00000 -0.00000 -0.00000 2.19808 R16 2.95223 0.00000 0.00000 0.00000 0.00000 2.95223 R17 2.92381 0.00000 0.00000 0.00000 0.00000 2.92381 R18 2.90090 -0.00000 0.00000 -0.00000 -0.00000 2.90089 R19 2.89345 0.00000 0.00000 0.00000 0.00000 2.89345 R20 2.84523 -0.00000 0.00000 0.00000 0.00000 2.84523 R21 2.06808 -0.00000 0.00000 -0.00000 -0.00000 2.06808 R22 2.06554 0.00000 0.00000 0.00000 0.00000 2.06554 R23 2.05964 -0.00000 0.00000 -0.00000 -0.00000 2.05964 R24 2.63751 -0.00000 0.00000 0.00000 0.00000 2.63751 R25 2.64001 -0.00000 0.00000 -0.00000 -0.00000 2.64001 R26 2.06150 -0.00000 0.00000 -0.00000 -0.00000 2.06150 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 2.61772 -0.00000 0.00000 -0.00000 -0.00000 2.61772 R30 2.62982 0.00000 0.00000 0.00000 0.00000 2.62982 R31 2.04871 0.00000 0.00000 0.00000 0.00000 2.04871 R32 2.59584 0.00000 0.00000 0.00000 0.00000 2.59584 R33 2.77841 0.00000 0.00000 0.00000 0.00000 2.77841 R34 2.62150 0.00000 0.00000 0.00000 0.00000 2.62150 R35 2.04735 0.00000 0.00000 0.00000 0.00000 2.04735 R36 2.61982 0.00000 0.00000 -0.00000 -0.00000 2.61982 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 2.04207 0.00000 0.00000 -0.00000 -0.00000 2.04206 R40 2.65194 0.00000 0.00000 0.00000 0.00000 2.65194 R41 2.65115 0.00000 0.00000 0.00000 0.00000 2.65115 R42 2.04357 0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 -0.00000 0.00000 -0.00000 -0.00000 2.61733 R44 2.05038 0.00000 0.00000 0.00000 0.00000 2.05038 R45 2.61904 -0.00000 0.00000 -0.00000 -0.00000 2.61904 R46 2.04881 0.00000 0.00000 -0.00000 -0.00000 2.04881 R47 2.65129 -0.00000 0.00000 0.00000 0.00000 2.65129 R48 2.04993 0.00000 0.00000 0.00000 0.00000 2.04993 R49 2.64918 -0.00000 0.00000 -0.00000 -0.00000 2.64918 R50 2.05015 0.00000 0.00000 0.00000 0.00000 2.05015 R51 2.70039 -0.00000 0.00000 -0.00000 -0.00000 2.70039 A1 1.56244 -0.00000 0.00000 -0.00000 -0.00000 1.56244 A2 1.87102 0.00000 0.00000 0.00000 0.00000 1.87102 A3 2.09741 0.00000 0.00000 0.00000 0.00000 2.09741 A4 1.90987 0.00000 0.00000 0.00000 0.00000 1.90987 A5 2.27545 -0.00000 0.00000 -0.00000 -0.00000 2.27545 A6 1.95771 -0.00000 0.00000 0.00000 0.00000 1.95771 A7 1.79304 -0.00000 0.00000 -0.00000 -0.00000 1.79304 A8 1.79126 -0.00000 0.00000 -0.00000 -0.00000 1.79126 A9 1.87340 0.00000 0.00000 -0.00000 -0.00000 1.87340 A10 1.90500 0.00000 0.00000 -0.00000 -0.00000 1.90500 A11 1.93201 -0.00000 0.00000 0.00000 0.00000 1.93201 A12 1.91907 -0.00000 0.00000 -0.00000 -0.00000 1.91907 A13 1.90757 0.00000 0.00000 0.00000 0.00000 1.90757 A14 1.92610 0.00000 0.00000 0.00000 0.00000 1.92610 A15 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A16 1.97153 -0.00000 0.00000 0.00000 0.00000 1.97153 A17 1.85482 -0.00000 0.00000 -0.00000 -0.00000 1.85482 A18 1.91941 0.00000 0.00000 0.00000 0.00000 1.91941 A19 1.90073 -0.00000 0.00000 0.00000 0.00000 1.90073 A20 1.87239 -0.00000 0.00000 -0.00000 -0.00000 1.87239 A21 1.94730 0.00000 0.00000 -0.00000 -0.00000 1.94730 A22 1.89261 -0.00000 0.00000 0.00000 0.00000 1.89261 A23 1.87728 -0.00000 0.00000 -0.00000 -0.00000 1.87728 A24 1.89463 -0.00000 0.00000 -0.00000 -0.00000 1.89463 A25 1.94476 -0.00000 0.00000 0.00000 0.00000 1.94476 A26 1.90632 0.00000 0.00000 0.00000 0.00000 1.90632 A27 2.14902 -0.00000 0.00000 -0.00000 -0.00000 2.14902 A28 2.10526 -0.00000 0.00000 0.00000 0.00000 2.10526 A29 2.02889 0.00000 0.00000 0.00000 0.00000 2.02889 A30 1.92419 0.00000 0.00000 0.00000 0.00000 1.92419 A31 1.93104 -0.00000 0.00000 -0.00000 -0.00000 1.93104 A32 1.92022 -0.00000 0.00000 -0.00000 -0.00000 1.92022 A33 1.89987 0.00000 0.00000 -0.00000 -0.00000 1.89987 A34 1.89662 0.00000 0.00000 0.00000 0.00000 1.89662 A35 1.89117 0.00000 0.00000 0.00000 0.00000 1.89117 A36 1.98154 0.00000 0.00000 0.00000 0.00000 1.98154 A37 2.10889 -0.00000 0.00000 -0.00000 -0.00000 2.10889 A38 2.19240 -0.00000 0.00000 0.00000 0.00000 2.19240 A39 2.08301 0.00000 0.00000 0.00000 0.00000 2.08301 A40 2.04159 -0.00000 0.00000 0.00000 0.00000 2.04159 A41 2.15858 -0.00000 0.00000 -0.00000 -0.00000 2.15858 A42 2.13443 -0.00000 0.00000 -0.00000 -0.00000 2.13443 A43 2.05508 -0.00000 0.00000 0.00000 0.00000 2.05508 A44 2.09365 0.00000 0.00000 0.00000 0.00000 2.09365 A45 1.99994 0.00000 0.00000 -0.00000 -0.00000 1.99994 A46 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A47 2.20689 -0.00000 0.00000 0.00000 0.00000 2.20689 A48 2.04895 -0.00000 0.00000 -0.00000 -0.00000 2.04895 A49 2.11082 0.00000 0.00000 0.00000 0.00000 2.11082 A50 2.12342 0.00000 0.00000 0.00000 0.00000 2.12342 A51 2.06707 -0.00000 0.00000 -0.00000 -0.00000 2.06707 A52 2.12152 0.00000 0.00000 0.00000 0.00000 2.12152 A53 2.09459 0.00000 0.00000 -0.00000 -0.00000 2.09459 A54 1.92777 0.00000 0.00000 0.00000 0.00000 1.92778 A55 2.14421 -0.00000 0.00000 0.00000 0.00000 2.14421 A56 2.21117 -0.00000 0.00000 -0.00000 -0.00000 2.21117 A57 1.92311 -0.00000 0.00000 0.00000 0.00000 1.92311 A58 2.10656 0.00000 0.00000 -0.00000 -0.00000 2.10656 A59 2.25351 0.00000 0.00000 0.00000 0.00000 2.25351 A60 2.06925 0.00000 0.00000 -0.00000 -0.00000 2.06925 A61 2.08549 -0.00000 0.00000 -0.00000 -0.00000 2.08549 A62 2.12845 -0.00000 0.00000 0.00000 0.00000 2.12845 A63 2.12608 -0.00000 0.00000 0.00000 0.00000 2.12608 A64 2.08488 0.00000 0.00000 -0.00000 -0.00000 2.08488 A65 2.07222 -0.00000 0.00000 -0.00000 -0.00000 2.07222 A66 2.00280 0.00000 0.00000 0.00000 0.00000 2.00281 A67 2.12278 -0.00000 0.00000 -0.00000 -0.00000 2.12278 A68 2.15759 -0.00000 0.00000 -0.00000 -0.00000 2.15759 A69 2.10986 -0.00000 0.00000 0.00000 0.00000 2.10986 A70 2.10104 0.00000 0.00000 0.00000 0.00000 2.10104 A71 2.07227 0.00000 0.00000 -0.00000 -0.00000 2.07227 A72 2.10997 -0.00000 0.00000 0.00000 0.00000 2.10997 A73 2.07292 0.00000 0.00000 -0.00000 -0.00000 2.07292 A74 2.10030 0.00000 0.00000 0.00000 0.00000 2.10030 A75 2.09165 0.00000 0.00000 0.00000 0.00000 2.09165 A76 2.09948 -0.00000 0.00000 -0.00000 -0.00000 2.09948 A77 2.09204 0.00000 0.00000 0.00000 0.00000 2.09204 A78 2.09144 0.00000 0.00000 0.00000 0.00000 2.09144 A79 2.10000 -0.00000 0.00000 -0.00000 -0.00000 2.10000 A80 2.09175 0.00000 0.00000 0.00000 0.00000 2.09175 A81 2.09123 0.00000 0.00000 -0.00000 -0.00000 2.09123 A82 2.09491 -0.00000 0.00000 0.00000 0.00000 2.09491 A83 2.09704 -0.00000 0.00000 0.00000 0.00000 2.09704 A84 3.14099 -0.00000 0.00000 -0.00000 -0.00000 3.14099 A85 3.14122 -0.00000 0.00000 -0.00000 -0.00000 3.14122 D1 0.00660 0.00000 0.00000 0.00000 0.00000 0.00660 D2 3.12111 0.00000 0.00000 0.00000 0.00000 3.12111 D3 -0.00426 -0.00000 0.00000 -0.00000 -0.00000 -0.00426 D4 3.13342 -0.00000 0.00000 0.00001 0.00001 3.13343 D5 -2.79782 0.00000 0.00000 -0.00001 -0.00001 -2.79782 D6 -0.71853 -0.00000 0.00000 -0.00001 -0.00001 -0.71853 D7 1.40478 -0.00000 0.00000 -0.00001 -0.00001 1.40478 D8 3.11190 -0.00000 0.00000 -0.00000 -0.00000 3.11190 D9 -0.00046 -0.00000 0.00000 -0.00000 -0.00000 -0.00046 D10 -0.98591 -0.00000 0.00000 0.00000 0.00000 -0.98591 D11 1.09985 0.00000 0.00000 0.00000 0.00000 1.09985 D12 -3.12375 -0.00000 0.00000 0.00000 0.00000 -3.12375 D13 2.11949 -0.00000 0.00000 -0.00000 -0.00000 2.11949 D14 -2.07793 0.00000 0.00000 -0.00000 -0.00000 -2.07793 D15 -0.01835 -0.00000 0.00000 -0.00000 -0.00000 -0.01835 D16 -0.00461 0.00000 0.00000 0.00000 0.00000 -0.00461 D17 -3.13929 0.00000 0.00000 0.00000 0.00000 -3.13929 D18 -3.11303 0.00000 0.00000 0.00000 0.00000 -3.11303 D19 0.03548 0.00000 0.00000 0.00000 0.00000 0.03548 D20 -0.00695 -0.00000 0.00000 -0.00000 -0.00000 -0.00696 D21 -3.11994 -0.00000 0.00000 -0.00000 -0.00000 -3.11994 D22 0.00362 0.00000 0.00000 0.00000 0.00000 0.00362 D23 -3.13421 0.00000 0.00000 -0.00000 -0.00000 -3.13421 D24 0.00544 0.00000 0.00000 0.00000 0.00000 0.00544 D25 -3.14101 0.00000 0.00000 -0.00000 -0.00000 -3.14101 D26 0.00736 -0.00000 0.00000 -0.00000 -0.00000 0.00736 D27 -3.14147 -0.00000 0.00000 -0.00000 -0.00000 -3.14147 D28 -0.00812 -0.00000 0.00000 -0.00000 -0.00000 -0.00812 D29 3.13844 0.00000 0.00000 0.00000 0.00000 3.13844 D30 -0.91568 -0.00000 0.00000 -0.00000 -0.00000 -0.91568 D31 1.25266 0.00000 0.00000 -0.00000 -0.00000 1.25266 D32 -2.98202 -0.00000 0.00000 -0.00000 -0.00000 -2.98203 D33 -2.98591 -0.00000 0.00000 -0.00000 -0.00000 -2.98591 D34 -0.81757 -0.00000 0.00000 0.00000 0.00000 -0.81757 D35 1.23094 -0.00000 0.00000 -0.00000 -0.00000 1.23094 D36 1.18052 -0.00000 0.00000 -0.00000 -0.00000 1.18052 D37 -2.93432 0.00000 0.00000 0.00000 0.00000 -2.93432 D38 -0.88582 -0.00000 0.00000 -0.00000 -0.00000 -0.88582 D39 1.16051 0.00000 0.00000 0.00000 0.00000 1.16052 D40 -0.92406 -0.00000 0.00000 0.00000 0.00000 -0.92405 D41 -3.02402 0.00000 0.00000 0.00000 0.00000 -3.02402 D42 -3.07199 0.00000 0.00000 0.00000 0.00000 -3.07199 D43 1.12663 -0.00000 0.00000 0.00000 0.00000 1.12663 D44 -0.97334 0.00000 0.00000 0.00000 0.00000 -0.97334 D45 -0.96637 0.00000 0.00000 0.00000 0.00000 -0.96637 D46 -3.05094 -0.00000 0.00000 0.00000 0.00000 -3.05094 D47 1.13228 0.00000 0.00000 0.00000 0.00000 1.13228 D48 -3.09425 -0.00000 0.00000 0.00000 0.00000 -3.09425 D49 0.05352 -0.00000 0.00000 0.00000 0.00000 0.05352 D50 1.12909 -0.00000 0.00000 0.00000 0.00000 1.12909 D51 -2.00633 -0.00000 0.00000 0.00000 0.00000 -2.00633 D52 -0.98340 0.00000 0.00000 0.00000 0.00000 -0.98340 D53 2.16436 0.00000 0.00000 0.00000 0.00000 2.16437 D54 1.12674 -0.00000 0.00000 0.00000 0.00000 1.12674 D55 -0.97580 -0.00000 0.00000 0.00000 0.00000 -0.97579 D56 -3.06491 -0.00000 0.00000 0.00000 0.00000 -3.06491 D57 -1.07080 0.00000 0.00000 0.00000 0.00000 -1.07080 D58 3.10985 0.00000 0.00000 0.00000 0.00000 3.10985 D59 1.02073 0.00000 0.00000 0.00000 0.00000 1.02073 D60 -3.11796 0.00000 0.00000 0.00000 0.00000 -3.11795 D61 1.06270 0.00000 0.00000 0.00000 0.00000 1.06270 D62 -1.02642 0.00000 0.00000 0.00000 0.00000 -1.02642 D63 1.93530 -0.00000 0.00000 -0.00001 -0.00001 1.93529 D64 -1.23683 -0.00000 0.00000 -0.00001 -0.00001 -1.23684 D65 -2.16756 -0.00000 0.00000 -0.00001 -0.00001 -2.16756 D66 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0.00000 0.00000 0.00000 0.00000 -0.00831 D85 0.00141 0.00000 0.00000 -0.00000 -0.00000 0.00141 D86 -3.13584 -0.00000 0.00000 -0.00001 -0.00001 -3.13585 D87 3.13892 0.00000 0.00000 0.00000 0.00000 3.13892 D88 0.00166 -0.00000 0.00000 -0.00000 -0.00000 0.00166 D89 -3.05095 -0.00000 0.00000 -0.00008 -0.00008 -3.05103 D90 0.09124 -0.00000 0.00000 -0.00008 -0.00008 0.09117 D91 0.09489 -0.00000 0.00000 -0.00008 -0.00008 0.09481 D92 -3.04610 -0.00000 0.00000 -0.00008 -0.00008 -3.04618 D93 -3.14155 -0.00000 0.00000 -0.00000 -0.00000 -3.14155 D94 0.00174 0.00000 0.00000 0.00000 0.00000 0.00174 D95 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 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 -0.00243 0.00000 0.00000 0.00000 0.00000 -0.00243 D99 -0.00186 0.00000 0.00000 0.00000 0.00000 -0.00186 D100 3.13802 0.00000 0.00000 -0.00000 -0.00000 3.13802 D101 -3.13678 -0.00000 0.00000 -0.00000 -0.00000 -3.13679 D102 0.01185 -0.00000 0.00000 -0.00001 -0.00001 0.01184 D103 0.00421 0.00000 0.00000 -0.00000 -0.00000 0.00421 D104 -3.13034 -0.00000 0.00000 -0.00001 -0.00001 -3.13035 D105 3.13762 0.00000 0.00000 0.00000 0.00000 3.13763 D106 -0.00199 0.00000 0.00000 0.00000 0.00000 -0.00198 D107 -0.00339 0.00000 0.00000 0.00000 0.00000 -0.00338 D108 3.14019 -0.00000 0.00000 0.00000 0.00000 3.14019 D109 -0.00217 -0.00000 0.00000 0.00000 0.00000 -0.00217 D110 -3.14042 -0.00000 0.00000 -0.00000 -0.00000 -3.14042 D111 3.13250 -0.00000 0.00000 0.00001 0.00001 3.13250 D112 -0.00575 0.00000 0.00000 0.00000 0.00000 -0.00575 D113 0.00053 -0.00000 0.00000 -0.00000 -0.00000 0.00053 D114 -3.13988 -0.00000 0.00000 -0.00000 -0.00000 -3.13988 D115 3.14011 0.00000 0.00000 -0.00000 -0.00000 3.14011 D116 -0.00030 0.00000 0.00000 -0.00000 -0.00000 -0.00030 D117 -0.00076 0.00000 0.00000 0.00000 0.00000 -0.00076 D118 -3.14107 0.00000 0.00000 -0.00000 -0.00000 -3.14107 D119 3.13750 0.00000 0.00000 0.00000 0.00000 3.13751 D120 -0.00281 0.00000 0.00000 0.00000 0.00000 -0.00280 D121 0.00157 0.00000 0.00000 -0.00000 -0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 -0.00000 -3.14130 D123 -3.14119 0.00000 0.00000 -0.00000 -0.00000 -3.14119 D124 -0.00088 -0.00000 0.00000 0.00000 0.00000 -0.00088 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000326 0.000006 NO RMS Displacement 0.000049 0.000004 NO Predicted change in Energy=-1.459147D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572117 2 9 0 -3.568667 -1.110803 1.745509 3 9 0 -7.012475 -1.111378 -1.421993 4 8 0 -0.870879 0.268643 -1.268132 5 7 0 -2.116387 2.042196 0.709474 6 7 0 1.546306 -1.023601 0.239125 7 7 0 -1.807991 2.736019 -0.408223 8 7 0 -3.470244 3.763702 0.716486 9 7 0 8.641688 0.969494 -1.663931 10 6 0 -1.557701 -0.217208 -0.142853 11 6 0 -0.888935 -1.569571 0.262730 12 6 0 -1.426312 0.804076 1.011954 13 6 0 -3.036610 -0.461803 -0.473753 14 6 0 -0.805614 -2.526550 -0.929602 15 6 0 0.475068 -1.390088 0.874453 16 6 0 -3.968622 -0.892784 0.471564 17 6 0 -3.517897 -0.263979 -1.770261 18 6 0 2.648262 -0.974209 1.063727 19 6 0 -5.305124 -1.117979 0.185323 20 6 0 -4.850770 -0.476822 -2.109095 21 6 0 -3.108935 2.666759 1.363164 22 6 0 2.400799 -1.320534 2.369775 23 6 0 -5.723942 -0.900677 -1.119207 24 6 0 3.942814 -0.566295 0.498530 25 6 0 -2.650095 3.756352 -0.359949 26 6 0 5.123693 -0.597641 1.256105 27 6 0 4.007718 -0.131830 -0.833851 28 6 0 6.332098 -0.203606 0.705823 29 6 0 5.211399 0.263912 -1.395421 30 6 0 6.383521 0.231310 -0.627076 31 6 0 7.628241 0.638146 -1.199055 32 1 0 -1.532961 -2.012619 1.028634 33 1 0 -0.366518 1.026407 1.160744 34 1 0 -1.844485 0.412593 1.939199 35 1 0 -0.148426 -2.116413 -1.697684 36 1 0 -1.795874 -2.689923 -1.362447 37 1 0 -0.407190 -3.492151 -0.607349 38 1 0 -1.058950 1.225561 -1.330600 39 1 0 -2.811906 0.059123 -2.526912 40 1 0 -5.991244 -1.450708 0.954938 41 1 0 -5.211341 -0.319926 -3.119402 42 1 0 -3.524143 2.297189 2.290491 43 1 0 3.083840 -1.358030 3.206301 44 1 0 -2.663352 4.517496 -1.128018 45 1 0 5.106090 -0.938873 2.285913 46 1 0 3.096013 -0.108607 -1.420120 47 1 0 7.239272 -0.232748 1.299903 48 1 0 5.250669 0.599778 -2.426268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082412 3.622692 6.201601 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128019 4.799548 7 N 5.939298 4.747272 6.551095 2.775890 1.351201 8 N 7.163222 4.982908 6.394286 4.786527 2.190105 9 N 9.353918 12.846972 15.793713 9.546559 11.068872 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678901 2.965561 6.387353 2.407070 1.449358 13 C 5.018247 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228881 1.352935 3.591432 3.737841 3.478719 17 C 6.258849 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400750 5.650316 19 C 6.534257 2.334420 2.344899 4.868036 4.519899 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965226 3.824594 6.104837 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144290 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633727 11.135702 5.195176 6.600200 25 C 7.080876 5.382001 6.622166 4.019269 2.089699 26 C 4.705557 8.721238 12.438758 6.561792 7.725691 27 C 4.975190 8.063070 11.079263 4.914234 6.679289 28 C 6.080284 9.996455 13.543606 7.483475 8.741884 29 C 6.293191 9.425754 12.301025 6.083612 7.828750 30 C 6.768108 10.318744 13.486564 7.282766 8.792845 31 C 8.193124 11.708973 14.746562 8.507429 10.028540 32 H 2.769297 2.339077 6.069833 3.304185 4.108987 33 H 3.283199 3.894018 7.443748 2.593843 2.073045 34 H 3.416199 2.308908 6.350450 3.354937 2.059554 35 H 4.380743 4.956297 6.942713 2.528822 5.192428 36 H 4.784365 3.910986 5.450530 3.101229 5.175765 37 H 3.818535 4.604531 7.068346 3.846455 5.940066 38 H 5.212958 4.606488 6.396412 0.977224 2.438641 39 H 6.468245 4.493885 4.498411 2.322931 3.858824 40 H 6.935515 2.570878 2.609187 5.840919 5.222561 41 H 8.358547 5.195308 2.598399 4.755336 5.460646 42 H 5.871149 3.451579 6.129382 4.880430 2.132232 43 H 2.447696 6.815489 11.109343 6.189218 6.696122 44 H 8.014978 6.383926 7.119375 4.613605 3.130920 45 H 4.437185 8.693274 12.674302 7.057867 7.970954 46 H 4.904185 7.446044 10.158104 3.987688 6.027457 47 H 6.780323 10.852700 14.535920 8.521781 9.646363 48 H 7.116510 9.905074 12.422613 6.238933 8.135537 6 7 8 9 10 6 N 0.000000 7 N 5.079873 0.000000 8 N 6.950677 2.254814 0.000000 9 N 7.611734 10.672075 12.655942 0.000000 10 C 3.229712 2.975671 4.499326 10.380245 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574091 2.427959 3.608926 10.418846 1.547212 13 C 4.671930 3.426350 4.411304 11.825726 1.535088 14 C 3.025939 5.382493 7.026886 10.100152 2.552973 15 C 1.298271 4.886959 6.492456 8.871567 2.557872 16 C 5.521374 4.313996 4.689480 12.924718 2.578070 17 C 5.500982 3.711996 4.733751 12.222449 2.548138 18 C 1.377212 5.982526 7.746256 6.865803 4.440609 19 C 6.852291 5.237895 5.242111 14.222899 3.868109 20 C 6.836350 4.740656 5.279375 13.577055 3.844191 21 C 6.045948 2.198878 1.323639 12.252394 3.604398 22 C 2.314734 6.472001 7.940526 7.775841 4.816674 23 C 7.397072 5.391265 5.495940 14.497089 4.333354 24 C 2.453501 6.693223 8.587771 5.395767 5.548774 25 C 6.388789 1.323839 1.353296 11.703475 4.126699 26 C 3.743446 7.869658 9.652371 4.833095 6.836874 27 C 2.829325 6.498322 8.573134 4.834834 5.608802 28 C 4.877910 8.726027 10.574760 3.510855 7.935324 29 C 4.214538 7.507177 9.595812 3.512382 6.900806 30 C 5.071859 8.568683 10.553655 2.592161 7.968604 31 C 6.466815 9.698915 11.688232 1.163175 9.285943 32 H 3.329169 4.968880 6.100523 10.939213 2.143943 33 H 2.951408 2.731716 4.162123 9.440858 2.159829 34 H 4.055905 3.303033 3.920210 11.101914 2.194046 35 H 2.795994 5.288001 7.172059 9.316118 2.830288 36 H 4.063475 5.509223 6.983893 11.064579 2.767391 37 H 3.259817 6.386862 7.986379 10.144202 3.502097 38 H 3.782873 1.921803 4.055497 9.709740 1.934187 39 H 5.274207 3.558436 4.967589 11.522080 2.707975 40 H 7.583499 6.073426 5.796755 15.061160 4.731064 41 H 7.578961 5.317150 5.866981 13.988832 4.713754 42 H 6.398843 3.228127 2.151989 12.861091 4.013757 43 H 3.358569 7.331850 8.682588 7.747658 5.836284 44 H 7.091831 2.103190 2.149761 11.860837 4.960891 45 H 4.107137 8.280562 9.906100 5.634144 7.129222 46 H 2.447835 5.758914 7.916792 5.654755 4.827034 47 H 5.844703 9.673894 11.445773 3.492344 8.914512 48 H 4.843757 7.645960 9.794980 3.495262 7.227403 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628691 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564983 7.047596 5.331953 3.584022 25 C 5.644013 3.477887 4.237356 6.572783 6.146238 26 C 6.171154 6.702760 8.342746 6.607169 4.731104 27 C 5.219847 5.814774 7.061240 5.376990 4.120817 28 C 7.362439 7.829564 9.446204 7.682292 5.978376 29 C 6.582188 7.081415 8.331014 6.648918 5.506440 30 C 7.544770 8.000499 9.446840 7.705905 6.308196 31 C 8.919256 9.322072 10.745930 9.012093 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221859 2.408354 2.737248 3.781973 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091748 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405299 5.620930 43 H 4.948970 5.461806 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035952 7.287603 6.982773 45 H 6.358567 6.879907 8.610860 6.914368 4.862322 46 H 4.565765 5.215304 6.215258 4.616248 3.711686 47 H 8.302444 8.732140 10.430344 8.657506 6.875674 48 H 7.044964 7.513001 8.580109 6.978001 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768867 4.309852 6.818477 4.531534 4.997267 22 C 6.660007 7.299805 1.373659 8.012122 8.564891 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803910 1.470274 9.269671 9.172503 25 C 4.903508 4.348002 7.244146 5.577240 5.081559 26 C 9.130871 9.162275 2.511289 10.496550 10.527539 27 C 8.118199 7.584801 2.481637 9.420203 8.956454 28 C 10.326406 10.156625 3.780552 11.684688 11.534944 29 C 9.439087 8.753272 3.761651 10.724068 10.114606 30 C 10.470791 9.979492 4.273669 11.794278 11.353727 31 C 11.816173 11.197164 5.702636 13.125258 12.561729 32 H 2.738029 3.851171 4.308382 3.967464 4.817870 33 H 4.139253 4.493002 3.619499 5.471715 5.749787 34 H 2.893081 4.125306 4.782724 4.170702 5.120302 35 H 4.560351 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845476 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025092 2.908341 4.931046 5.081358 4.228718 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698916 4.800971 7.092642 4.389419 5.367628 43 H 7.578420 8.339426 2.219836 8.919565 9.591037 44 H 5.790813 4.899513 7.948322 6.361007 5.539903 45 H 9.254424 9.554118 2.745160 10.622520 10.893513 46 H 7.355438 6.624994 2.668190 8.612513 7.985087 47 H 11.257827 11.186758 4.656492 12.624887 12.563834 48 H 9.778573 8.835393 4.629256 11.008899 10.163598 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072182 8.852157 0.000000 24 C 7.805600 2.539339 9.806888 0.000000 25 C 2.089705 7.664052 5.631423 7.930241 0.000000 26 C 8.856858 3.029355 11.108786 1.403346 9.055422 27 C 7.956489 3.776032 9.766154 1.402929 7.724573 28 C 9.889600 4.412638 12.213302 2.425529 9.874054 29 C 9.089082 4.958491 11.000647 2.426026 8.664435 30 C 9.999959 5.220288 12.170220 2.803608 9.700696 31 C 11.223510 6.625642 13.440801 4.232594 10.773649 32 H 4.948958 4.213325 4.838797 5.688319 6.037978 33 H 3.201965 3.824647 6.133010 4.641720 3.870379 34 H 2.648002 4.605601 5.111625 6.043722 4.137126 35 H 6.404072 4.865818 5.735767 4.895351 6.522059 36 H 6.152002 5.780724 4.323227 6.395746 6.579450 37 H 7.008176 4.632924 5.936800 5.357810 7.591616 38 H 3.679111 5.669677 5.131055 5.619084 3.143057 39 H 4.692620 7.283768 3.373841 7.427697 4.288521 40 H 5.042607 8.511468 2.162420 9.983786 6.325004 41 H 5.782197 9.438058 2.144950 9.846252 5.548928 42 H 1.081164 6.942559 5.166382 8.195493 3.149278 43 H 7.612263 1.080614 9.823248 2.949017 8.470718 44 H 3.135245 8.483088 6.222852 8.493058 1.081409 45 H 9.018796 2.733367 11.352792 2.164893 9.444794 46 H 7.345114 4.039231 8.860560 2.146571 7.005686 47 H 10.746931 5.073335 13.203906 3.408825 10.792016 48 H 9.408250 5.900117 11.153558 3.409494 8.755325 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719465 2.452977 2.453515 1.428987 32 H 6.809181 6.140468 8.076874 7.519643 8.393288 33 H 5.726172 4.945084 6.825785 6.182922 7.027909 34 H 7.074086 6.498806 8.292010 7.805594 8.620830 35 H 6.231113 4.685969 7.171671 5.872396 7.023128 36 H 7.688619 6.364349 8.747767 7.604479 8.716471 37 H 6.514700 5.552880 7.612946 6.804234 7.744566 38 H 6.945516 5.268814 7.798534 6.343993 7.541476 39 H 8.815684 7.029238 9.702186 8.105284 9.391214 40 H 11.151692 10.242970 12.388788 11.574252 12.588358 41 H 11.226536 9.500009 12.161285 10.580477 11.872505 42 H 9.177966 8.508265 10.291289 9.696899 10.532894 43 H 2.922748 4.322030 4.258669 5.322879 5.301762 44 H 9.617003 8.136704 10.323270 8.954116 10.023386 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344793 3.257870 0.000000 34 H 9.981586 2.609182 1.779648 0.000000 35 H 8.265154 3.059497 4.253879 4.743354 0.000000 36 H 9.995833 2.499027 4.713879 4.530876 1.776339 37 H 9.054149 2.476453 4.852337 4.878294 1.774386 38 H 8.708022 4.034413 2.593438 3.459707 3.483187 39 H 10.540168 4.309260 4.529279 4.583339 3.537612 40 H 13.946088 4.494158 6.149471 4.651480 6.451208 41 H 13.017699 5.796714 6.603375 6.120600 5.557136 42 H 11.802755 4.912385 3.586337 2.548795 6.839655 43 H 6.636525 5.146413 4.666349 5.387860 5.922140 44 H 10.998696 6.969314 4.764618 5.189277 7.117452 45 H 4.581838 6.841833 5.922648 7.089228 6.698177 46 H 4.598652 5.572168 4.465225 5.997099 3.825534 47 H 2.674798 8.955088 7.710569 9.129064 8.192179 48 H 2.675887 8.048515 6.678432 8.332679 6.087590 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698822 2.421692 0.000000 40 H 4.950461 6.147348 6.059177 4.950865 0.000000 41 H 4.513224 6.281186 4.778147 2.500402 4.299670 42 H 6.418891 7.185355 4.509752 5.359440 4.681561 43 H 6.816084 5.593361 6.664918 8.344931 9.350634 44 H 7.263221 8.337615 3.667694 4.675047 7.143740 45 H 8.000863 6.729520 7.468043 9.319546 11.188578 46 H 5.531462 4.937752 4.364830 6.013038 9.487906 47 H 9.734458 8.528170 8.826477 10.758990 13.290935 48 H 7.849051 7.215519 6.434546 8.081308 11.917115 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606889 0.000000 44 H 5.818806 4.166165 9.291843 0.000000 45 H 11.664043 9.216997 2.261040 10.089159 0.000000 46 H 8.482001 7.961341 4.792178 7.393000 4.297025 47 H 13.211949 11.101033 4.708315 11.248182 2.453832 48 H 10.525205 10.105757 6.344603 8.925565 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740330 0.0625452 0.0595600 Standard basis: 6-31G(d,p) (6D, 7F) 554 basis functions, 1011 primitive gaussians, 554 cartesian basis functions 113 alpha electrons 113 beta electrons nuclear repulsion energy 3091.5796274766 Hartrees. NAtoms= 48 NActive= 48 NUniq= 48 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 48. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 554 RedAO= T EigKep= 3.79D-04 NBF= 554 NBsUse= 554 1.00D-06 EigRej= -1.00D+00 NBFU= 554 Initial guess from the checkpoint file: "/tmp/Gau-123532.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= 42097548. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 2322 1809. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 721. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 1639 1444. Error on total polarization charges = 0.00851 SCF Done: E(RAPF) = -1794.20531398 A.U. after 4 cycles NFock= 4 Conv=0.69D-08 -V/T= 2.0073 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000508 -0.000002305 -0.000001633 2 9 0.000000330 -0.000001744 -0.000000354 3 9 -0.000000189 0.000001095 0.000000234 4 8 -0.000000289 0.000001170 0.000000511 5 7 0.000000253 -0.000000827 0.000002248 6 7 0.000000124 -0.000000100 -0.000001085 7 7 -0.000000366 0.000000323 0.000002982 8 7 0.000000065 -0.000000631 0.000003957 9 7 -0.000000213 0.000001812 -0.000000515 10 6 0.000000031 0.000000111 0.000000119 11 6 0.000000130 -0.000000264 -0.000001218 12 6 0.000000141 -0.000000949 0.000001055 13 6 -0.000000023 0.000000328 0.000000272 14 6 -0.000000081 0.000000839 -0.000002069 15 6 0.000000085 -0.000000941 -0.000001345 16 6 0.000000108 -0.000000603 -0.000000095 17 6 -0.000000329 0.000001523 0.000000365 18 6 0.000000359 -0.000000941 -0.000001206 19 6 0.000000015 -0.000000339 -0.000000127 20 6 -0.000000356 0.000001774 0.000000458 21 6 0.000000145 -0.000001495 0.000003134 22 6 0.000000460 -0.000002136 -0.000001645 23 6 -0.000000152 0.000000819 0.000000240 24 6 0.000000020 -0.000000373 -0.000001181 25 6 -0.000000125 0.000000304 0.000003972 26 6 0.000000117 -0.000001057 -0.000001368 27 6 -0.000000154 0.000000846 -0.000000507 28 6 0.000000210 -0.000000479 -0.000001203 29 6 -0.000000306 0.000001459 -0.000000570 30 6 -0.000000108 0.000000722 -0.000000726 31 6 -0.000000253 0.000001339 -0.000000577 32 1 0.000000193 -0.000001026 -0.000001545 33 1 0.000000141 -0.000001094 0.000001098 34 1 0.000000323 -0.000001900 0.000000778 35 1 -0.000000211 0.000001555 -0.000001865 36 1 -0.000000168 0.000001179 -0.000002127 37 1 0.000000019 0.000000519 -0.000003085 38 1 -0.000000230 0.000001103 0.000001461 39 1 -0.000000425 0.000002232 0.000000603 40 1 0.000000212 -0.000001080 -0.000000269 41 1 -0.000000500 0.000002709 0.000000681 42 1 0.000000263 -0.000002318 0.000002901 43 1 0.000000558 -0.000002892 -0.000001710 44 1 -0.000000327 0.000000926 0.000004733 45 1 0.000000411 -0.000001994 -0.000001648 46 1 -0.000000233 0.000001406 -0.000000534 47 1 0.000000225 -0.000001007 -0.000001368 48 1 -0.000000408 0.000002401 -0.000000223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004733 RMS 0.000001283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000246 RMS 0.000000045 Search for a local minimum. Step number 270 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 270 DE= -5.05D-11 DEPred=-1.46D-11 R= 3.46D+00 Trust test= 3.46D+00 RLast= 1.62D-04 DXMaxT set to 5.00D-02 ITU= 0 -1 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 0 0 -1 0 0 -1 0 0 -1 0 -1 -1 0 -1 0 ITU= 0 -1 0 -1 -1 -1 0 0 -1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 0 -1 0 0 -1 0 -1 -1 0 0 -1 -1 0 0 0 -1 0 -1 -1 ITU= 0 -1 0 -1 0 -1 0 0 -1 -1 0 -1 0 -1 0 -1 0 -1 0 -1 Eigenvalues --- 0.00091 0.00242 0.00296 0.00348 0.00529 Eigenvalues --- 0.00574 0.00964 0.01304 0.01491 0.01497 Eigenvalues --- 0.01800 0.01929 0.01963 0.02056 0.02064 Eigenvalues --- 0.02126 0.02135 0.02161 0.02164 0.02178 Eigenvalues --- 0.02182 0.02192 0.02202 0.02227 0.02235 Eigenvalues --- 0.02242 0.02261 0.02269 0.02287 0.02469 Eigenvalues --- 0.02506 0.02684 0.02816 0.02900 0.03882 Eigenvalues --- 0.04827 0.04959 0.05453 0.05600 0.05680 Eigenvalues --- 0.05816 0.05838 0.06239 0.06494 0.06972 Eigenvalues --- 0.07324 0.08187 0.08302 0.09333 0.12385 Eigenvalues --- 0.14540 0.14673 0.15725 0.15970 0.16001 Eigenvalues --- 0.16003 0.16004 0.16009 0.16012 0.16013 Eigenvalues --- 0.16064 0.16080 0.16140 0.16848 0.17315 Eigenvalues --- 0.17760 0.18821 0.20001 0.21963 0.22180 Eigenvalues --- 0.22723 0.22796 0.23365 0.23905 0.24117 Eigenvalues --- 0.24252 0.24680 0.24853 0.24900 0.25029 Eigenvalues --- 0.25083 0.25759 0.25819 0.26192 0.26739 Eigenvalues --- 0.27838 0.28355 0.29434 0.29579 0.30967 Eigenvalues --- 0.32626 0.32798 0.33685 0.34436 0.34476 Eigenvalues --- 0.34512 0.34537 0.34827 0.34980 0.35311 Eigenvalues --- 0.35394 0.35426 0.35467 0.35510 0.35534 Eigenvalues --- 0.35570 0.35632 0.35837 0.36031 0.36087 Eigenvalues --- 0.36425 0.41342 0.42310 0.42322 0.42431 Eigenvalues --- 0.42936 0.44090 0.45038 0.45559 0.46376 Eigenvalues --- 0.46691 0.46733 0.47224 0.47484 0.47631 Eigenvalues --- 0.47737 0.48951 0.49451 0.49933 0.52377 Eigenvalues --- 0.53272 0.54090 0.55928 0.56790 0.61075 Eigenvalues --- 0.63570 0.66598 1.26416 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 270 269 268 267 266 265 264 263 262 261 RFO step: Lambda=-2.94541830D-12. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.41560 0.58440 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00002851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.30870 -0.00000 0.00000 0.00000 0.00000 3.30870 R2 3.23675 0.00000 0.00000 0.00000 0.00000 3.23675 R3 2.55668 -0.00000 0.00000 0.00000 0.00000 2.55668 R4 2.53279 -0.00000 0.00000 -0.00000 0.00000 2.53279 R5 2.65507 -0.00000 -0.00000 0.00000 -0.00000 2.65507 R6 1.84669 -0.00000 -0.00000 -0.00000 -0.00000 1.84669 R7 2.55340 -0.00000 0.00000 -0.00000 -0.00000 2.55340 R8 2.73889 -0.00000 0.00000 -0.00000 0.00000 2.73889 R9 2.53712 0.00000 -0.00000 0.00000 0.00000 2.53712 R10 2.45338 0.00000 0.00000 -0.00000 0.00000 2.45338 R11 2.60255 0.00000 -0.00000 0.00000 -0.00000 2.60255 R12 2.50169 -0.00000 -0.00000 0.00000 -0.00000 2.50169 R13 2.50132 0.00000 0.00000 -0.00000 0.00000 2.50132 R14 2.55736 -0.00000 0.00000 -0.00000 -0.00000 2.55736 R15 2.19808 0.00000 0.00000 -0.00000 0.00000 2.19808 R16 2.95223 -0.00000 -0.00000 -0.00000 -0.00000 2.95223 R17 2.92381 -0.00000 -0.00000 -0.00000 -0.00000 2.92381 R18 2.90089 0.00000 0.00000 0.00000 0.00000 2.90090 R19 2.89345 -0.00000 -0.00000 0.00000 -0.00000 2.89345 R20 2.84523 -0.00000 -0.00000 -0.00000 -0.00000 2.84523 R21 2.06808 0.00000 0.00000 -0.00000 0.00000 2.06808 R22 2.06554 -0.00000 -0.00000 0.00000 -0.00000 2.06554 R23 2.05964 0.00000 0.00000 -0.00000 0.00000 2.05964 R24 2.63751 0.00000 -0.00000 -0.00000 -0.00000 2.63751 R25 2.64001 0.00000 0.00000 0.00000 0.00000 2.64001 R26 2.06150 0.00000 0.00000 -0.00000 0.00000 2.06150 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 2.61772 0.00000 0.00000 -0.00000 0.00000 2.61772 R30 2.62982 -0.00000 -0.00000 0.00000 -0.00000 2.62982 R31 2.04871 0.00000 -0.00000 0.00000 -0.00000 2.04871 R32 2.59584 -0.00000 -0.00000 0.00000 -0.00000 2.59584 R33 2.77841 -0.00000 -0.00000 0.00000 -0.00000 2.77841 R34 2.62150 -0.00000 -0.00000 0.00000 -0.00000 2.62150 R35 2.04735 -0.00000 -0.00000 0.00000 -0.00000 2.04735 R36 2.61982 -0.00000 0.00000 0.00000 0.00000 2.61982 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 2.04206 -0.00000 0.00000 0.00000 0.00000 2.04206 R40 2.65194 -0.00000 -0.00000 0.00000 -0.00000 2.65194 R41 2.65115 -0.00000 -0.00000 0.00000 -0.00000 2.65115 R42 2.04357 -0.00000 0.00000 -0.00000 -0.00000 2.04357 R43 2.61733 0.00000 0.00000 -0.00000 0.00000 2.61733 R44 2.05038 -0.00000 -0.00000 0.00000 0.00000 2.05038 R45 2.61904 0.00000 0.00000 -0.00000 0.00000 2.61904 R46 2.04881 -0.00000 0.00000 0.00000 0.00000 2.04881 R47 2.65129 -0.00000 -0.00000 -0.00000 -0.00000 2.65129 R48 2.04993 -0.00000 -0.00000 -0.00000 -0.00000 2.04993 R49 2.64918 0.00000 0.00000 -0.00000 0.00000 2.64918 R50 2.05015 -0.00000 -0.00000 -0.00000 -0.00000 2.05015 R51 2.70039 0.00000 0.00000 -0.00000 0.00000 2.70039 A1 1.56244 0.00000 0.00000 0.00000 0.00000 1.56244 A2 1.87102 -0.00000 -0.00000 -0.00000 -0.00000 1.87102 A3 2.09741 0.00000 -0.00000 0.00000 -0.00000 2.09741 A4 1.90987 -0.00000 -0.00000 -0.00000 -0.00000 1.90987 A5 2.27545 0.00000 0.00000 -0.00000 0.00000 2.27545 A6 1.95771 0.00000 -0.00000 0.00000 -0.00000 1.95771 A7 1.79304 0.00000 0.00000 0.00000 0.00000 1.79304 A8 1.79126 0.00000 0.00000 -0.00000 0.00000 1.79126 A9 1.87340 -0.00000 0.00000 -0.00000 0.00000 1.87340 A10 1.90500 -0.00000 0.00000 -0.00000 0.00000 1.90500 A11 1.93201 0.00000 -0.00000 0.00000 -0.00000 1.93201 A12 1.91907 0.00000 0.00000 -0.00000 0.00000 1.91907 A13 1.90757 -0.00000 -0.00000 0.00000 -0.00000 1.90757 A14 1.92610 -0.00000 -0.00000 -0.00000 -0.00000 1.92610 A15 1.94139 -0.00000 -0.00000 -0.00000 -0.00000 1.94139 A16 1.97153 0.00000 -0.00000 -0.00000 -0.00000 1.97153 A17 1.85482 0.00000 0.00000 0.00000 0.00000 1.85482 A18 1.91941 -0.00000 -0.00000 0.00000 -0.00000 1.91941 A19 1.90073 0.00000 -0.00000 0.00000 -0.00000 1.90073 A20 1.87239 0.00000 0.00000 0.00000 0.00000 1.87239 A21 1.94730 -0.00000 0.00000 0.00000 0.00000 1.94730 A22 1.89261 0.00000 -0.00000 0.00000 -0.00000 1.89261 A23 1.87728 0.00000 0.00000 -0.00000 0.00000 1.87728 A24 1.89463 0.00000 0.00000 0.00000 0.00000 1.89463 A25 1.94476 0.00000 -0.00000 0.00000 -0.00000 1.94476 A26 1.90632 -0.00000 -0.00000 0.00000 -0.00000 1.90632 A27 2.14902 0.00000 0.00000 -0.00000 0.00000 2.14902 A28 2.10526 0.00000 -0.00000 0.00000 -0.00000 2.10526 A29 2.02889 -0.00000 -0.00000 0.00000 -0.00000 2.02889 A30 1.92419 -0.00000 -0.00000 -0.00000 -0.00000 1.92419 A31 1.93104 0.00000 0.00000 0.00000 0.00000 1.93104 A32 1.92022 0.00000 0.00000 0.00000 0.00000 1.92022 A33 1.89987 -0.00000 0.00000 0.00000 0.00000 1.89987 A34 1.89662 -0.00000 -0.00000 -0.00000 -0.00000 1.89662 A35 1.89117 -0.00000 -0.00000 -0.00000 -0.00000 1.89117 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0.00000 -0.00000 -3.07199 D43 1.12663 0.00000 -0.00000 0.00000 -0.00000 1.12663 D44 -0.97334 -0.00000 -0.00000 0.00000 -0.00000 -0.97334 D45 -0.96637 -0.00000 -0.00000 0.00000 -0.00000 -0.96637 D46 -3.05094 0.00000 -0.00000 0.00000 -0.00000 -3.05094 D47 1.13228 -0.00000 -0.00000 0.00000 -0.00000 1.13228 D48 -3.09425 0.00000 -0.00000 -0.00000 -0.00000 -3.09425 D49 0.05352 0.00000 -0.00000 -0.00000 -0.00000 0.05352 D50 1.12909 0.00000 -0.00000 -0.00000 -0.00000 1.12909 D51 -2.00633 0.00000 -0.00000 -0.00000 -0.00000 -2.00633 D52 -0.98340 -0.00000 -0.00000 -0.00000 -0.00000 -0.98340 D53 2.16437 -0.00000 -0.00000 -0.00000 -0.00000 2.16436 D54 1.12674 0.00000 -0.00000 0.00000 -0.00000 1.12674 D55 -0.97579 0.00000 -0.00000 -0.00000 -0.00000 -0.97580 D56 -3.06491 0.00000 -0.00000 -0.00000 -0.00000 -3.06491 D57 -1.07080 -0.00000 -0.00000 0.00000 -0.00000 -1.07080 D58 3.10985 -0.00000 -0.00000 0.00000 -0.00000 3.10985 D59 1.02073 -0.00000 -0.00000 0.00000 -0.00000 1.02073 D60 -3.11795 -0.00000 -0.00000 0.00000 -0.00000 -3.11796 D61 1.06270 -0.00000 -0.00000 0.00000 -0.00000 1.06270 D62 -1.02642 -0.00000 -0.00000 0.00000 -0.00000 -1.02642 D63 1.93529 0.00000 0.00000 -0.00000 0.00000 1.93530 D64 -1.23684 0.00000 0.00000 -0.00000 0.00000 -1.23684 D65 -2.16756 0.00000 0.00000 -0.00000 0.00000 -2.16756 D66 0.94349 0.00000 0.00000 -0.00000 0.00000 0.94349 D67 -0.10285 0.00000 0.00000 -0.00000 0.00000 -0.10284 D68 3.00821 0.00000 0.00000 -0.00000 0.00000 3.00821 D69 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D70 -3.14070 0.00000 0.00000 0.00000 0.00000 -3.14070 D71 3.13568 -0.00000 -0.00000 0.00000 0.00000 3.13568 D72 -0.00503 -0.00000 -0.00000 0.00000 -0.00000 -0.00503 D73 3.14007 -0.00000 -0.00000 -0.00000 -0.00000 3.14007 D74 0.00704 -0.00000 -0.00000 -0.00000 -0.00000 0.00704 D75 0.00424 0.00000 0.00000 -0.00000 0.00000 0.00424 D76 -3.12878 0.00000 0.00000 -0.00000 0.00000 -3.12878 D77 -3.13857 0.00000 0.00000 -0.00000 0.00000 -3.13857 D78 0.00310 0.00000 0.00000 -0.00000 -0.00000 0.00310 D79 0.00216 0.00000 0.00000 -0.00000 0.00000 0.00216 D80 -3.13936 0.00000 0.00000 -0.00000 0.00000 -3.13936 D81 -0.00072 0.00000 0.00000 0.00000 0.00000 -0.00072 D82 -3.14115 0.00000 -0.00000 0.00000 -0.00000 -3.14115 D83 3.13212 -0.00000 -0.00000 0.00000 -0.00000 3.13212 D84 -0.00831 -0.00000 -0.00000 0.00000 -0.00000 -0.00831 D85 0.00141 -0.00000 0.00000 -0.00000 0.00000 0.00141 D86 -3.13585 0.00000 0.00001 -0.00000 0.00001 -3.13585 D87 3.13892 -0.00000 -0.00000 -0.00000 -0.00000 3.13892 D88 0.00166 0.00000 0.00000 0.00000 0.00000 0.00166 D89 -3.05103 0.00000 0.00004 0.00000 0.00004 -3.05098 D90 0.09117 0.00000 0.00004 0.00000 0.00004 0.09121 D91 0.09481 0.00000 0.00005 0.00000 0.00005 0.09486 D92 -3.04618 0.00000 0.00005 0.00000 0.00005 -3.04613 D93 -3.14155 0.00000 0.00000 -0.00000 0.00000 -3.14155 D94 0.00174 -0.00000 -0.00000 -0.00000 -0.00000 0.00174 D95 -0.00003 0.00000 0.00000 -0.00000 0.00000 -0.00003 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 -0.00243 -0.00000 -0.00000 0.00000 -0.00000 -0.00243 D99 -0.00186 -0.00000 -0.00000 0.00000 -0.00000 -0.00186 D100 3.13802 -0.00000 0.00000 0.00000 0.00000 3.13802 D101 -3.13679 0.00000 0.00000 -0.00000 0.00000 -3.13679 D102 0.01184 0.00000 0.00001 -0.00000 0.00001 0.01185 D103 0.00421 -0.00000 0.00000 -0.00000 0.00000 0.00421 D104 -3.13035 0.00000 0.00001 -0.00000 0.00001 -3.13034 D105 3.13763 -0.00000 -0.00000 0.00000 -0.00000 3.13763 D106 -0.00198 -0.00000 -0.00000 -0.00000 -0.00000 -0.00198 D107 -0.00338 -0.00000 -0.00000 0.00000 -0.00000 -0.00338 D108 3.14019 0.00000 -0.00000 -0.00000 -0.00000 3.14019 D109 -0.00217 0.00000 -0.00000 0.00000 -0.00000 -0.00217 D110 -3.14042 0.00000 0.00000 0.00000 0.00000 -3.14042 D111 3.13250 0.00000 -0.00000 0.00000 -0.00000 3.13250 D112 -0.00575 -0.00000 -0.00000 -0.00000 -0.00000 -0.00575 D113 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D114 -3.13988 0.00000 0.00000 -0.00000 0.00000 -3.13988 D115 3.14011 -0.00000 0.00000 0.00000 0.00000 3.14011 D116 -0.00030 -0.00000 0.00000 0.00000 0.00000 -0.00030 D117 -0.00076 -0.00000 -0.00000 -0.00000 -0.00000 -0.00076 D118 -3.14107 -0.00000 0.00000 -0.00000 0.00000 -3.14107 D119 3.13751 -0.00000 -0.00000 0.00000 -0.00000 3.13750 D120 -0.00280 -0.00000 -0.00000 0.00000 -0.00000 -0.00281 D121 0.00157 -0.00000 0.00000 -0.00000 0.00000 0.00157 D122 -3.14130 -0.00000 0.00000 -0.00000 0.00000 -3.14130 D123 -3.14119 -0.00000 0.00000 0.00000 0.00000 -3.14119 D124 -0.00088 0.00000 -0.00000 0.00000 -0.00000 -0.00088 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 0.000029 0.000004 NO Predicted change in Energy=-1.882058D-11 Optimization stopped. -- Number of steps exceeded, NStep= 270 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,15) 1.7509 -DE/DX = 0.0 ! ! R2 R(1,22) 1.7128 -DE/DX = 0.0 ! ! R3 R(2,16) 1.3529 -DE/DX = 0.0 ! ! R4 R(3,23) 1.3403 -DE/DX = 0.0 ! ! R5 R(4,10) 1.405 -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) 1.4494 -DE/DX = 0.0 ! ! R9 R(5,21) 1.3426 -DE/DX = 0.0 ! ! R10 R(6,15) 1.2983 -DE/DX = 0.0 ! ! R11 R(6,18) 1.3772 -DE/DX = 0.0 ! ! R12 R(7,25) 1.3238 -DE/DX = 0.0 ! ! R13 R(8,21) 1.3236 -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) 1.5623 -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) 1.5311 -DE/DX = 0.0 ! ! R20 R(11,15) 1.5056 -DE/DX = 0.0 ! ! R21 R(11,32) 1.0944 -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) 1.3957 -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) 1.3852 -DE/DX = 0.0 ! ! R30 R(17,20) 1.3916 -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) 1.4033 -DE/DX = 0.0 ! ! R41 R(24,27) 1.4029 -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) 1.403 -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) 1.429 -DE/DX = 0.0 ! ! A1 A(15,1,22) 89.5215 -DE/DX = 0.0 ! ! A2 A(10,4,38) 107.2016 -DE/DX = 0.0 ! ! A3 A(7,5,12) 120.1729 -DE/DX = 0.0 ! ! A4 A(7,5,21) 109.4273 -DE/DX = 0.0 ! ! A5 A(12,5,21) 130.3736 -DE/DX = 0.0 ! ! A6 A(15,6,18) 112.1685 -DE/DX = 0.0 ! ! A7 A(5,7,25) 102.7334 -DE/DX = 0.0 ! ! A8 A(21,8,25) 102.6316 -DE/DX = 0.0 ! ! A9 A(4,10,11) 107.338 -DE/DX = 0.0 ! ! A10 A(4,10,12) 109.1483 -DE/DX = 0.0 ! ! A11 A(4,10,13) 110.6959 -DE/DX = 0.0 ! ! A12 A(11,10,12) 109.9546 -DE/DX = 0.0 ! ! A13 A(11,10,13) 109.2958 -DE/DX = 0.0 ! ! A14 A(12,10,13) 110.3574 -DE/DX = 0.0 ! ! A15 A(10,11,14) 111.2333 -DE/DX = 0.0 ! ! A16 A(10,11,15) 112.9605 -DE/DX = 0.0 ! ! A17 A(10,11,32) 106.2735 -DE/DX = 0.0 ! ! A18 A(14,11,15) 109.974 -DE/DX = 0.0 ! ! A19 A(14,11,32) 108.904 -DE/DX = 0.0 ! ! A20 A(15,11,32) 107.2802 -DE/DX = 0.0 ! ! A21 A(5,12,10) 111.5723 -DE/DX = 0.0 ! ! A22 A(5,12,33) 108.4388 -DE/DX = 0.0 ! ! A23 A(5,12,34) 107.5604 -DE/DX = 0.0 ! ! A24 A(10,12,33) 108.5542 -DE/DX = 0.0 ! ! A25 A(10,12,34) 111.4266 -DE/DX = 0.0 ! ! A26 A(33,12,34) 109.2238 -DE/DX = 0.0 ! ! A27 A(10,13,16) 123.1295 -DE/DX = 0.0 ! ! A28 A(10,13,17) 120.6227 -DE/DX = 0.0 ! ! A29 A(16,13,17) 116.2469 -DE/DX = 0.0 ! ! A30 A(11,14,35) 110.248 -DE/DX = 0.0 ! ! A31 A(11,14,36) 110.6404 -DE/DX = 0.0 ! ! A32 A(11,14,37) 110.0205 -DE/DX = 0.0 ! ! A33 A(35,14,36) 108.8546 -DE/DX = 0.0 ! ! A34 A(35,14,37) 108.6681 -DE/DX = 0.0 ! ! A35 A(36,14,37) 108.3562 -DE/DX = 0.0 ! ! A36 A(1,15,6) 113.5341 -DE/DX = 0.0 ! ! A37 A(1,15,11) 120.8304 -DE/DX = 0.0 ! ! A38 A(6,15,11) 125.6151 -DE/DX = 0.0 ! ! A39 A(2,16,13) 119.3479 -DE/DX = 0.0 ! ! A40 A(2,16,19) 116.9745 -DE/DX = 0.0 ! ! A41 A(13,16,19) 123.6775 -DE/DX = 0.0 ! ! A42 A(13,17,20) 122.2937 -DE/DX = 0.0 ! ! A43 A(13,17,39) 117.7472 -DE/DX = 0.0 ! ! A44 A(20,17,39) 119.9573 -DE/DX = 0.0 ! ! A45 A(6,18,22) 114.5881 -DE/DX = 0.0 ! ! A46 A(6,18,24) 118.9658 -DE/DX = 0.0 ! ! A47 A(22,18,24) 126.4457 -DE/DX = 0.0 ! ! A48 A(16,19,23) 117.396 -DE/DX = 0.0 ! ! A49 A(16,19,40) 120.941 -DE/DX = 0.0 ! ! A50 A(23,19,40) 121.663 -DE/DX = 0.0 ! ! A51 A(17,20,23) 118.4342 -DE/DX = 0.0 ! ! A52 A(17,20,41) 121.5544 -DE/DX = 0.0 ! ! A53 A(23,20,41) 120.0113 -DE/DX = 0.0 ! ! A54 A(5,21,8) 110.4534 -DE/DX = 0.0 ! ! A55 A(5,21,42) 122.8544 -DE/DX = 0.0 ! ! A56 A(8,21,42) 126.6909 -DE/DX = 0.0 ! ! A57 A(1,22,18) 110.1863 -DE/DX = 0.0 ! ! A58 A(1,22,43) 120.6969 -DE/DX = 0.0 ! ! A59 A(18,22,43) 129.1163 -DE/DX = 0.0 ! ! A60 A(3,23,19) 118.5591 -DE/DX = 0.0 ! ! A61 A(3,23,20) 119.4898 -DE/DX = 0.0 ! ! A62 A(19,23,20) 121.951 -DE/DX = 0.0 ! ! A63 A(18,24,26) 121.8155 -DE/DX = 0.0 ! ! A64 A(18,24,27) 119.4549 -DE/DX = 0.0 ! ! A65 A(26,24,27) 118.7296 -DE/DX = 0.0 ! ! A66 A(7,25,8) 114.7523 -DE/DX = 0.0 ! ! A67 A(7,25,44) 121.6264 -DE/DX = 0.0 ! ! A68 A(8,25,44) 123.6206 -DE/DX = 0.0 ! ! A69 A(24,26,28) 120.8859 -DE/DX = 0.0 ! ! A70 A(24,26,45) 120.3805 -DE/DX = 0.0 ! ! A71 A(28,26,45) 118.7324 -DE/DX = 0.0 ! ! A72 A(24,27,29) 120.8921 -DE/DX = 0.0 ! ! A73 A(24,27,46) 118.7693 -DE/DX = 0.0 ! ! A74 A(29,27,46) 120.3385 -DE/DX = 0.0 ! ! A75 A(26,28,30) 119.8428 -DE/DX = 0.0 ! ! A76 A(26,28,47) 120.2916 -DE/DX = 0.0 ! ! A77 A(30,28,47) 119.8653 -DE/DX = 0.0 ! ! A78 A(27,29,30) 119.8305 -DE/DX = 0.0 ! ! A79 A(27,29,48) 120.3209 -DE/DX = 0.0 ! ! A80 A(30,29,48) 119.8486 -DE/DX = 0.0 ! ! A81 A(28,30,29) 119.8187 -DE/DX = 0.0 ! ! A82 A(28,30,31) 120.0297 -DE/DX = 0.0 ! ! A83 A(29,30,31) 120.1515 -DE/DX = 0.0 ! ! A84 L(9,31,30,47,-1) 179.9657 -DE/DX = 0.0 ! ! A85 L(9,31,30,47,-2) 179.9789 -DE/DX = 0.0 ! ! D1 D(22,1,15,6) 0.3782 -DE/DX = 0.0 ! ! D2 D(22,1,15,11) 178.8267 -DE/DX = 0.0 ! ! D3 D(15,1,22,18) -0.2441 -DE/DX = 0.0 ! ! D4 D(15,1,22,43) 179.5318 -DE/DX = 0.0 ! ! D5 D(38,4,10,11) -160.3032 -DE/DX = 0.0 ! ! D6 D(38,4,10,12) -41.1688 -DE/DX = 0.0 ! ! D7 D(38,4,10,13) 80.4879 -DE/DX = 0.0 ! ! D8 D(12,5,7,25) 178.2988 -DE/DX = 0.0 ! ! D9 D(21,5,7,25) -0.0262 -DE/DX = 0.0 ! ! D10 D(7,5,12,10) -56.4884 -DE/DX = 0.0 ! ! D11 D(7,5,12,33) 63.017 -DE/DX = 0.0 ! ! D12 D(7,5,12,34) -178.9778 -DE/DX = 0.0 ! ! D13 D(21,5,12,10) 121.4379 -DE/DX = 0.0 ! ! D14 D(21,5,12,33) -119.0567 -DE/DX = 0.0 ! ! D15 D(21,5,12,34) -1.0515 -DE/DX = 0.0 ! ! D16 D(7,5,21,8) -0.2643 -DE/DX = 0.0 ! ! D17 D(7,5,21,42) -179.8682 -DE/DX = 0.0 ! ! D18 D(12,5,21,8) -178.3635 -DE/DX = 0.0 ! ! D19 D(12,5,21,42) 2.0327 -DE/DX = 0.0 ! ! D20 D(18,6,15,1) -0.3984 -DE/DX = 0.0 ! ! D21 D(18,6,15,11) -178.7596 -DE/DX = 0.0 ! ! D22 D(15,6,18,22) 0.2074 -DE/DX = 0.0 ! ! D23 D(15,6,18,24) -179.5772 -DE/DX = 0.0 ! ! D24 D(5,7,25,8) 0.3118 -DE/DX = 0.0 ! ! D25 D(5,7,25,44) -179.9665 -DE/DX = 0.0 ! ! D26 D(25,8,21,5) 0.4218 -DE/DX = 0.0 ! ! D27 D(25,8,21,42) -179.9932 -DE/DX = 0.0 ! ! D28 D(21,8,25,7) -0.4651 -DE/DX = 0.0 ! ! D29 D(21,8,25,44) 179.8196 -DE/DX = 0.0 ! ! D30 D(4,10,11,14) -52.4648 -DE/DX = 0.0 ! ! D31 D(4,10,11,15) 71.772 -DE/DX = 0.0 ! ! D32 D(4,10,11,32) -170.8574 -DE/DX = 0.0 ! ! D33 D(12,10,11,14) -171.08 -DE/DX = 0.0 ! ! D34 D(12,10,11,15) -46.8431 -DE/DX = 0.0 ! ! D35 D(12,10,11,32) 70.5274 -DE/DX = 0.0 ! ! D36 D(13,10,11,14) 67.6389 -DE/DX = 0.0 ! ! D37 D(13,10,11,15) -168.1242 -DE/DX = 0.0 ! ! D38 D(13,10,11,32) -50.7537 -DE/DX = 0.0 ! ! D39 D(4,10,12,5) 66.4926 -DE/DX = 0.0 ! ! D40 D(4,10,12,33) -52.9445 -DE/DX = 0.0 ! ! D41 D(4,10,12,34) -173.2637 -DE/DX = 0.0 ! ! D42 D(11,10,12,5) -176.0119 -DE/DX = 0.0 ! ! D43 D(11,10,12,33) 64.551 -DE/DX = 0.0 ! ! D44 D(11,10,12,34) -55.7682 -DE/DX = 0.0 ! ! D45 D(13,10,12,5) -55.3688 -DE/DX = 0.0 ! ! D46 D(13,10,12,33) -174.8059 -DE/DX = 0.0 ! ! D47 D(13,10,12,34) 64.875 -DE/DX = 0.0 ! ! D48 D(4,10,13,16) -177.2873 -DE/DX = 0.0 ! ! D49 D(4,10,13,17) 3.0664 -DE/DX = 0.0 ! ! D50 D(11,10,13,16) 64.6918 -DE/DX = 0.0 ! ! D51 D(11,10,13,17) -114.9545 -DE/DX = 0.0 ! ! D52 D(12,10,13,16) -56.3447 -DE/DX = 0.0 ! ! D53 D(12,10,13,17) 124.009 -DE/DX = 0.0 ! ! D54 D(10,11,14,35) 64.5573 -DE/DX = 0.0 ! ! D55 D(10,11,14,36) -55.9089 -DE/DX = 0.0 ! ! D56 D(10,11,14,37) -175.6065 -DE/DX = 0.0 ! ! D57 D(15,11,14,35) -61.3525 -DE/DX = 0.0 ! ! D58 D(15,11,14,36) 178.1812 -DE/DX = 0.0 ! ! D59 D(15,11,14,37) 58.4837 -DE/DX = 0.0 ! ! D60 D(32,11,14,35) -178.6457 -DE/DX = 0.0 ! ! D61 D(32,11,14,36) 60.888 -DE/DX = 0.0 ! ! D62 D(32,11,14,37) -58.8095 -DE/DX = 0.0 ! ! D63 D(10,11,15,1) 110.8843 -DE/DX = 0.0 ! ! D64 D(10,11,15,6) -70.8655 -DE/DX = 0.0 ! ! D65 D(14,11,15,1) -124.192 -DE/DX = 0.0 ! ! D66 D(14,11,15,6) 54.0582 -DE/DX = 0.0 ! ! D67 D(32,11,15,1) -5.8924 -DE/DX = 0.0 ! ! D68 D(32,11,15,6) 172.3577 -DE/DX = 0.0 ! ! D69 D(10,13,16,2) 0.0006 -DE/DX = 0.0 ! ! D70 D(10,13,16,19) -179.9488 -DE/DX = 0.0 ! ! D71 D(17,13,16,2) 179.6612 -DE/DX = 0.0 ! ! D72 D(17,13,16,19) -0.2882 -DE/DX = 0.0 ! ! D73 D(10,13,17,20) 179.9129 -DE/DX = 0.0 ! ! D74 D(10,13,17,39) 0.4036 -DE/DX = 0.0 ! ! D75 D(16,13,17,20) 0.2431 -DE/DX = 0.0 ! ! D76 D(16,13,17,39) -179.2661 -DE/DX = 0.0 ! ! D77 D(2,16,19,23) -179.8268 -DE/DX = 0.0 ! ! D78 D(2,16,19,40) 0.1774 -DE/DX = 0.0 ! ! D79 D(13,16,19,23) 0.1236 -DE/DX = 0.0 ! ! D80 D(13,16,19,40) -179.8721 -DE/DX = 0.0 ! ! D81 D(13,17,20,23) -0.0412 -DE/DX = 0.0 ! ! D82 D(13,17,20,41) -179.9746 -DE/DX = 0.0 ! ! D83 D(39,17,20,23) 179.4575 -DE/DX = 0.0 ! ! D84 D(39,17,20,41) -0.4759 -DE/DX = 0.0 ! ! D85 D(6,18,22,1) 0.081 -DE/DX = 0.0 ! ! D86 D(6,18,22,43) -179.6707 -DE/DX = 0.0 ! ! D87 D(24,18,22,1) 179.8467 -DE/DX = 0.0 ! ! D88 D(24,18,22,43) 0.095 -DE/DX = 0.0 ! ! D89 D(6,18,24,26) -174.8085 -DE/DX = 0.0 ! ! D90 D(6,18,24,27) 5.2259 -DE/DX = 0.0 ! ! D91 D(22,18,24,26) 5.435 -DE/DX = 0.0 ! ! D92 D(22,18,24,27) -174.5306 -DE/DX = 0.0 ! ! D93 D(16,19,23,3) -179.9973 -DE/DX = 0.0 ! ! D94 D(16,19,23,20) 0.0998 -DE/DX = 0.0 ! ! D95 D(40,19,23,3) -0.0016 -DE/DX = 0.0 ! ! D96 D(40,19,23,20) -179.9045 -DE/DX = 0.0 ! ! D97 D(17,20,23,3) 179.959 -DE/DX = 0.0 ! ! D98 D(17,20,23,19) -0.139 -DE/DX = 0.0 ! ! D99 D(41,20,23,3) -0.1066 -DE/DX = 0.0 ! ! D100 D(41,20,23,19) 179.7954 -DE/DX = 0.0 ! ! D101 D(18,24,26,28) -179.7246 -DE/DX = 0.0 ! ! D102 D(18,24,26,45) 0.6787 -DE/DX = 0.0 ! ! D103 D(27,24,26,28) 0.2412 -DE/DX = 0.0 ! ! D104 D(27,24,26,45) -179.3555 -DE/DX = 0.0 ! ! D105 D(18,24,27,29) 179.7727 -DE/DX = 0.0 ! ! D106 D(18,24,27,46) -0.1137 -DE/DX = 0.0 ! ! D107 D(26,24,27,29) -0.1939 -DE/DX = 0.0 ! ! D108 D(26,24,27,46) 179.9197 -DE/DX = 0.0 ! ! D109 D(24,26,28,30) -0.1241 -DE/DX = 0.0 ! ! D110 D(24,26,28,47) -179.9327 -DE/DX = 0.0 ! ! D111 D(45,26,28,30) 179.479 -DE/DX = 0.0 ! ! D112 D(45,26,28,47) -0.3295 -DE/DX = 0.0 ! ! D113 D(24,27,29,30) 0.0305 -DE/DX = 0.0 ! ! D114 D(24,27,29,48) -179.902 -DE/DX = 0.0 ! ! D115 D(46,27,29,30) 179.9151 -DE/DX = 0.0 ! ! D116 D(46,27,29,48) -0.0174 -DE/DX = 0.0 ! ! D117 D(26,28,30,29) -0.0437 -DE/DX = 0.0 ! ! D118 D(26,28,30,31) -179.9701 -DE/DX = 0.0 ! ! D119 D(47,28,30,29) 179.7657 -DE/DX = 0.0 ! ! D120 D(47,28,30,31) -0.1608 -DE/DX = 0.0 ! ! D121 D(27,29,30,28) 0.0901 -DE/DX = 0.0 ! ! D122 D(27,29,30,31) -179.9835 -DE/DX = 0.0 ! ! D123 D(48,29,30,28) -179.977 -DE/DX = 0.0 ! ! D124 D(48,29,30,31) -0.0506 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.747693 -1.720584 2.572117 2 9 0 -3.568667 -1.110803 1.745509 3 9 0 -7.012475 -1.111378 -1.421993 4 8 0 -0.870879 0.268643 -1.268132 5 7 0 -2.116387 2.042196 0.709474 6 7 0 1.546306 -1.023601 0.239125 7 7 0 -1.807991 2.736019 -0.408223 8 7 0 -3.470244 3.763702 0.716486 9 7 0 8.641688 0.969494 -1.663931 10 6 0 -1.557701 -0.217208 -0.142853 11 6 0 -0.888935 -1.569571 0.262730 12 6 0 -1.426312 0.804076 1.011954 13 6 0 -3.036610 -0.461803 -0.473753 14 6 0 -0.805614 -2.526550 -0.929602 15 6 0 0.475068 -1.390088 0.874453 16 6 0 -3.968622 -0.892784 0.471564 17 6 0 -3.517897 -0.263979 -1.770261 18 6 0 2.648262 -0.974209 1.063727 19 6 0 -5.305124 -1.117979 0.185323 20 6 0 -4.850770 -0.476822 -2.109095 21 6 0 -3.108935 2.666759 1.363164 22 6 0 2.400799 -1.320534 2.369775 23 6 0 -5.723942 -0.900677 -1.119207 24 6 0 3.942814 -0.566295 0.498530 25 6 0 -2.650095 3.756352 -0.359949 26 6 0 5.123693 -0.597641 1.256105 27 6 0 4.007718 -0.131830 -0.833851 28 6 0 6.332098 -0.203606 0.705823 29 6 0 5.211399 0.263912 -1.395421 30 6 0 6.383521 0.231310 -0.627076 31 6 0 7.628241 0.638146 -1.199055 32 1 0 -1.532961 -2.012619 1.028634 33 1 0 -0.366518 1.026407 1.160744 34 1 0 -1.844485 0.412593 1.939199 35 1 0 -0.148426 -2.116413 -1.697684 36 1 0 -1.795874 -2.689923 -1.362447 37 1 0 -0.407190 -3.492151 -0.607349 38 1 0 -1.058950 1.225561 -1.330600 39 1 0 -2.811906 0.059123 -2.526912 40 1 0 -5.991244 -1.450708 0.954938 41 1 0 -5.211341 -0.319926 -3.119402 42 1 0 -3.524143 2.297189 2.290491 43 1 0 3.083840 -1.358030 3.206301 44 1 0 -2.663352 4.517496 -1.128018 45 1 0 5.106090 -0.938873 2.285913 46 1 0 3.096013 -0.108607 -1.420120 47 1 0 7.239272 -0.232748 1.299903 48 1 0 5.250669 0.599778 -2.426268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 F 4.436900 0.000000 3 F 8.748957 4.678983 0.000000 4 O 4.617825 4.273519 6.296612 0.000000 5 N 5.082412 3.622692 6.201601 2.933889 0.000000 6 N 2.562503 5.332893 8.718930 3.128019 4.799548 7 N 5.939298 4.747272 6.551095 2.775890 1.351201 8 N 7.163222 4.982908 6.394286 4.786527 2.190105 9 N 9.353918 12.846972 15.793713 9.546559 11.068872 10 C 3.866011 2.899726 5.673649 1.405001 2.478609 11 C 2.834542 3.096783 6.367571 2.392257 3.840714 12 C 3.678901 2.965561 6.387353 2.407070 1.449358 13 C 5.018247 2.372638 4.138672 2.419706 2.918365 14 C 3.914637 4.098173 6.385161 2.816375 5.027737 15 C 1.750890 4.145905 7.836749 3.025497 4.303885 16 C 5.228881 1.352935 3.591432 3.737841 3.478719 17 C 6.258849 3.616673 3.612679 2.746365 3.664936 18 C 2.538598 6.255693 9.976344 4.400750 5.650316 19 C 6.534257 2.334420 2.344899 4.868036 4.519899 20 C 7.402937 4.111410 2.355364 4.135512 4.665472 21 C 5.965226 3.824594 6.104837 4.205184 1.342587 22 C 1.712817 6.005682 10.150417 5.144290 5.871075 23 C 7.495344 3.591094 1.340295 4.994167 5.001903 24 C 3.980068 7.633727 11.135702 5.195176 6.600200 25 C 7.080876 5.382001 6.622166 4.019269 2.089699 26 C 4.705557 8.721238 12.438758 6.561792 7.725691 27 C 4.975190 8.063070 11.079263 4.914234 6.679289 28 C 6.080284 9.996455 13.543606 7.483475 8.741884 29 C 6.293191 9.425754 12.301025 6.083612 7.828750 30 C 6.768108 10.318744 13.486564 7.282766 8.792845 31 C 8.193124 11.708973 14.746562 8.507429 10.028540 32 H 2.769297 2.339077 6.069833 3.304185 4.108987 33 H 3.283199 3.894018 7.443748 2.593843 2.073045 34 H 3.416199 2.308908 6.350450 3.354937 2.059554 35 H 4.380743 4.956297 6.942713 2.528822 5.192428 36 H 4.784365 3.910986 5.450530 3.101229 5.175765 37 H 3.818535 4.604531 7.068346 3.846455 5.940066 38 H 5.212958 4.606488 6.396412 0.977224 2.438641 39 H 6.468245 4.493885 4.498411 2.322931 3.858824 40 H 6.935515 2.570878 2.609187 5.840919 5.222561 41 H 8.358547 5.195308 2.598399 4.755336 5.460646 42 H 5.871149 3.451579 6.129382 4.880430 2.132232 43 H 2.447696 6.815489 11.109343 6.189218 6.696122 44 H 8.014978 6.383926 7.119375 4.613605 3.130920 45 H 4.437185 8.693274 12.674302 7.057867 7.970954 46 H 4.904185 7.446044 10.158104 3.987688 6.027457 47 H 6.780323 10.852700 14.535920 8.521781 9.646363 48 H 7.116510 9.905074 12.422613 6.238933 8.135537 6 7 8 9 10 6 N 0.000000 7 N 5.079873 0.000000 8 N 6.950677 2.254814 0.000000 9 N 7.611734 10.672075 12.655942 0.000000 10 C 3.229712 2.975671 4.499326 10.380245 0.000000 11 C 2.495805 4.453420 5.942462 10.049461 1.562252 12 C 3.574091 2.427959 3.608926 10.418846 1.547212 13 C 4.671930 3.426350 4.411304 11.825726 1.535088 14 C 3.025939 5.382493 7.026886 10.100152 2.552973 15 C 1.298271 4.886959 6.492456 8.871567 2.557872 16 C 5.521374 4.313996 4.689480 12.924718 2.578070 17 C 5.500982 3.711996 4.733751 12.222449 2.548138 18 C 1.377212 5.982526 7.746256 6.865803 4.440609 19 C 6.852291 5.237895 5.242111 14.222899 3.868109 20 C 6.836350 4.740656 5.279375 13.577055 3.844191 21 C 6.045948 2.198878 1.323639 12.252394 3.604398 22 C 2.314734 6.472001 7.940526 7.775841 4.816674 23 C 7.397072 5.391265 5.495940 14.497089 4.333354 24 C 2.453501 6.693223 8.587771 5.395767 5.548774 25 C 6.388789 1.323839 1.353296 11.703475 4.126699 26 C 3.743446 7.869658 9.652371 4.833095 6.836874 27 C 2.829325 6.498322 8.573134 4.834834 5.608802 28 C 4.877910 8.726027 10.574760 3.510855 7.935324 29 C 4.214538 7.507177 9.595812 3.512382 6.900806 30 C 5.071859 8.568683 10.553655 2.592161 7.968604 31 C 6.466815 9.698915 11.688232 1.163175 9.285943 32 H 3.329169 4.968880 6.100523 10.939213 2.143943 33 H 2.951408 2.731716 4.162123 9.440858 2.159829 34 H 4.055905 3.303033 3.920210 11.101914 2.194046 35 H 2.795994 5.288001 7.172059 9.316118 2.830288 36 H 4.063475 5.509223 6.983893 11.064579 2.767391 37 H 3.259817 6.386862 7.986379 10.144202 3.502097 38 H 3.782873 1.921803 4.055497 9.709740 1.934187 39 H 5.274207 3.558436 4.967589 11.522080 2.707975 40 H 7.583499 6.073426 5.796755 15.061160 4.731064 41 H 7.578961 5.317150 5.866981 13.988832 4.713754 42 H 6.398843 3.228127 2.151989 12.861091 4.013757 43 H 3.358569 7.331850 8.682588 7.747658 5.836284 44 H 7.091831 2.103190 2.149761 11.860837 4.960891 45 H 4.107137 8.280562 9.906100 5.634144 7.129222 46 H 2.447835 5.758914 7.916792 5.654755 4.827034 47 H 5.844703 9.673894 11.445773 3.492344 8.914512 48 H 4.843757 7.645960 9.794980 3.495262 7.227403 11 12 13 14 15 11 C 0.000000 12 C 2.546431 0.000000 13 C 2.526275 2.530383 0.000000 14 C 1.531146 3.904866 3.073813 0.000000 15 C 1.505631 2.906631 3.874436 2.487229 0.000000 16 C 3.160082 3.103980 1.395712 3.825843 4.489544 17 C 3.570582 3.640905 1.397033 3.630759 4.920000 18 C 3.675298 4.446024 5.911360 4.279297 2.220710 19 C 4.439893 4.407130 2.451755 4.844865 5.827483 20 C 4.745080 4.807136 2.442487 4.685710 6.172533 21 C 4.907734 2.534592 3.628691 6.126380 5.435248 22 C 3.914589 4.583058 6.195844 4.756201 2.439111 23 C 5.072914 5.090938 2.798387 5.183567 6.530078 24 C 4.940442 5.564983 7.047596 5.331953 3.584022 25 C 5.644013 3.477887 4.237356 6.572783 6.146238 26 C 6.171154 6.702760 8.342746 6.607169 4.731104 27 C 5.219847 5.814774 7.061240 5.376990 4.120817 28 C 7.362439 7.829564 9.446204 7.682292 5.978376 29 C 6.582188 7.081415 8.331014 6.648918 5.506440 30 C 7.544770 8.000499 9.446840 7.705905 6.308196 31 C 8.919256 9.322072 10.745930 9.012093 7.718877 32 H 1.094381 2.818762 2.631189 2.151244 2.107960 33 H 2.796149 1.093038 3.466373 4.145582 2.574815 34 H 2.766333 1.089913 2.829853 4.236489 3.124687 35 H 2.165782 4.183824 3.546456 1.090898 2.744482 36 H 2.172309 4.240565 2.700689 1.093005 3.442451 37 H 2.164585 4.703012 4.014313 1.093149 2.718968 38 H 3.221859 2.408354 2.737248 3.781973 3.749279 39 H 3.759330 3.872777 2.130098 3.641746 4.947090 40 H 5.150420 5.091748 3.427674 5.621360 6.467096 41 H 5.628820 5.714712 3.427687 5.392110 7.030745 42 H 5.099801 2.874880 3.935832 6.405299 5.620930 43 H 4.948970 5.461806 7.197634 5.796463 3.499176 44 H 6.491158 4.460857 5.035952 7.287603 6.982773 45 H 6.358567 6.879907 8.610860 6.914368 4.862322 46 H 4.565765 5.215304 6.215258 4.616248 3.711686 47 H 8.302444 8.732140 10.430344 8.657506 6.875674 48 H 7.044964 7.513001 8.580109 6.978001 6.136830 16 17 18 19 20 16 C 0.000000 17 C 2.371566 0.000000 18 C 6.643827 6.823300 0.000000 19 C 1.385238 2.783487 8.003037 0.000000 20 C 2.758806 1.391640 8.157798 2.425257 0.000000 21 C 3.768867 4.309852 6.818477 4.531534 4.997267 22 C 6.660007 7.299805 1.373659 8.012122 8.564891 23 C 2.368916 2.386607 8.652422 1.387237 1.386348 24 C 7.918215 7.803910 1.470274 9.269671 9.172503 25 C 4.903508 4.348002 7.244146 5.577240 5.081559 26 C 9.130871 9.162275 2.511289 10.496550 10.527539 27 C 8.118199 7.584801 2.481637 9.420203 8.956454 28 C 10.326406 10.156625 3.780552 11.684688 11.534944 29 C 9.439087 8.753272 3.761651 10.724068 10.114606 30 C 10.470791 9.979492 4.273669 11.794278 11.353727 31 C 11.816173 11.197164 5.702636 13.125258 12.561729 32 H 2.738029 3.851171 4.308382 3.967464 4.817870 33 H 4.139253 4.493002 3.619499 5.471715 5.749787 34 H 2.893081 4.125306 4.782724 4.170702 5.120302 35 H 4.560351 3.845791 4.092857 5.579795 4.996954 36 H 3.363650 3.002812 5.346058 4.145050 3.845476 37 H 4.539225 4.631410 4.297477 5.500435 5.576097 38 H 4.025092 2.908341 4.931046 5.081358 4.228718 39 H 3.351862 1.084131 6.616184 3.867548 2.149133 40 H 2.153121 3.866843 8.653320 1.083410 3.411368 41 H 3.842857 2.165887 8.927486 3.401013 1.084135 42 H 3.698916 4.800971 7.092642 4.389419 5.367628 43 H 7.578420 8.339426 2.219836 8.919565 9.591037 44 H 5.790813 4.899513 7.948322 6.361007 5.539903 45 H 9.254424 9.554118 2.745160 10.622520 10.893513 46 H 7.355438 6.624994 2.668190 8.612513 7.985087 47 H 11.257827 11.186758 4.656492 12.624887 12.563834 48 H 9.778573 8.835393 4.629256 11.008899 10.163598 21 22 23 24 25 21 C 0.000000 22 C 6.875240 0.000000 23 C 5.072182 8.852157 0.000000 24 C 7.805600 2.539339 9.806888 0.000000 25 C 2.089705 7.664052 5.631423 7.930241 0.000000 26 C 8.856858 3.029355 11.108786 1.403346 9.055422 27 C 7.956489 3.776032 9.766154 1.402929 7.724573 28 C 9.889600 4.412638 12.213302 2.425529 9.874054 29 C 9.089082 4.958491 11.000647 2.426026 8.664435 30 C 9.999959 5.220288 12.170220 2.803608 9.700696 31 C 11.223510 6.625642 13.440801 4.232594 10.773649 32 H 4.948958 4.213325 4.838797 5.688319 6.037978 33 H 3.201965 3.824647 6.133010 4.641720 3.870379 34 H 2.648002 4.605601 5.111625 6.043722 4.137126 35 H 6.404072 4.865818 5.735767 4.895351 6.522059 36 H 6.152002 5.780724 4.323227 6.395746 6.579450 37 H 7.008176 4.632924 5.936800 5.357810 7.591616 38 H 3.679111 5.669677 5.131055 5.619084 3.143057 39 H 4.692620 7.283768 3.373841 7.427697 4.288521 40 H 5.042607 8.511468 2.162420 9.983786 6.325004 41 H 5.782197 9.438058 2.144950 9.846252 5.548928 42 H 1.081164 6.942559 5.166382 8.195493 3.149278 43 H 7.612263 1.080614 9.823248 2.949017 8.470718 44 H 3.135245 8.483088 6.222852 8.493058 1.081409 45 H 9.018796 2.733367 11.352792 2.164893 9.444794 46 H 7.345114 4.039231 8.860560 2.146571 7.005686 47 H 10.746931 5.073335 13.203906 3.408825 10.792016 48 H 9.408250 5.900117 11.153558 3.409494 8.755325 26 27 28 29 30 26 C 0.000000 27 C 2.414600 0.000000 28 C 1.385033 2.788994 0.000000 29 C 2.789364 1.385937 2.426884 0.000000 30 C 2.412612 2.412274 1.403003 1.401887 0.000000 31 C 3.718567 3.719465 2.452977 2.453515 1.428987 32 H 6.809181 6.140468 8.076874 7.519643 8.393288 33 H 5.726172 4.945084 6.825785 6.182922 7.027909 34 H 7.074086 6.498806 8.292010 7.805594 8.620830 35 H 6.231113 4.685969 7.171671 5.872396 7.023128 36 H 7.688619 6.364349 8.747767 7.604479 8.716471 37 H 6.514700 5.552880 7.612946 6.804234 7.744566 38 H 6.945516 5.268814 7.798534 6.343993 7.541476 39 H 8.815684 7.029238 9.702186 8.105284 9.391214 40 H 11.151692 10.242970 12.388788 11.574252 12.588358 41 H 11.226536 9.500009 12.161285 10.580477 11.872505 42 H 9.177966 8.508265 10.291289 9.696899 10.532894 43 H 2.922748 4.322030 4.258669 5.322879 5.301762 44 H 9.617003 8.136704 10.323270 8.954116 10.023386 45 H 1.085013 3.404506 2.130821 3.874274 3.389198 46 H 3.393055 1.084185 3.873100 2.148078 3.398849 47 H 2.147263 3.873761 1.084778 3.409356 2.158913 48 H 3.874248 2.148480 3.409532 1.084893 2.157826 31 32 33 34 35 31 C 0.000000 32 H 9.793711 0.000000 33 H 8.344793 3.257870 0.000000 34 H 9.981586 2.609182 1.779648 0.000000 35 H 8.265154 3.059497 4.253879 4.743354 0.000000 36 H 9.995833 2.499027 4.713879 4.530876 1.776339 37 H 9.054149 2.476453 4.852337 4.878294 1.774386 38 H 8.708022 4.034413 2.593438 3.459707 3.483187 39 H 10.540168 4.309260 4.529279 4.583339 3.537612 40 H 13.946088 4.494158 6.149471 4.651480 6.451208 41 H 13.017699 5.796714 6.603375 6.120600 5.557136 42 H 11.802755 4.912385 3.586337 2.548795 6.839655 43 H 6.636525 5.146413 4.666349 5.387860 5.922140 44 H 10.998696 6.969314 4.764618 5.189277 7.117452 45 H 4.581838 6.841833 5.922648 7.089228 6.698177 46 H 4.598652 5.572168 4.465225 5.997099 3.825534 47 H 2.674798 8.955088 7.710569 9.129064 8.192179 48 H 2.675887 8.048515 6.678432 8.332679 6.087590 36 37 38 39 40 36 H 0.000000 37 H 1.772621 0.000000 38 H 3.984356 4.817125 0.000000 39 H 3.153658 4.698822 2.421692 0.000000 40 H 4.950461 6.147348 6.059177 4.950865 0.000000 41 H 4.513224 6.281186 4.778147 2.500402 4.299670 42 H 6.418891 7.185355 4.509752 5.359440 4.681561 43 H 6.816084 5.593361 6.664918 8.344931 9.350634 44 H 7.263221 8.337615 3.667694 4.675047 7.143740 45 H 8.000863 6.729520 7.468043 9.319546 11.188578 46 H 5.531462 4.937752 4.364830 6.013038 9.487906 47 H 9.734458 8.528170 8.826477 10.758990 13.290935 48 H 7.849051 7.215519 6.434546 8.081308 11.917115 41 42 43 44 45 41 H 0.000000 42 H 6.242024 0.000000 43 H 10.483425 7.606889 0.000000 44 H 5.818806 4.166165 9.291843 0.000000 45 H 11.664043 9.216997 2.261040 10.089159 0.000000 46 H 8.482001 7.961341 4.792178 7.393000 4.297025 47 H 13.211949 11.101033 4.708315 11.248182 2.453832 48 H 10.525205 10.105757 6.344603 8.925565 4.959132 46 47 48 46 H 0.000000 47 H 4.957875 0.000000 48 H 2.481267 4.304879 0.000000 Symmetry turned off by external request. Stoichiometry C22H17F2N5OS Framework group C1[X(C22H17F2N5OS)] Deg. of freedom 138 Full point group C1 NOp 1 Rotational constants (GHZ): 0.2740330 0.0625452 0.0595600 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -89.01255 -24.77722 -24.76621 -19.19471 -14.47714 Alpha occ. eigenvalues -- -14.41281 -14.38208 -14.37594 -14.37436 -10.31652 Alpha occ. eigenvalues -- -10.31245 -10.30215 -10.29244 -10.28930 -10.27118 Alpha occ. eigenvalues -- -10.27071 -10.26579 -10.26382 -10.26115 -10.25710 Alpha occ. eigenvalues -- -10.25027 -10.24515 -10.24255 -10.24127 -10.23868 Alpha occ. eigenvalues -- -10.23553 -10.23478 -10.23368 -10.23043 -10.22807 Alpha occ. eigenvalues -- -10.20416 -8.02902 -5.97544 -5.97180 -5.96916 Alpha occ. eigenvalues -- -1.26230 -1.25501 -1.12166 -1.05943 -1.00083 Alpha occ. eigenvalues -- -0.93928 -0.93108 -0.89997 -0.89861 -0.87677 Alpha occ. eigenvalues -- -0.84624 -0.82962 -0.81813 -0.79135 -0.78434 Alpha occ. eigenvalues -- -0.78362 -0.76488 -0.74736 -0.69084 -0.67476 Alpha occ. eigenvalues -- -0.65725 -0.65610 -0.65429 -0.64241 -0.62388 Alpha occ. eigenvalues -- -0.61691 -0.60493 -0.58253 -0.57469 -0.56289 Alpha occ. eigenvalues -- -0.55740 -0.55233 -0.53524 -0.53197 -0.51330 Alpha occ. eigenvalues -- -0.50973 -0.49999 -0.49252 -0.48879 -0.48149 Alpha occ. eigenvalues -- -0.47902 -0.47129 -0.46356 -0.46012 -0.45483 Alpha occ. eigenvalues -- -0.45105 -0.44770 -0.44523 -0.44264 -0.43775 Alpha occ. eigenvalues -- -0.42693 -0.41614 -0.41399 -0.40387 -0.40081 Alpha occ. eigenvalues -- -0.38889 -0.38601 -0.38281 -0.37679 -0.37560 Alpha occ. eigenvalues -- -0.37294 -0.37148 -0.36928 -0.36355 -0.35796 Alpha occ. eigenvalues -- -0.34465 -0.33688 -0.31588 -0.31017 -0.30433 Alpha occ. eigenvalues -- -0.30124 -0.29452 -0.28761 -0.28332 -0.28163 Alpha occ. eigenvalues -- -0.27470 -0.26005 -0.23937 Alpha virt. eigenvalues -- -0.06637 -0.03261 -0.01791 -0.01560 -0.00763 Alpha virt. eigenvalues -- -0.00340 0.01172 0.03392 0.03603 0.04275 Alpha virt. eigenvalues -- 0.08085 0.08670 0.10001 0.10728 0.10840 Alpha virt. eigenvalues -- 0.12349 0.12815 0.12912 0.13758 0.14504 Alpha virt. eigenvalues -- 0.14758 0.15133 0.15535 0.15677 0.16771 Alpha virt. eigenvalues -- 0.17163 0.17524 0.17651 0.18224 0.18421 Alpha virt. eigenvalues -- 0.18925 0.19894 0.20051 0.20874 0.21328 Alpha virt. eigenvalues -- 0.21726 0.22093 0.22701 0.23593 0.24268 Alpha virt. eigenvalues -- 0.24947 0.25335 0.25986 0.26766 0.27480 Alpha virt. eigenvalues -- 0.28934 0.30008 0.30150 0.30924 0.32147 Alpha virt. eigenvalues -- 0.33082 0.33474 0.34369 0.35330 0.36651 Alpha virt. eigenvalues -- 0.37507 0.38207 0.38823 0.40065 0.40694 Alpha virt. eigenvalues -- 0.43345 0.43709 0.44845 0.45149 0.48200 Alpha virt. eigenvalues -- 0.48747 0.49983 0.50445 0.50933 0.51771 Alpha virt. eigenvalues -- 0.52020 0.52630 0.52733 0.53438 0.54161 Alpha virt. eigenvalues -- 0.54267 0.54537 0.54810 0.55017 0.56311 Alpha virt. eigenvalues -- 0.57076 0.57413 0.57547 0.58321 0.58474 Alpha virt. eigenvalues -- 0.58863 0.59197 0.59374 0.59874 0.60406 Alpha virt. eigenvalues -- 0.60773 0.61099 0.61908 0.62205 0.62836 Alpha virt. eigenvalues -- 0.63770 0.64714 0.65007 0.65644 0.65809 Alpha virt. eigenvalues -- 0.66027 0.66222 0.66482 0.66592 0.67728 Alpha virt. eigenvalues -- 0.68614 0.69932 0.71232 0.71369 0.72576 Alpha virt. eigenvalues -- 0.73009 0.73771 0.74534 0.74795 0.75813 Alpha virt. eigenvalues -- 0.76918 0.77452 0.78290 0.78505 0.79014 Alpha virt. eigenvalues -- 0.79257 0.79920 0.80041 0.80716 0.80989 Alpha virt. eigenvalues -- 0.81901 0.82218 0.82729 0.83021 0.83757 Alpha virt. eigenvalues -- 0.84051 0.84412 0.84867 0.85754 0.86291 Alpha virt. eigenvalues -- 0.87105 0.87386 0.87897 0.88218 0.88649 Alpha virt. eigenvalues -- 0.89049 0.89710 0.90257 0.90683 0.91544 Alpha virt. eigenvalues -- 0.92576 0.93461 0.94102 0.95039 0.95400 Alpha virt. eigenvalues -- 0.95607 0.96076 0.97525 0.98125 0.98884 Alpha virt. eigenvalues -- 0.99395 0.99837 1.00447 1.01815 1.02605 Alpha virt. eigenvalues -- 1.03836 1.04984 1.05416 1.07267 1.09228 Alpha virt. eigenvalues -- 1.10572 1.11875 1.12801 1.13492 1.14090 Alpha virt. eigenvalues -- 1.15062 1.15722 1.16667 1.17130 1.17858 Alpha virt. eigenvalues -- 1.18597 1.19170 1.21049 1.21992 1.22090 Alpha virt. eigenvalues -- 1.22774 1.23186 1.25288 1.25843 1.27752 Alpha virt. eigenvalues -- 1.28090 1.28553 1.30033 1.30682 1.31401 Alpha virt. eigenvalues -- 1.32740 1.33223 1.34088 1.34969 1.35830 Alpha virt. eigenvalues -- 1.36417 1.36968 1.37224 1.37537 1.37821 Alpha virt. eigenvalues -- 1.38106 1.38918 1.39363 1.40064 1.41347 Alpha virt. eigenvalues -- 1.42713 1.43059 1.43512 1.44430 1.45340 Alpha virt. eigenvalues -- 1.46617 1.47370 1.48413 1.49258 1.49865 Alpha virt. eigenvalues -- 1.51406 1.51736 1.52311 1.53311 1.54562 Alpha virt. eigenvalues -- 1.56779 1.58233 1.59780 1.62496 1.63175 Alpha virt. eigenvalues -- 1.64600 1.65676 1.67850 1.68753 1.70432 Alpha virt. eigenvalues -- 1.71803 1.73305 1.74791 1.75005 1.75470 Alpha virt. eigenvalues -- 1.76249 1.76774 1.77303 1.77960 1.79644 Alpha virt. eigenvalues -- 1.80087 1.80365 1.80884 1.81415 1.81671 Alpha virt. eigenvalues -- 1.81851 1.82944 1.84672 1.85421 1.85991 Alpha virt. eigenvalues -- 1.86940 1.88245 1.89268 1.89829 1.90829 Alpha virt. eigenvalues -- 1.91392 1.91881 1.92344 1.93092 1.93254 Alpha virt. eigenvalues -- 1.93567 1.93971 1.94979 1.95658 1.96459 Alpha virt. eigenvalues -- 1.96648 1.97608 1.97892 1.98108 1.99969 Alpha virt. eigenvalues -- 2.00421 2.00827 2.02842 2.03642 2.05090 Alpha virt. eigenvalues -- 2.05162 2.06083 2.06144 2.06610 2.08182 Alpha virt. eigenvalues -- 2.08319 2.09705 2.10571 2.11264 2.12189 Alpha virt. eigenvalues -- 2.12415 2.12838 2.14330 2.15156 2.16214 Alpha virt. eigenvalues -- 2.17444 2.18226 2.19897 2.21231 2.22137 Alpha virt. eigenvalues -- 2.22748 2.23946 2.24524 2.25754 2.25945 Alpha virt. eigenvalues -- 2.26765 2.27295 2.27835 2.28361 2.29581 Alpha virt. eigenvalues -- 2.29872 2.30868 2.30970 2.31940 2.33140 Alpha virt. eigenvalues -- 2.34614 2.35093 2.35892 2.36983 2.38011 Alpha virt. eigenvalues -- 2.38682 2.39898 2.39954 2.40871 2.41249 Alpha virt. eigenvalues -- 2.42086 2.43853 2.45290 2.45750 2.46847 Alpha virt. eigenvalues -- 2.47843 2.48976 2.49111 2.49981 2.50293 Alpha virt. eigenvalues -- 2.50886 2.52626 2.53721 2.54306 2.55705 Alpha virt. eigenvalues -- 2.56998 2.57159 2.57836 2.58456 2.58732 Alpha virt. eigenvalues -- 2.59061 2.59362 2.60251 2.61135 2.61337 Alpha virt. eigenvalues -- 2.61655 2.64048 2.64750 2.65748 2.66265 Alpha virt. eigenvalues -- 2.67571 2.68485 2.68995 2.69054 2.70163 Alpha virt. eigenvalues -- 2.71877 2.73082 2.75236 2.75938 2.76249 Alpha virt. eigenvalues -- 2.77333 2.78593 2.79503 2.80502 2.82625 Alpha virt. eigenvalues -- 2.83344 2.83828 2.84460 2.87043 2.88935 Alpha virt. eigenvalues -- 2.89970 2.91492 2.91670 2.94107 2.94483 Alpha virt. eigenvalues -- 2.96636 2.98326 3.01596 3.04467 3.05419 Alpha virt. eigenvalues -- 3.05961 3.07203 3.09024 3.10779 3.13181 Alpha virt. eigenvalues -- 3.14197 3.18485 3.19126 3.19967 3.20248 Alpha virt. eigenvalues -- 3.24389 3.26150 3.27160 3.31153 3.32293 Alpha virt. eigenvalues -- 3.36126 3.36885 3.39491 3.40859 3.46076 Alpha virt. eigenvalues -- 3.47294 3.48132 3.48542 3.50437 3.52591 Alpha virt. eigenvalues -- 3.54882 3.56736 3.57610 3.78697 3.79972 Alpha virt. eigenvalues -- 3.84418 3.97295 4.03334 4.06767 4.07933 Alpha virt. eigenvalues -- 4.09271 4.10862 4.14831 4.15450 4.16402 Alpha virt. eigenvalues -- 4.18093 4.19769 4.23173 4.29334 4.32774 Alpha virt. eigenvalues -- 4.36672 4.37903 4.42103 4.43502 4.43849 Alpha virt. eigenvalues -- 4.44789 4.49034 4.53525 4.59877 4.64792 Alpha virt. eigenvalues -- 4.64922 4.76582 4.87328 4.91824 5.32052 Alpha virt. eigenvalues -- 5.70817 Condensed to atoms (all 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0.000000 -0.000000 2 F -0.000000 0.000002 -0.000019 -0.000452 0.000001 0.000254 3 F 0.000000 0.000000 -0.000021 -0.001602 -0.000968 0.000000 4 O 0.000193 0.286079 0.020597 0.000000 0.000004 0.000001 5 N 0.000001 -0.008838 0.000055 0.000000 -0.000001 -0.041626 6 N -0.000329 0.000027 -0.000000 -0.000000 0.000000 -0.000000 7 N 0.000000 0.057703 0.000067 0.000000 -0.000001 0.002815 8 N 0.000000 0.000334 -0.000001 0.000000 0.000000 -0.029296 9 N 0.000000 -0.000000 -0.000000 0.000000 0.000000 0.000000 10 C 0.004701 -0.028735 -0.012955 -0.000079 -0.000090 -0.000026 11 C -0.031354 0.006152 -0.000003 0.000002 0.000001 0.000007 12 C -0.000064 -0.008724 0.000542 0.000001 0.000001 0.001598 13 C 0.000017 -0.000219 -0.037168 0.004971 0.003521 0.000053 14 C 0.385442 -0.000019 0.000352 0.000000 -0.000001 -0.000000 15 C -0.002592 0.000006 -0.000023 -0.000000 -0.000000 0.000000 16 C 0.000044 0.000021 0.004948 -0.029553 0.000284 0.000122 17 C 0.000006 0.000474 0.370242 -0.000150 -0.030553 0.000001 18 C -0.000067 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 19 C -0.000001 0.000006 0.000152 0.363333 0.005356 -0.000009 20 C 0.000002 -0.000049 -0.028372 0.005215 0.373824 0.000002 21 C 0.000000 0.001255 -0.000000 0.000001 -0.000000 0.393356 22 C -0.000064 0.000001 0.000000 0.000000 0.000000 -0.000000 23 C -0.000000 -0.000004 0.002868 -0.029014 -0.034887 -0.000002 24 C 0.000001 -0.000001 -0.000000 -0.000000 -0.000000 -0.000000 25 C -0.000000 -0.000414 0.000013 -0.000000 0.000000 0.005608 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 -0.004330 -0.000182 -0.000021 0.000004 0.000000 -0.000003 33 H -0.000001 0.000401 -0.000020 -0.000000 -0.000000 -0.000051 34 H -0.000007 0.000105 -0.000040 -0.000000 0.000000 0.001615 35 H -0.026915 -0.000144 0.000038 -0.000000 -0.000000 -0.000000 36 H -0.026899 -0.000049 0.000004 -0.000001 -0.000003 -0.000000 37 H 0.556894 0.000004 0.000007 0.000000 0.000000 0.000000 38 H 0.000004 0.343835 -0.000209 -0.000000 0.000001 -0.000019 39 H 0.000007 -0.000209 0.521800 0.000010 -0.004330 0.000000 40 H 0.000000 -0.000000 0.000010 0.511013 -0.000110 0.000002 41 H 0.000000 0.000001 -0.004330 -0.000110 0.524186 -0.000000 42 H 0.000000 -0.000019 0.000000 0.000002 -0.000000 0.471758 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 -0.000100 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 -0.029549 0.000000 -0.000031 0.000122 -0.000000 -0.000000 2 F 0.000000 -0.000000 0.000000 -0.000000 0.000000 -0.000000 3 F -0.000000 0.000000 0.000000 -0.000000 0.000000 0.000000 4 O -0.000000 0.000006 0.000000 0.000280 -0.000000 -0.000000 5 N 0.000000 0.004972 -0.000000 -0.000000 0.000000 0.000000 6 N 0.003924 -0.000000 0.000010 0.017051 0.000001 -0.000003 7 N 0.000000 -0.047616 -0.000000 0.000000 -0.000000 -0.000000 8 N -0.000000 -0.040159 0.000000 0.000000 -0.000000 -0.000000 9 N 0.000000 -0.000000 -0.000000 -0.000000 0.000539 0.000520 10 C 0.000001 0.000002 -0.000000 0.000003 0.000000 -0.000000 11 C -0.000032 0.000000 0.000000 -0.000060 0.000000 0.000000 12 C 0.000000 -0.000127 0.000000 -0.000000 -0.000000 0.000000 13 C -0.000000 0.000003 0.000000 0.000000 -0.000000 -0.000000 14 C 0.000001 0.000000 0.000000 0.000006 -0.000000 -0.000000 15 C 0.002462 -0.000000 0.000000 -0.000427 -0.000000 0.000000 16 C -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 17 C 0.000000 0.000008 -0.000000 0.000000 0.000000 0.000000 18 C -0.005100 0.000000 -0.010598 -0.010877 -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 0.005964 -0.000000 -0.000000 -0.000000 0.000000 22 C 0.363072 -0.000000 0.004513 0.000665 0.000004 0.000001 23 C 0.000000 -0.000000 0.000000 0.000000 0.000000 -0.000000 24 C -0.005808 0.000000 -0.034172 -0.039624 0.002628 0.002824 25 C 0.000000 0.404363 -0.000000 -0.000000 0.000000 0.000000 26 C 0.002396 -0.000000 0.373490 0.004504 -0.028323 0.000475 27 C -0.000187 0.000000 0.004610 0.376005 0.000532 -0.028359 28 C 0.000078 0.000000 -0.032951 0.000435 0.379505 0.003903 29 C 0.000002 -0.000000 0.000493 -0.034033 0.003831 0.380308 30 C 0.000000 -0.000000 0.003432 0.003538 -0.038953 -0.040017 31 C 0.000000 0.000000 -0.000201 -0.000180 -0.005303 -0.005492 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 0.000005 0.000000 -0.000000 -0.000000 0.000000 35 H -0.000000 -0.000000 0.000000 0.000163 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 -0.000100 -0.000000 -0.000000 0.000000 0.000000 43 H 0.468712 -0.000000 0.002307 -0.000009 -0.000001 0.000000 44 H -0.000000 0.499401 -0.000000 -0.000000 0.000000 0.000000 45 H 0.002307 -0.000000 0.540313 -0.000132 -0.004296 0.000015 46 H -0.000009 -0.000000 -0.000132 0.518076 0.000014 -0.004183 47 H -0.000001 0.000000 -0.004296 0.000014 0.520672 -0.000131 48 H 0.000000 0.000000 0.000015 -0.004183 -0.000131 0.520892 Mulliken charges: 1 1 S 0.302328 2 F -0.300368 3 F -0.295963 4 O -0.579511 5 N -0.285067 6 N -0.461356 7 N -0.326800 8 N -0.507058 9 N -0.528582 10 C 0.216786 11 C -0.148983 12 C -0.113798 13 C -0.008332 14 C -0.381069 15 C 0.034810 16 C 0.337163 17 C -0.151392 18 C 0.257939 19 C -0.240747 20 C -0.189574 21 C 0.276491 22 C -0.392583 23 C 0.362795 24 C 0.054583 25 C 0.211193 26 C -0.156620 27 C -0.146337 28 C -0.117247 29 C -0.110916 30 C 0.041586 31 C 0.277142 32 H 0.160172 33 H 0.197163 34 H 0.179766 35 H 0.165555 36 H 0.144083 37 H 0.144191 38 H 0.351214 39 H 0.161490 40 H 0.176408 41 H 0.163765 42 H 0.193940 43 H 0.197741 44 H 0.173314 45 H 0.153198 46 H 0.168642 47 H 0.169445 48 H 0.169402 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.302328 2 F -0.300368 3 F -0.295963 4 O -0.228297 5 N -0.285067 6 N -0.461356 7 N -0.326800 8 N -0.507058 9 N -0.528582 10 C 0.216786 11 C 0.011189 12 C 0.263131 13 C -0.008332 14 C 0.072760 15 C 0.034810 16 C 0.337163 17 C 0.010098 18 C 0.257939 19 C -0.064339 20 C -0.025809 21 C 0.470431 22 C -0.194842 23 C 0.362795 24 C 0.054583 25 C 0.384506 26 C -0.003422 27 C 0.022305 28 C 0.052198 29 C 0.058486 30 C 0.041586 31 C 0.277142 Electronic spatial extent (au): = 17415.7835 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.1823 Y= -3.1305 Z= 5.0434 Tot= 7.8798 Quadrupole moment (field-independent basis, Debye-Ang): XX= -248.1313 YY= -190.0088 ZZ= -165.7851 XY= -4.9195 XZ= 24.9393 YZ= -5.9687 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8229 YY= 11.2996 ZZ= 35.5233 XY= -4.9195 XZ= 24.9393 YZ= -5.9687 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -601.4208 YYY= 10.4600 ZZZ= -38.5749 XYY= 11.1767 XXY= -136.7785 XXZ= 218.2280 XZZ= -27.8109 YZZ= 15.7299 YYZ= -36.9907 XYZ= 23.4317 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25292.7432 YYYY= -3005.8923 ZZZZ= -1934.9026 XXXY= -684.9145 XXXZ= 1610.9061 YYYX= 355.0653 YYYZ= 36.3877 ZZZX= 33.7457 ZZZY= 145.5670 XXYY= -3881.4683 XXZZ= -3362.7577 YYZZ= -813.6822 XXYZ= 84.8651 YYXZ= 55.0810 ZZXY= -47.6832 N-N= 3.091579627477D+03 E-N=-1.038315783945D+04 KE= 1.781240573122D+03 THE ONE-EYED VIEW OF OUR UNIVERSE SAYS YOU MUST NOT LOOK FAR AFIELD FOR PROBLEMS. SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Error termination request processed by link 9999. Error termination via Lnk1e in /opt/g16/l9999.exe at Thu Jun 8 14:40:26 2023. Job cpu time: 1 days 16 hours 57 minutes 21.9 seconds. Elapsed time: 0 days 10 hours 15 minutes 6.8 seconds. File lengths (MBytes): RWF= 400 Int= 0 D2E= 0 Chk= 29 Scr= 1